 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Ca_Minus_Glu.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/crystal_high_Ca_Minus_Glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-3868.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      3871.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Apr-2020 
 ******************************************
 %chk=crystal_high_Ca_Minus_Glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 C                    -1   -3.38421  -2.64813   3.07585 
 C                    0    -2.73863  -3.46725   1.92484 
 C                    0    -1.49739  -2.81055   1.39497 
 C                    0    -1.27392  -2.08412   0.23753 
 N                    0    -0.29332  -2.73519   2.11398 
 C                    0     0.60076  -1.97936   1.40317 
 N                    0     0.03139  -1.55903   0.26056 
 C                    -1   -2.04602   4.2085    2.70064 
 C                    0    -1.9803    4.34176   1.15513 
 C                    0    -0.93318   3.4485    0.55584 
 C                    0    -1.02178   2.22451  -0.0854 
 N                    0     0.44293   3.70945   0.65449 
 C                    0     1.13377   2.66777   0.09493 
 N                    0     0.27092   1.74174  -0.35444 
 C                    -1    5.2266    0.27954   2.43548 
 C                    0     5.77426  -0.0957    1.03963 
 C                    0     4.67616  -0.21931   0.01868 
 C                    0     3.31208  -0.0208    0.13203 
 N                    0     4.86958  -0.58792  -1.32181 
 C                    0     3.65549  -0.60345  -1.96254 
 N                    0     2.68518  -0.26264  -1.10308 
 H                    0    -4.30353  -3.13776   3.41808 
 H                    0    -3.63961  -1.63901   2.74029 
 H                    0    -2.7117   -2.56354   3.94037 
 H                    0    -3.4495   -3.55875   1.09715 
 H                    0    -2.52147  -4.48757   2.27163 
 H                    0    -1.9523   -1.93104  -0.592 
 H                    0    -0.11447  -3.17826   3.00647 
 H                    0     1.61067  -1.78453   1.7232 
 H                    0    -2.26736   3.17526   2.99267 
 H                    0    -2.83388   4.85465   3.10483 
 H                    0    -1.09922   4.5011    3.17344 
 H                    0    -2.95025   4.07248   0.72337 
 H                    0    -1.79578   5.38971   0.87986 
 H                    0    -1.90254   1.69377  -0.41549 
 H                    0     0.85441   4.54371   1.0541 
 H                    0     2.20738   2.62888   0.01413 
 H                    0     4.70554   1.24459   2.4144 
 H                    0     4.53502  -0.48468   2.81097 
 H                    0     6.05071   0.36281   3.15173 
 H                    0     6.32632  -1.04438   1.10709 
 H                    0     6.50008   0.66434   0.71561 
 H                    0     2.75332   0.27982   1.0023 
 H                    0     5.76084  -0.80894  -1.75028 
 H                    0     3.52282  -0.8561   -3.00244 
 O                    0    -0.6254   -0.32236  -2.6373 
 H                    0    -0.56952  -0.89574  -3.41995 
 H                    0    -1.62934   0.02055  -2.43502 
 Ca                   0     0.59644  -0.14986  -1.17335 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         Frozen                          !
 ! Y1    R(1,-2)                -2.6481         Frozen                          !
 ! Z1    R(1,-3)                 3.0758         Frozen                          !
 ! X8    R(8,-1)                -2.046          Frozen                          !
 ! Y8    R(8,-2)                 4.2085         Frozen                          !
 ! Z8    R(8,-3)                 2.7006         Frozen                          !
 ! X15   R(15,-1)                5.2266         Frozen                          !
 ! Y15   R(15,-2)                0.2795         Frozen                          !
 ! Z15   R(15,-3)                2.4355         Frozen                          !
 ! R1    R(1,2)                  1.5532         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.0964         estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0937         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0986         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5009         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0949         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0993         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4044         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4072         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0825         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3696         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0123         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.344          estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0772         estimate D2E/DX2                !
 ! R16   R(7,49)                 2.0883         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5526         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0962         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.098          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5012         estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0953         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0991         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3846         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4041         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4059         estimate D2E/DX2                !
 ! R27   R(11,35)                1.08           estimate D2E/DX2                !
 ! R28   R(12,13)                1.3695         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0124         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3431         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0774         estimate D2E/DX2                !
 ! R32   R(14,49)                2.0868         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5457         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0969         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.095          estimate D2E/DX2                !
 ! R37   R(16,17)                1.5045         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0997         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0998         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3831         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4036         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4061         estimate D2E/DX2                !
 ! R43   R(18,43)                1.077          estimate D2E/DX2                !
 ! R44   R(19,20)                1.3729         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0133         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3403         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0783         estimate D2E/DX2                !
 ! R48   R(21,49)                2.093          estimate D2E/DX2                !
 ! R49   R(46,47)                0.9718         estimate D2E/DX2                !
 ! R50   R(46,48)                1.08           estimate D2E/DX2                !
 ! R51   R(46,49)                1.9146         estimate D2E/DX2                !
 ! A1    A(2,1,22)             110.1402         estimate D2E/DX2                !
 ! A2    A(2,1,23)             110.8722         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.6744         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.1811         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5811         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2621         estimate D2E/DX2                !
 ! A7    A(1,2,3)              111.9998         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.5364         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.7431         estimate D2E/DX2                !
 ! A10   A(3,2,25)             107.8563         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.7387         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.8078         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.1557         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.4876         estimate D2E/DX2                !
 ! A15   A(4,3,5)              105.1549         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.3775         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8514         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.7595         estimate D2E/DX2                !
 ! A19   A(3,5,6)              108.879          estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.4028         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.7139         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.7095         estimate D2E/DX2                !
 ! A23   A(5,6,29)             123.8931         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.3835         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.8688         estimate D2E/DX2                !
 ! A26   A(4,7,49)             119.4424         estimate D2E/DX2                !
 ! A27   A(6,7,49)             132.8546         estimate D2E/DX2                !
 ! A28   A(9,8,30)             110.7686         estimate D2E/DX2                !
 ! A29   A(9,8,31)             110.2953         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.6695         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.1935         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.0931         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6925         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.0759         estimate D2E/DX2                !
 ! A35   A(8,9,33)             109.4989         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.7694         estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.3032         estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.5036         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.5199         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.7788         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.024          estimate D2E/DX2                !
 ! A42   A(11,10,12)           105.0428         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.4715         estimate D2E/DX2                !
 ! A44   A(10,11,35)           128.9137         estimate D2E/DX2                !
 ! A45   A(14,11,35)           121.5085         estimate D2E/DX2                !
 ! A46   A(10,12,13)           108.9244         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.3946         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.6648         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.6983         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.1112         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.1722         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8533         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.9916         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.9995         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.3784         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.307          estimate D2E/DX2                !
 ! A57   A(16,15,40)           110.0289         estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6636         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.6476         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.6717         estimate D2E/DX2                !
 ! A61   A(15,16,17)           111.9727         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.384          estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3983         estimate D2E/DX2                !
 ! A64   A(17,16,41)           109.7047         estimate D2E/DX2                !
 ! A65   A(17,16,42)           109.7892         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.436          estimate D2E/DX2                !
 ! A67   A(16,17,18)           130.726          estimate D2E/DX2                !
 ! A68   A(16,17,19)           124.6858         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.5881         estimate D2E/DX2                !
 ! A70   A(17,18,21)           110.0625         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.1669         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.7694         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.0753         estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.6129         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.3117         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.7604         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.161          estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.0786         estimate D2E/DX2                !
 ! A79   A(18,21,20)           106.5136         estimate D2E/DX2                !
 ! A80   A(18,21,49)           117.7219         estimate D2E/DX2                !
 ! A81   A(20,21,49)           135.6172         estimate D2E/DX2                !
 ! A82   A(47,46,48)           113.0554         estimate D2E/DX2                !
 ! A83   A(47,46,49)           129.2158         estimate D2E/DX2                !
 ! A84   A(48,46,49)           114.923          estimate D2E/DX2                !
 ! A85   A(7,49,14)            107.4578         estimate D2E/DX2                !
 ! A86   A(7,49,21)            102.1582         estimate D2E/DX2                !
 ! A87   A(7,49,46)            106.9505         estimate D2E/DX2                !
 ! A88   A(14,49,21)           101.0312         estimate D2E/DX2                !
 ! A89   A(14,49,46)           106.3902         estimate D2E/DX2                !
 ! A90   A(21,49,46)           131.1239         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.228          estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.6062         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.352          estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            58.5235         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.0983         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -178.0565         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -62.3024         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          178.0758         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.1176         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -103.5291         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             70.5077         estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            17.0732         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -168.89           estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           133.6133         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -52.35           estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            173.9236         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -7.2995         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -0.9263         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           177.8506         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -174.8789         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             5.8352         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.4728         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.8131         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.052          estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -169.7996         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -177.7996         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           11.3488         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1743         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -178.5473         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.4574         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)            0.7357         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.7416         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           168.3715         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           177.9403         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -12.9466         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           93.6241         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)         -160.5366         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -20.2725         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)          -74.3971         estimate D2E/DX2                !
 ! D40   D(6,7,49,21)           31.4422         estimate D2E/DX2                !
 ! D41   D(6,7,49,46)          171.7062         estimate D2E/DX2                !
 ! D42   D(30,8,9,10)          -58.95           estimate D2E/DX2                !
 ! D43   D(30,8,9,33)           61.2567         estimate D2E/DX2                !
 ! D44   D(30,8,9,34)          177.8599         estimate D2E/DX2                !
 ! D45   D(31,8,9,10)         -178.704          estimate D2E/DX2                !
 ! D46   D(31,8,9,33)          -58.4973         estimate D2E/DX2                !
 ! D47   D(31,8,9,34)           58.106          estimate D2E/DX2                !
 ! D48   D(32,8,9,10)           61.5864         estimate D2E/DX2                !
 ! D49   D(32,8,9,33)         -178.207          estimate D2E/DX2                !
 ! D50   D(32,8,9,34)          -61.6037         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          101.0125         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)          -73.7572         estimate D2E/DX2                !
 ! D53   D(33,9,10,11)         -19.8877         estimate D2E/DX2                !
 ! D54   D(33,9,10,12)         165.3425         estimate D2E/DX2                !
 ! D55   D(34,9,10,11)        -136.2122         estimate D2E/DX2                !
 ! D56   D(34,9,10,12)          49.0181         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)        -174.6529         estimate D2E/DX2                !
 ! D58   D(9,10,11,35)           9.1086         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.8078         estimate D2E/DX2                !
 ! D60   D(12,10,11,35)       -175.4307         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)         175.6634         estimate D2E/DX2                !
 ! D62   D(9,10,12,36)          -5.7321         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.3002         estimate D2E/DX2                !
 ! D64   D(11,10,12,36)        178.3043         estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -1.0305         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)        174.8998         estimate D2E/DX2                !
 ! D67   D(35,11,14,13)        175.537          estimate D2E/DX2                !
 ! D68   D(35,11,14,49)         -8.5327         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)         -0.3402         estimate D2E/DX2                !
 ! D70   D(10,12,13,37)        178.186          estimate D2E/DX2                !
 ! D71   D(36,12,13,14)       -178.94           estimate D2E/DX2                !
 ! D72   D(36,12,13,37)         -0.4138         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.8298         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)       -174.5958         estimate D2E/DX2                !
 ! D75   D(37,13,14,11)       -177.6586         estimate D2E/DX2                !
 ! D76   D(37,13,14,49)          6.9158         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)         -67.6688         estimate D2E/DX2                !
 ! D78   D(11,14,49,21)       -174.3021         estimate D2E/DX2                !
 ! D79   D(11,14,49,46)         46.6032         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         107.1678         estimate D2E/DX2                !
 ! D81   D(13,14,49,21)          0.5346         estimate D2E/DX2                !
 ! D82   D(13,14,49,46)       -138.5601         estimate D2E/DX2                !
 ! D83   D(38,15,16,17)        -60.6043         estimate D2E/DX2                !
 ! D84   D(38,15,16,41)        177.5665         estimate D2E/DX2                !
 ! D85   D(38,15,16,42)         61.342          estimate D2E/DX2                !
 ! D86   D(39,15,16,17)         60.832          estimate D2E/DX2                !
 ! D87   D(39,15,16,41)        -60.9972         estimate D2E/DX2                !
 ! D88   D(39,15,16,42)       -177.2218         estimate D2E/DX2                !
 ! D89   D(40,15,16,17)       -179.8939         estimate D2E/DX2                !
 ! D90   D(40,15,16,41)         58.277          estimate D2E/DX2                !
 ! D91   D(40,15,16,42)        -57.9476         estimate D2E/DX2                !
 ! D92   D(15,16,17,18)          1.8677         estimate D2E/DX2                !
 ! D93   D(15,16,17,19)       -177.9906         estimate D2E/DX2                !
 ! D94   D(41,16,17,18)        123.5128         estimate D2E/DX2                !
 ! D95   D(41,16,17,19)        -56.3455         estimate D2E/DX2                !
 ! D96   D(42,16,17,18)       -119.8545         estimate D2E/DX2                !
 ! D97   D(42,16,17,19)         60.2872         estimate D2E/DX2                !
 ! D98   D(16,17,18,21)       -179.7886         estimate D2E/DX2                !
 ! D99   D(16,17,18,43)          0.6101         estimate D2E/DX2                !
 ! D100  D(19,17,18,21)          0.091          estimate D2E/DX2                !
 ! D101  D(19,17,18,43)       -179.5103         estimate D2E/DX2                !
 ! D102  D(16,17,19,20)        179.8221         estimate D2E/DX2                !
 ! D103  D(16,17,19,44)         -0.0962         estimate D2E/DX2                !
 ! D104  D(18,17,19,20)         -0.0669         estimate D2E/DX2                !
 ! D105  D(18,17,19,44)       -179.9853         estimate D2E/DX2                !
 ! D106  D(17,18,21,20)         -0.0826         estimate D2E/DX2                !
 ! D107  D(17,18,21,49)        176.1895         estimate D2E/DX2                !
 ! D108  D(43,18,21,20)        179.5487         estimate D2E/DX2                !
 ! D109  D(43,18,21,49)         -4.1792         estimate D2E/DX2                !
 ! D110  D(17,19,20,21)          0.0181         estimate D2E/DX2                !
 ! D111  D(17,19,20,45)       -179.9095         estimate D2E/DX2                !
 ! D112  D(44,19,20,21)        179.9367         estimate D2E/DX2                !
 ! D113  D(44,19,20,45)          0.0091         estimate D2E/DX2                !
 ! D114  D(19,20,21,18)          0.0383         estimate D2E/DX2                !
 ! D115  D(19,20,21,49)       -175.2417         estimate D2E/DX2                !
 ! D116  D(45,20,21,18)        179.9642         estimate D2E/DX2                !
 ! D117  D(45,20,21,49)          4.6842         estimate D2E/DX2                !
 ! D118  D(18,21,49,7)         -57.5417         estimate D2E/DX2                !
 ! D119  D(18,21,49,14)         53.2311         estimate D2E/DX2                !
 ! D120  D(18,21,49,46)        176.7251         estimate D2E/DX2                !
 ! D121  D(20,21,49,7)         117.3452         estimate D2E/DX2                !
 ! D122  D(20,21,49,14)       -131.882          estimate D2E/DX2                !
 ! D123  D(20,21,49,46)         -8.388          estimate D2E/DX2                !
 ! D124  D(47,46,49,7)         -88.9234         estimate D2E/DX2                !
 ! D125  D(47,46,49,14)        156.459          estimate D2E/DX2                !
 ! D126  D(47,46,49,21)         35.0212         estimate D2E/DX2                !
 ! D127  D(48,46,49,7)          70.5589         estimate D2E/DX2                !
 ! D128  D(48,46,49,14)        -44.0587         estimate D2E/DX2                !
 ! D129  D(48,46,49,21)       -165.4965         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    289 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.738625   -3.467248    1.924841
      3          6           0       -1.497385   -2.810553    1.394975
      4          6           0       -1.273918   -2.084117    0.237529
      5          7           0       -0.293316   -2.735191    2.113982
      6          6           0        0.600759   -1.979357    1.403170
      7          7           0        0.031392   -1.559026    0.260563
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.980297    4.341758    1.155126
     10          6           0       -0.933182    3.448499    0.555839
     11          6           0       -1.021783    2.224512   -0.085401
     12          7           0        0.442933    3.709454    0.654488
     13          6           0        1.133767    2.667766    0.094934
     14          7           0        0.270920    1.741742   -0.354436
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.774259   -0.095701    1.039630
     17          6           0        4.676159   -0.219309    0.018679
     18          6           0        3.312079   -0.020796    0.132033
     19          7           0        4.869585   -0.587916   -1.321814
     20          6           0        3.655495   -0.603447   -1.962536
     21          7           0        2.685179   -0.262639   -1.103082
     22          1           0       -4.303527   -3.137762    3.418085
     23          1           0       -3.639613   -1.639009    2.740290
     24          1           0       -2.711699   -2.563542    3.940367
     25          1           0       -3.449497   -3.558748    1.097155
     26          1           0       -2.521474   -4.487566    2.271629
     27          1           0       -1.952304   -1.931042   -0.592001
     28          1           0       -0.114468   -3.178264    3.006468
     29          1           0        1.610667   -1.784530    1.723198
     30          1           0       -2.267357    3.175265    2.992671
     31          1           0       -2.833880    4.854652    3.104830
     32          1           0       -1.099224    4.501100    3.173437
     33          1           0       -2.950250    4.072483    0.723370
     34          1           0       -1.795776    5.389707    0.879863
     35          1           0       -1.902540    1.693772   -0.415491
     36          1           0        0.854408    4.543706    1.054100
     37          1           0        2.207383    2.628879    0.014131
     38          1           0        4.705536    1.244586    2.414401
     39          1           0        4.535021   -0.484684    2.810966
     40          1           0        6.050710    0.362810    3.151732
     41          1           0        6.326324   -1.044381    1.107095
     42          1           0        6.500083    0.664338    0.715613
     43          1           0        2.753324    0.279822    1.002300
     44          1           0        5.760845   -0.808944   -1.750280
     45          1           0        3.522818   -0.856098   -3.002436
     46          8           0       -0.625400   -0.322355   -2.637300
     47          1           0       -0.569524   -0.895741   -3.419952
     48          1           0       -1.629340    0.020554   -2.435017
     49         20           0        0.596436   -0.149857   -1.173352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553240   0.000000
     3  C    2.532158   1.500894   0.000000
     4  C    3.581550   2.627820   1.384676   0.000000
     5  N    3.238269   2.559535   1.404433   2.215074   0.000000
     6  C    4.373223   3.692891   2.256804   2.210002   1.369638
     7  N    4.558323   3.752882   2.278238   1.407155   2.219000
     8  C    6.996060   7.745878   7.160504   6.801475   7.185466
     9  C    7.383677   7.883406   7.172607   6.529382   7.338155
    10  C    7.037533   7.277455   6.340206   5.552230   6.408998
    11  C    6.270343   6.275727   5.269686   4.328064   5.474176
    12  N    7.805695   7.952431   6.842781   6.056971   6.648732
    13  C    7.586614   7.482137   6.214905   5.328947   5.941807
    14  N    6.663167   6.433198   5.187555   4.168230   5.143382
    15  C    9.117421   8.817256   7.472839   7.257730   6.297734
    16  C    9.723096   9.198920   7.770038   7.367086   6.703477
    17  C    8.956282   8.316344   6.835304   6.239296   5.951104
    18  C    7.772336   7.190494   5.701641   5.029890   4.928989
    19  N    9.576483   8.758777   7.270445   6.512511   6.562852
    20  C    8.895138   8.012355   6.534246   5.597480   6.062626
    21  N    7.745418   6.989670   5.497817   4.559547   5.033334
    22  H    1.096363   2.187980   3.474834   4.517149   4.236100
    23  H    1.093690   2.195266   2.787746   3.472527   3.576532
    24  H    1.098550   2.209017   2.831006   4.001009   3.035411
    25  H    2.179156   1.094886   2.111690   2.765255   3.416674
    26  H    2.185087   1.099302   2.151663   3.386816   2.839077
    27  H    4.002211   3.051675   2.220037   1.082478   3.274331
    28  H    3.313164   2.853003   2.155129   3.195075   1.012340
    29  H    5.246356   4.667820   3.289444   3.258496   2.163705
    30  H    5.930110   6.744282   6.243037   6.019869   6.293046
    31  H    7.522994   8.405681   7.966504   7.668208   8.064860
    32  H    7.506142   8.230504   7.535365   7.212153   7.357706
    33  H    7.133661   7.637792   7.066686   6.399207   7.438920
    34  H    8.482470   8.968088   8.221839   7.519506   8.354304
    35  H    5.765147   5.728204   4.871435   3.885106   5.348229
    36  H    8.589287   8.822894   7.728664   7.008894   7.444660
    37  H    8.275677   8.079392   6.724541   5.863591   6.279818
    38  H    9.001928   8.823638   7.480616   7.181428   6.396671
    39  H    8.213699   7.911184   6.618506   6.551682   5.372467
    40  H    9.903999   9.665765   8.374376   8.254102   7.135909
    41  H   10.037053   9.418720   8.025750   7.720160   6.905961
    42  H   10.688422  10.192446   8.746193   8.259398   7.724151
    43  H    7.109276   6.712162   5.270023   4.731993   4.428110
    44  H   10.502673   9.634007   8.159716   7.420602   7.436115
    45  H    9.373577   8.384619   6.954104   5.917270   6.653691
    46  O    6.757243   5.930363   4.817751   3.433515   5.339170
    47  H    7.293062   6.315414   5.264119   3.909677   5.838175
    48  H    6.369544   5.692419   4.764600   3.420302   5.483838
    49  Ca   6.335820   5.632629   4.249670   3.038120   4.275766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344027   0.000000
     8  C    6.854078   6.598025   0.000000
     9  C    6.832267   6.298126   1.552645   0.000000
    10  C    5.703733   5.108121   2.533020   1.501168   0.000000
    11  C    4.745630   3.942592   3.570336   2.634461   1.384624
    12  N    5.740035   5.299191   3.260471   2.553917   1.404109
    13  C    4.857091   4.371320   4.390285   3.691023   2.257046
    14  N    4.128505   3.366106   4.559232   3.755907   2.278482
    15  C    5.250401   5.924594   8.270310   8.371402   7.177628
    16  C    5.517737   5.977356   9.079747   8.935184   7.601656
    17  C    4.650104   4.840166   8.484459   8.148819   6.723545
    18  C    3.578129   3.625683   7.293413   6.934540   5.498896
    19  N    5.252097   5.182189   9.327985   8.795328   7.313708
    20  C    4.748949   4.357686   8.798141   8.120161   6.619398
    21  N    3.684186   3.253111   7.539470   6.933011   5.442160
    22  H    5.427136   5.590517   7.718716   8.152398   7.932875
    23  H    4.459202   4.430770   6.060894   6.405907   6.162737
    24  H    4.213196   4.698357   6.916686   7.481690   7.124801
    25  H    4.358061   4.100654   8.054255   8.036162   7.465010
    26  H    4.098008   4.374684   8.719611   8.916076   8.273315
    27  H    3.240551   2.190961   6.967369   6.511625   5.594248
    28  H    2.125910   3.191113   7.641245   7.966148   7.112655
    29  H    1.077167   2.164316   7.088237   7.123843   5.934517
    30  H    6.109233   5.929770   1.096283   2.195377   2.791564
    31  H    7.835564   7.578582   1.096180   2.189294   3.476676
    32  H    6.929654   6.818230   1.097983   2.207999   2.826191
    33  H    7.049579   6.388918   2.178475   1.095322   2.118015
    34  H    7.766617   7.211586   2.184749   1.099097   2.148802
    35  H    4.802698   3.844195   4.006835   3.079726   2.227600
    36  H    6.537319   6.208896   3.352006   2.843685   2.154813
    37  H    5.074102   4.725909   5.272946   4.666100   3.290649
    38  H    5.316539   5.860621   7.379036   7.475200   6.332979
    39  H    4.437832   5.285966   8.083822   8.275610   7.103293
    40  H    6.184269   6.948705   8.974952   9.182349   8.064421
    41  H    5.808953   6.372413  10.011404   9.900139   8.555132
    42  H    6.501068   6.855245   9.462412   9.253834   7.939176
    43  H    3.146128   3.367558   6.430593   6.239379   4.881615
    44  H    6.159594   6.118230  10.292353   9.741478   8.261598
    45  H    5.404582   4.830251   9.443896   8.636394   7.144705
    46  O    4.535914   3.218438   7.144258   6.162158   4.950778
    47  H    5.079989   3.787775   8.105244   7.095986   5.900134
    48  H    4.868743   3.538256   6.639842   5.628952   4.602245
    49  Ca   3.159993   2.088335   6.402004   5.677673   4.275278
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.213116   0.000000
    13  C    2.208029   1.369477   0.000000
    14  N    1.405890   2.217974   1.343115   0.000000
    15  C    7.012854   6.149779   5.285179   5.872009   0.000000
    16  C    7.268787   6.561294   5.483007   5.967106   1.545684
    17  C    6.200777   5.810304   4.570510   4.836431   2.528395
    18  C    4.885800   4.734947   3.460460   3.548498   3.010231
    19  N    6.644297   6.478303   5.153928   5.245078   3.872625
    20  C    5.779093   5.980843   4.614448   4.420548   4.752959
    21  N    4.578555   4.888174   3.525535   3.225936   4.390244
    22  H    7.197099   8.777854   8.620421   7.679000  10.171864
    23  H    5.455672   7.044417   6.952077   6.024871   9.076536
    24  H    6.479821   7.752366   7.545962   6.773243   8.565303
    25  H    6.382659   8.256738   7.796168   6.636551   9.581141
    26  H    7.270258   8.865325   8.324516   7.314230   9.098616
    27  H    4.288489   6.253486   5.580748   4.299826   8.098705
    28  H    6.290697   7.299532   6.649149   5.970817   6.388227
    29  H    5.125743   5.717482   4.764621   4.306516   4.224064
    30  H    3.453971   3.619134   4.496897   4.438577   8.053269
    31  H    4.514300   4.248901   5.439133   5.594329   9.292529
    32  H    3.976038   3.057786   4.221912   4.683721   7.640828
    33  H    2.790715   3.413243   4.364328   4.119461   9.174895
    34  H    3.398420   2.808178   4.075205   4.370626   8.823129
    35  H    1.079989   3.272472   3.229297   2.174846   7.807227
    36  H    3.193308   1.012412   2.125369   3.189896   6.261585
    37  H    3.255907   2.165868   1.077354   2.161653   4.527477
    38  H    6.325460   5.229020   4.490312   5.251613   1.096939
    39  H    6.826914   6.243907   5.374319   5.758411   1.096953
    40  H    7.997820   6.991668   6.231626   6.899322   1.095033
    41  H    8.130337   7.577473   6.462751   6.823963   2.174112
    42  H    7.723615   6.779789   5.761624   6.411574   2.174346
    43  H    4.383645   4.149850   3.024658   3.184379   2.858518
    44  H    7.614310   7.380990   6.074716   6.212379   4.357846
    45  H    6.217125   6.610828   5.264873   4.933104   5.810639
    46  O    3.627098   5.313444   4.415948   3.205519   7.767970
    47  H    4.589090   6.231689   5.287174   4.130381   8.322409
    48  H    3.278300   5.239020   4.587280   3.301862   8.413846
    49  Ca   3.072442   4.273037   3.136283   2.086799   5.886130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504474   0.000000
    18  C    2.625200   1.383102   0.000000
    19  N    2.576262   1.403640   2.204795   0.000000
    20  C    3.709443   2.261533   2.201053   1.372873   0.000000
    21  N    3.763177   2.285657   1.406059   2.219297   1.340270
    22  H   10.792264  10.035342   8.860647  10.635523   9.935787
    23  H    9.689945   8.864242   7.599187   9.487462   8.741142
    24  H    9.301398   8.686513   7.566695   9.437665   8.900977
    25  H    9.852598   8.851059   7.692040   9.158842   8.281088
    26  H    9.467074   8.666010   7.652467   9.096585   8.436201
    27  H    8.107433   6.873098   5.646857   6.991050   5.923536
    28  H    6.931649   6.374355   5.474779   7.091171   6.747837
    29  H    4.544767   3.840904   2.921877   4.617849   4.377318
    30  H    8.898381   8.281315   7.037625   9.149440   8.597262
    31  H   10.142539   9.574450   8.389298  10.419218   9.878311
    32  H    8.539817   8.098753   7.011225   9.040578   8.662677
    33  H    9.674236   8.779418   7.504757   9.330162   8.527267
    34  H    9.349901   8.607476   7.478167   9.219891   8.585656
    35  H    8.015787   6.864959   5.516500   7.203416   6.209856
    36  H    6.762340   6.193883   5.265457   6.935428   6.590855
    37  H    4.604084   3.769224   2.873157   4.384044   4.056128
    38  H    2.197392   2.807728   2.958398   4.164646   4.865736
    39  H    2.196509   2.808418   2.981185   4.147585   4.855306
    40  H    2.178906   3.470486   4.094611   4.723510   5.729437
    41  H    1.099691   2.142064   3.329286   2.868806   4.092723
    42  H    1.099758   2.143186   3.312604   2.894438   4.107486
    43  H    3.044414   2.216740   1.077006   3.260834   3.222473
    44  H    2.879669   2.157181   3.187591   1.013302   2.125977
    45  H    4.688868   3.295881   3.250698   2.170298   1.078345
    46  O    7.384228   5.930546   4.823265   5.656491   4.342854
    47  H    7.795609   6.308640   5.333757   5.837880   4.478871
    48  H    8.179239   6.770338   5.568579   6.621592   5.342480
    49  Ca   5.631170   4.250871   3.015859   4.298109   3.191614
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.806208   0.000000
    23  H    7.527875   1.773823   0.000000
    24  H    7.736719   1.770995   1.776505   0.000000
    25  H    7.303398   2.508648   2.534055   3.101392   0.000000
    26  H    7.506525   2.512378   3.095829   2.553966   1.761624
    27  H    4.954899   4.802626   3.746526   4.638868   2.782851
    28  H    5.764312   4.209428   3.855749   2.827660   3.861692
    29  H    3.385053   6.299331   5.349868   4.919913   5.398615
    30  H    7.288483   6.646900   5.012386   5.833479   7.094883
    31  H    8.622830   8.132446   6.553604   7.466100   8.671508
    32  H    7.436634   8.287317   6.658989   7.286798   8.648461
    33  H    7.340795   7.815400   6.096255   7.378537   7.656674
    34  H    7.480645   9.243869   7.500918   8.570867   9.102574
    35  H    5.034629   6.618517   4.907525   6.144344   5.680681
    36  H    5.577285   9.549747   7.827223   8.459352   9.174705
    37  H    3.136452   9.339861   7.735255   8.159285   8.453399
    38  H    4.327384  10.068544   8.835318   8.476189   9.555716
    39  H    4.334858   9.248100   8.256034   7.623132   8.725798
    40  H    5.460900  10.933214   9.903480   9.271747  10.481118
    41  H    4.330582  11.077755  10.116363   9.592765  10.093999
    42  H    4.326711  11.767638  10.593307  10.279843  10.815460
    43  H    2.175211   8.204575   6.897258   6.825206   7.295108
    44  H    3.190147  11.551059  10.450973  10.355968  10.024954
    45  H    2.159023  10.376934   9.213700   9.486152   8.527845
    46  O    3.649291   7.623833   6.303771   7.255430   5.691741
    47  H    4.044972   8.107292   6.922895   7.845047   5.982483
    48  H    4.524303   7.168336   5.794752   6.963805   5.347954
    49  Ca   2.092966   7.349728   5.956365   6.551317   5.757197
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880740   0.000000
    28  H    2.836889   4.228733   0.000000
    29  H    4.968075   4.251632   2.562297   0.000000
    30  H    7.700874   6.246879   6.708387   6.422632   0.000000
    31  H    9.384501   7.777492   8.481310   8.108122   1.775913
    32  H    9.145063   7.501914   7.744046   6.996845   1.776246
    33  H    8.709500   6.226428   8.113417   7.490409   2.533983
    34  H   10.001209   7.468885   8.986622   7.986535   3.096789
    35  H    6.768503   3.629450   6.216409   5.386576   3.734097
    36  H    9.718170   7.246354   8.023670   6.408291   3.921238
    37  H    8.837544   6.201876   6.933108   4.770237   5.403104
    38  H    9.225379   7.965545   6.568454   4.385376   7.258316
    39  H    8.130687   7.467096   5.376927   3.380042   7.726616
    40  H    9.888532   9.128282   7.111239   5.134760   8.782109
    41  H    9.565312   8.497575   7.045912   4.812985   9.757672
    42  H   10.504846   8.938048   7.985355   5.560447   9.399880
    43  H    7.222373   5.438074   4.919276   2.467166   6.128002
    44  H    9.914879   7.879935   7.922098   5.499163  10.140095
    45  H    8.805498   6.078048   7.397921   5.181691   9.258473
    46  O    6.711309   2.920924   6.345816   5.113892   6.828319
    47  H    7.007525   3.313795   6.834900   5.656427   7.783152
    48  H    6.578113   2.703653   6.491304   5.571959   6.310235
    49  Ca   6.356491   3.163331   5.210329   3.477186   6.050909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771648   0.000000
    33  H    2.509319   3.100458   0.000000
    34  H    2.512851   2.556421   1.758516   0.000000
    35  H    4.821952   4.626750   2.837775   3.917815   0.000000
    36  H    4.231507   2.882721   3.847968   2.787392   4.228780
    37  H    6.318292   4.941667   5.402610   4.939326   4.236799
    38  H    8.387614   6.698974   8.334725   7.861545   7.202550
    39  H    9.104700   7.532207   9.008613   8.849668   7.523157
    40  H    9.955641   8.261203  10.033738   9.591581   8.817637
    41  H   11.076952   9.495309  10.601149  10.364248   8.805109
    42  H   10.506662   8.860649  10.046109   9.548684   8.540679
    43  H    7.521074   6.113522   6.855132   6.842531   5.068181
    44  H   11.380585   9.974974  10.287393  10.121435   8.171458
    45  H   10.503284   9.391712   8.948360   9.075779   6.529060
    46  O    8.040575   7.566696   6.001136   6.809396   3.260719
    47  H    8.987052   8.536935   6.893346   7.713557   4.184411
    48  H    7.450458   7.197990   5.304558   6.312205   2.636813
    49  Ca   7.423949   6.587962   5.831354   6.373785   3.196592
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.564886   0.000000
    38  H    5.250314   3.730728   0.000000
    39  H    6.474426   4.788994   1.782334   0.000000
    40  H    6.991531   5.454427   1.769372   1.769656   0.000000
    41  H    7.821214   5.626107   3.094410   2.534799   2.497337
    42  H    6.858405   4.772711   2.538300   3.093901   2.495502
    43  H    4.667898   2.606261   2.595367   2.651450   3.936966
    44  H    7.783864   5.249654   4.761852   4.734211   5.048440
    45  H    7.261803   4.793236   5.929066   5.912541   6.763857
    46  O    6.284490   4.874887   7.509585   7.505991   8.863001
    47  H    7.185562   5.650406   8.151499   8.065339   9.412677
    48  H    6.229112   5.246153   8.071292   8.110175   9.503266
    49  Ca   5.201694   3.424418   5.630377   5.612428   6.979848
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761582   0.000000
    43  H    3.811932   3.777333   0.000000
    44  H    2.922292   2.966085   4.219869   0.000000
    45  H    4.978287   4.999972   4.233243   2.564933   0.000000
    46  O    7.928952   7.936504   5.002507   6.465887   4.198323
    47  H    8.250392   8.337631   5.655049   6.547435   4.113776
    48  H    8.773439   8.742336   5.575850   7.468049   5.256920
    49  Ca   6.231551   6.251732   3.093582   5.238164   3.522504
                   46         47         48         49
    46  O    0.000000
    47  H    0.971822   0.000000
    48  H    1.080000   1.712572   0.000000
    49  Ca   1.914623   2.638753   2.564160   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.647255   -2.789549   -1.505371
      2          6           0        3.751671   -3.576368   -0.509681
      3          6           0        2.412226   -2.925429   -0.322998
      4          6           0        1.908073   -2.159184    0.714319
      5          7           0        1.416682   -2.903213   -1.313367
      6          6           0        0.369347   -2.138959   -0.871878
      7          7           0        0.641390   -1.662626    0.355113
      8          6           0        3.184439    4.047211   -1.757849
      9          6           0        2.746017    4.239282   -0.280824
     10          6           0        1.594838    3.348524    0.086384
     11          6           0        1.539119    2.152595    0.781965
     12          7           0        0.280548    3.576783   -0.351865
     13          6           0       -0.513726    2.543593    0.068984
     14          7           0        0.224972    1.653936    0.752208
     15          6           0       -3.894313   -0.018666   -3.083726
     16          6           0       -4.758771   -0.350451   -1.846079
     17          6           0       -3.938450   -0.411286   -0.586390
     18          6           0       -2.589582   -0.189048   -0.376303
     19          7           0       -4.445885   -0.731246    0.682602
     20          6           0       -3.422356   -0.696536    1.596912
     21          7           0       -2.276933   -0.369436    0.982634
     22          1           0        5.627219   -3.272955   -1.594816
     23          1           0        4.803206   -1.763014   -1.161768
     24          1           0        4.202546   -2.752749   -2.509211
     25          1           0        4.242572   -3.620713    0.467981
     26          1           0        3.635670   -4.613732   -0.854479
     27          1           0        2.364378   -1.959796    1.675459
     28          1           0        1.463422   -3.384393   -2.202812
     29          1           0       -0.535425   -1.977793   -1.433752
     30          1           0        3.480841    3.008194   -1.943394
     31          1           0        4.039597    4.693334   -1.987722
     32          1           0        2.376749    4.301409   -2.456839
     33          1           0        3.585839    4.007270    0.382954
     34          1           0        2.489232    5.293113   -0.103297
     35          1           0        2.319751    1.653553    1.336896
     36          1           0       -0.031192    4.386077   -0.874205
     37          1           0       -1.574598    2.485590   -0.109558
     38          1           0       -3.404163    0.957088   -2.979176
     39          1           0       -3.124352   -0.782422   -3.248478
     40          1           0       -4.521914    0.019455   -3.980253
     41          1           0       -5.267976   -1.312306   -2.003768
     42          1           0       -5.549486    0.406408   -1.739295
     43          1           0       -1.840472    0.088928   -1.098458
     44          1           0       -5.411807   -0.953857    0.892888
     45          1           0       -3.542017   -0.905607    2.648006
     46          8           0        0.565624   -0.300445    3.270085
     47          1           0        0.328570   -0.843893    4.040090
     48          1           0        1.584954    0.055096    3.301021
     49         20           0       -0.268313   -0.210624    1.548962
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2051585      0.1621599      0.1221977
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1988.8138194305 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12752 LenP2D=   50158.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.46D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1026.97554186     A.U. after   13 cycles
            NFock= 13  Conv=0.88D-08     -V/T= 2.0275

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.45073 -14.61665 -14.61325 -14.61294 -14.55958
 Alpha  occ. eigenvalues --  -14.55493 -14.55451 -10.49400 -10.48949 -10.48853
 Alpha  occ. eigenvalues --  -10.46325 -10.45763 -10.45748 -10.43968 -10.43849
 Alpha  occ. eigenvalues --  -10.43835 -10.39744 -10.38934 -10.38885 -10.36468
 Alpha  occ. eigenvalues --  -10.35511 -10.35413  -1.95286  -1.34750  -1.26706
 Alpha  occ. eigenvalues --   -1.26504  -1.25708  -1.24287  -1.23963  -1.22983
 Alpha  occ. eigenvalues --   -1.11291  -1.10845  -1.10669  -1.01203  -1.00547
 Alpha  occ. eigenvalues --   -1.00490  -0.94291  -0.93655  -0.93629  -0.85678
 Alpha  occ. eigenvalues --   -0.85563  -0.85280  -0.85044  -0.84719  -0.83132
 Alpha  occ. eigenvalues --   -0.83074  -0.82090  -0.81954  -0.81415  -0.76456
 Alpha  occ. eigenvalues --   -0.75744  -0.75716  -0.70898  -0.69025  -0.68761
 Alpha  occ. eigenvalues --   -0.68604  -0.67729  -0.67078  -0.66858  -0.66439
 Alpha  occ. eigenvalues --   -0.66015  -0.65919  -0.64378  -0.63831  -0.63638
 Alpha  occ. eigenvalues --   -0.63575  -0.63482  -0.62216  -0.62095  -0.57729
 Alpha  occ. eigenvalues --   -0.57277  -0.57065  -0.56177  -0.55620  -0.55215
 Alpha  occ. eigenvalues --   -0.55085  -0.54330  -0.54021  -0.53942  -0.53368
 Alpha  occ. eigenvalues --   -0.53022  -0.52678  -0.52447  -0.51987  -0.46344
 Alpha  occ. eigenvalues --   -0.45711  -0.45538
 Alpha virt. eigenvalues --   -0.27367  -0.22526  -0.22316  -0.21838  -0.20215
 Alpha virt. eigenvalues --   -0.18681  -0.18613  -0.17910  -0.17383  -0.16880
 Alpha virt. eigenvalues --   -0.13894  -0.13012  -0.11965  -0.11636  -0.11391
 Alpha virt. eigenvalues --   -0.09842  -0.08909  -0.08512  -0.07793  -0.07539
 Alpha virt. eigenvalues --   -0.06746  -0.06038  -0.05350  -0.05309  -0.04678
 Alpha virt. eigenvalues --   -0.04209  -0.03886  -0.03418  -0.03149  -0.02794
 Alpha virt. eigenvalues --   -0.01764  -0.01484  -0.00807  -0.00413   0.00026
 Alpha virt. eigenvalues --    0.00181   0.00931   0.01537   0.02042   0.02227
 Alpha virt. eigenvalues --    0.02360   0.02596   0.02973   0.03187   0.03635
 Alpha virt. eigenvalues --    0.04280   0.04711   0.05035   0.05264   0.05419
 Alpha virt. eigenvalues --    0.05988   0.06630   0.07373   0.08812   0.09075
 Alpha virt. eigenvalues --    0.09739   0.10129   0.10371   0.11170   0.11723
 Alpha virt. eigenvalues --    0.12301   0.12515   0.12788   0.13294   0.13874
 Alpha virt. eigenvalues --    0.14100   0.14426   0.15168   0.15343   0.15927
 Alpha virt. eigenvalues --    0.16268   0.17147   0.17631   0.17813   0.18763
 Alpha virt. eigenvalues --    0.19566   0.20781   0.21206   0.22659   0.23048
 Alpha virt. eigenvalues --    0.23707   0.24480   0.24841   0.25160   0.25989
 Alpha virt. eigenvalues --    0.26170   0.26262   0.27021   0.27796   0.28944
 Alpha virt. eigenvalues --    0.29029   0.29361   0.30686   0.30875   0.31860
 Alpha virt. eigenvalues --    0.32043   0.33190   0.33540   0.34461   0.34764
 Alpha virt. eigenvalues --    0.35210   0.36374   0.37244   0.39488   0.40775
 Alpha virt. eigenvalues --    0.41731   0.42375   0.43677   0.45049   0.47231
 Alpha virt. eigenvalues --    0.49820   0.50280   0.52724   0.53041   0.53979
 Alpha virt. eigenvalues --    0.55484   0.57772   0.59537   0.60018   0.60367
 Alpha virt. eigenvalues --    0.62842   0.64028   0.64697   0.65171   0.65808
 Alpha virt. eigenvalues --    0.68752   0.68834   0.71661   0.72627   0.74203
 Alpha virt. eigenvalues --    0.75372   0.76601   0.77351   0.80535   0.85181
 Alpha virt. eigenvalues --    0.86155   0.87020   0.88700   0.90296   0.92069
 Alpha virt. eigenvalues --    0.92704   0.93066   0.93425   0.93896   0.94651
 Alpha virt. eigenvalues --    0.95040   0.95614   0.96178   0.96866   0.97349
 Alpha virt. eigenvalues --    0.97458   0.98096   0.98872   0.99474   0.99868
 Alpha virt. eigenvalues --    1.00693   1.05058   1.05843   1.09411   1.10468
 Alpha virt. eigenvalues --    1.11151   1.20133   1.21524   1.26798   1.29360
 Alpha virt. eigenvalues --    1.30609   1.33084   1.34822   1.36982   1.38833
 Alpha virt. eigenvalues --    1.40245   1.48324   1.52895   1.54727  19.72784
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.314051   0.327047  -0.076168  -0.012424  -0.002349   0.000622
     2  C    0.327047   5.253683   0.326930  -0.044094  -0.040751   0.001987
     3  C   -0.076168   0.326930   4.812952   0.461969   0.391844  -0.084145
     4  C   -0.012424  -0.044094   0.461969   5.397620  -0.061775  -0.197056
     5  N   -0.002349  -0.040751   0.391844  -0.061775   6.498080   0.424490
     6  C    0.000622   0.001987  -0.084145  -0.197056   0.424490   5.087847
     7  N   -0.000567   0.001715  -0.119148   0.394161  -0.093807   0.515328
     8  C    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000  -0.000001
    10  C   -0.000001   0.000001  -0.000006  -0.000071   0.000000   0.000025
    11  C   -0.000001   0.000006   0.000060  -0.000745  -0.000025   0.000148
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    13  C    0.000000   0.000000   0.000010   0.000083   0.000000  -0.000099
    14  N    0.000000   0.000000  -0.000121  -0.000873  -0.000038  -0.000636
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000080
    16  C    0.000000   0.000000   0.000000   0.000001  -0.000001   0.000075
    17  C    0.000000   0.000000  -0.000006   0.000000  -0.000006  -0.000228
    18  C    0.000000  -0.000001  -0.000143   0.000361  -0.000150  -0.003017
    19  N    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000098
    20  C    0.000000   0.000000  -0.000008  -0.000099   0.000002   0.000768
    21  N    0.000000   0.000000  -0.000036  -0.001864   0.000079   0.006790
    22  H    0.373294  -0.026910   0.005670  -0.000025   0.000063  -0.000005
    23  H    0.375219  -0.038219  -0.001811   0.002359  -0.000353  -0.000020
    24  H    0.374746  -0.034528  -0.004854   0.000336   0.002587   0.000143
    25  H   -0.036279   0.377319  -0.030931   0.000591   0.003059   0.000141
    26  H   -0.038612   0.359674  -0.015787   0.001877  -0.005516   0.000547
    27  H    0.000455  -0.002232  -0.013662   0.337924   0.002133   0.005490
    28  H    0.000163  -0.004908  -0.016531   0.010784   0.293237  -0.024808
    29  H   -0.000009  -0.000422  -0.004846   0.006682  -0.024026   0.332091
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000029   0.000306   0.000002  -0.000010
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    37  H    0.000000   0.000000   0.000000  -0.000002   0.000000  -0.000028
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000012
    39  H    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000028
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000004
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000020  -0.000025   0.000076   0.000025
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
    45  H    0.000000   0.000000   0.000000   0.000004   0.000000  -0.000022
    46  O    0.000000  -0.000003   0.000264   0.007734  -0.000003  -0.000691
    47  H    0.000000   0.000000  -0.000006  -0.000396   0.000000   0.000016
    48  H    0.000000   0.000000   0.000024  -0.000557   0.000000   0.000040
    49  Ca   0.000510  -0.002370  -0.007663   0.008875  -0.000646  -0.006868
               7          8          9         10         11         12
     1  C   -0.000567   0.000000   0.000000  -0.000001  -0.000001   0.000000
     2  C    0.001715   0.000000   0.000000   0.000001   0.000006   0.000000
     3  C   -0.119148  -0.000001   0.000001  -0.000006   0.000060   0.000000
     4  C    0.394161   0.000000   0.000000  -0.000071  -0.000745   0.000000
     5  N   -0.093807   0.000000   0.000000   0.000000  -0.000025   0.000000
     6  C    0.515328   0.000000  -0.000001   0.000025   0.000148   0.000003
     7  N    6.992660   0.000002  -0.000004  -0.000086   0.002624  -0.000021
     8  C    0.000002   5.314111   0.327072  -0.076571  -0.013277  -0.002671
     9  C   -0.000004   0.327072   5.256305   0.324454  -0.046456  -0.039155
    10  C   -0.000086  -0.076571   0.324454   4.789223   0.475798   0.394827
    11  C    0.002624  -0.013277  -0.046456   0.475798   5.377204  -0.062966
    12  N   -0.000021  -0.002671  -0.039155   0.394827  -0.062966   6.500110
    13  C   -0.001613   0.000728   0.001697  -0.087931  -0.194526   0.423216
    14  N   -0.016126  -0.000561   0.001611  -0.116486   0.398155  -0.094865
    15  C   -0.000002   0.000000   0.000000   0.000000   0.000000  -0.000001
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C   -0.000486   0.000000   0.000000  -0.000004  -0.000027   0.000004
    18  C    0.003444   0.000001  -0.000001  -0.000286   0.000401  -0.000220
    19  N   -0.000017   0.000000   0.000000   0.000000   0.000001  -0.000001
    20  C   -0.001798   0.000000   0.000000   0.000000  -0.000059  -0.000002
    21  N   -0.023971   0.000000   0.000001   0.000142  -0.001997   0.000143
    22  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H   -0.000077   0.000000   0.000000   0.000000   0.000002   0.000000
    24  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000163   0.000000   0.000000   0.000000  -0.000001   0.000000
    26  H   -0.000237   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.023319   0.000000   0.000000  -0.000001  -0.000317   0.000000
    28  H    0.006372   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.013863   0.000000   0.000000  -0.000004  -0.000012   0.000000
    30  H    0.000000   0.375549  -0.038000  -0.002223   0.002593  -0.000293
    31  H    0.000000   0.373166  -0.026750   0.005689  -0.000014   0.000054
    32  H    0.000000   0.375235  -0.035385  -0.004464   0.000255   0.002545
    33  H    0.000000  -0.035555   0.377364  -0.030591  -0.000236   0.002940
    34  H    0.000000  -0.039075   0.358965  -0.015424   0.002671  -0.005703
    35  H   -0.000232   0.000337  -0.001746  -0.011090   0.337917   0.002167
    36  H    0.000000   0.000058  -0.004759  -0.016339   0.010573   0.293864
    37  H    0.000031  -0.000007  -0.000410  -0.004469   0.006192  -0.024484
    38  H    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000003
    39  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H   -0.000507   0.000000   0.000000   0.000040   0.000104   0.000030
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000026   0.000000   0.000000   0.000000   0.000002   0.000000
    46  O   -0.013494   0.000000  -0.000001  -0.000103   0.003345  -0.000005
    47  H    0.000082   0.000000   0.000000  -0.000001  -0.000023   0.000000
    48  H    0.000389   0.000000  -0.000001   0.000121   0.000315   0.000000
    49  Ca  -0.115200   0.000307  -0.002165  -0.005811   0.008885  -0.001353
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
     3  C    0.000010  -0.000121   0.000000   0.000000  -0.000006  -0.000143
     4  C    0.000083  -0.000873   0.000000   0.000001   0.000000   0.000361
     5  N    0.000000  -0.000038   0.000000  -0.000001  -0.000006  -0.000150
     6  C   -0.000099  -0.000636  -0.000080   0.000075  -0.000228  -0.003017
     7  N   -0.001613  -0.016126  -0.000002   0.000000  -0.000486   0.003444
     8  C    0.000728  -0.000561   0.000000   0.000000   0.000000   0.000001
     9  C    0.001697   0.001611   0.000000   0.000000   0.000000  -0.000001
    10  C   -0.087931  -0.116486   0.000000   0.000000  -0.000004  -0.000286
    11  C   -0.194526   0.398155   0.000000   0.000000  -0.000027   0.000401
    12  N    0.423216  -0.094865  -0.000001   0.000000   0.000004  -0.000220
    13  C    5.106008   0.510636   0.000019   0.000098   0.000756  -0.001446
    14  N    0.510636   7.002389  -0.000008   0.000003  -0.000301   0.006666
    15  C    0.000019  -0.000008   5.295288   0.331172  -0.069129   0.005654
    16  C    0.000098   0.000003   0.331172   5.212771   0.340860  -0.080035
    17  C    0.000756  -0.000301  -0.069129   0.340860   4.828032   0.519492
    18  C   -0.001446   0.006666   0.005654  -0.080035   0.519492   5.421895
    19  N   -0.000136  -0.000002   0.003568  -0.028260   0.371989  -0.068427
    20  C    0.000942  -0.001754  -0.000548   0.003625  -0.109054  -0.178590
    21  N    0.011533  -0.025306  -0.001074   0.005885  -0.114903   0.340511
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H   -0.000007   0.000057   0.000000   0.000000   0.000000   0.000003
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000015
    29  H   -0.000058  -0.000050  -0.000008  -0.000006   0.000335   0.005858
    30  H   -0.000044  -0.000079   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000008   0.000001   0.000000   0.000000   0.000000   0.000000
    32  H    0.000119  -0.000001   0.000000   0.000000   0.000000   0.000000
    33  H    0.000127   0.000173   0.000000   0.000000   0.000000   0.000000
    34  H    0.000404  -0.000240   0.000000   0.000000   0.000000   0.000000
    35  H    0.005704  -0.025613   0.000000   0.000000   0.000000  -0.000004
    36  H   -0.024509   0.006316   0.000000   0.000000   0.000001   0.000019
    37  H    0.330698  -0.014248  -0.000075   0.000027  -0.000101   0.003738
    38  H    0.000146   0.000001   0.372111  -0.032994  -0.007160   0.006337
    39  H    0.000004   0.000000   0.371983  -0.033268  -0.006615   0.005398
    40  H    0.000000   0.000000   0.367851  -0.023513   0.004082  -0.000334
    41  H    0.000000   0.000000  -0.035946   0.366487  -0.020839   0.000454
    42  H    0.000002   0.000000  -0.036113   0.365926  -0.019833   0.000024
    43  H   -0.000520  -0.000897   0.002145  -0.003371  -0.024033   0.325095
    44  H   -0.000004   0.000000   0.000058  -0.003148  -0.016180   0.008881
    45  H   -0.000043   0.000022   0.000001  -0.000227  -0.001832   0.003339
    46  O   -0.000604  -0.012057   0.000000   0.000000   0.000041  -0.000461
    47  H    0.000002  -0.000066   0.000000   0.000000   0.000000   0.000003
    48  H    0.000034   0.000381   0.000000   0.000000   0.000000   0.000005
    49  Ca  -0.006204  -0.122371   0.001182  -0.002660  -0.001933   0.010259
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373294   0.375219   0.374746
     2  C    0.000000   0.000000   0.000000  -0.026910  -0.038219  -0.034528
     3  C    0.000000  -0.000008  -0.000036   0.005670  -0.001811  -0.004854
     4  C    0.000001  -0.000099  -0.001864  -0.000025   0.002359   0.000336
     5  N    0.000000   0.000002   0.000079   0.000063  -0.000353   0.002587
     6  C   -0.000098   0.000768   0.006790  -0.000005  -0.000020   0.000143
     7  N   -0.000017  -0.001798  -0.023971   0.000001  -0.000077  -0.000001
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000142   0.000000   0.000000   0.000000
    11  C    0.000001  -0.000059  -0.001997   0.000000   0.000002   0.000000
    12  N   -0.000001  -0.000002   0.000143   0.000000   0.000000   0.000000
    13  C   -0.000136   0.000942   0.011533   0.000000   0.000000   0.000000
    14  N   -0.000002  -0.001754  -0.025306   0.000000   0.000000   0.000000
    15  C    0.003568  -0.000548  -0.001074   0.000000   0.000000   0.000000
    16  C   -0.028260   0.003625   0.005885   0.000000   0.000000   0.000000
    17  C    0.371989  -0.109054  -0.114903   0.000000   0.000000   0.000000
    18  C   -0.068427  -0.178590   0.340511   0.000000   0.000000   0.000000
    19  N    6.492403   0.436806  -0.097396   0.000000   0.000000   0.000000
    20  C    0.436806   5.113075   0.538925   0.000000   0.000000   0.000000
    21  N   -0.097396   0.538925   7.054585   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.436439  -0.018067  -0.017809
    23  H    0.000000   0.000000   0.000000  -0.018067   0.497227  -0.022831
    24  H    0.000000   0.000000   0.000000  -0.017809  -0.022831   0.504147
    25  H    0.000000   0.000000   0.000000  -0.002044  -0.003183   0.002902
    26  H    0.000000   0.000000   0.000000  -0.002111   0.003128  -0.003096
    27  H    0.000000   0.000001   0.000004   0.000001   0.000009   0.000001
    28  H    0.000000   0.000000   0.000000  -0.000024   0.000016   0.000490
    29  H    0.000003   0.000034  -0.000833   0.000000   0.000000   0.000002
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000001  -0.000004   0.000000  -0.000001   0.000000
    36  H    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
    37  H    0.000007   0.000090  -0.001023   0.000000   0.000000   0.000000
    38  H   -0.000006   0.000012   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000010   0.000007  -0.000015   0.000000   0.000000   0.000000
    40  H   -0.000072   0.000004  -0.000008   0.000000   0.000000   0.000000
    41  H   -0.003782   0.000524  -0.000120   0.000000   0.000000   0.000000
    42  H   -0.003679   0.000481  -0.000110   0.000000   0.000000   0.000000
    43  H    0.001957   0.007852  -0.023916   0.000000   0.000000   0.000000
    44  H    0.294100  -0.023307   0.006379   0.000000   0.000000   0.000000
    45  H   -0.022501   0.331871  -0.016897   0.000000   0.000000   0.000000
    46  O    0.000000   0.000931  -0.005296   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000100   0.000154   0.000000   0.000000   0.000000
    48  H    0.000000  -0.000018  -0.000082   0.000000   0.000000   0.000000
    49  Ca  -0.002083  -0.012785  -0.146064  -0.000076   0.000969   0.000134
              25         26         27         28         29         30
     1  C   -0.036279  -0.038612   0.000455   0.000163  -0.000009   0.000000
     2  C    0.377319   0.359674  -0.002232  -0.004908  -0.000422   0.000000
     3  C   -0.030931  -0.015787  -0.013662  -0.016531  -0.004846   0.000000
     4  C    0.000591   0.001877   0.337924   0.010784   0.006682   0.000000
     5  N    0.003059  -0.005516   0.002133   0.293237  -0.024026   0.000000
     6  C    0.000141   0.000547   0.005490  -0.024808   0.332091  -0.000001
     7  N    0.000163  -0.000237  -0.023319   0.006372  -0.013863   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.375549
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.038000
    10  C    0.000000   0.000000  -0.000001   0.000000  -0.000004  -0.002223
    11  C   -0.000001   0.000000  -0.000317   0.000000  -0.000012   0.002593
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000293
    13  C    0.000000   0.000000  -0.000007   0.000000  -0.000058  -0.000044
    14  N    0.000000   0.000000   0.000057   0.000000  -0.000050  -0.000079
    15  C    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000335   0.000000
    18  C    0.000000   0.000000   0.000003   0.000015   0.005858   0.000000
    19  N    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    20  C    0.000000   0.000000   0.000001   0.000000   0.000034   0.000000
    21  N    0.000000   0.000000   0.000004   0.000000  -0.000833   0.000000
    22  H   -0.002044  -0.002111   0.000001  -0.000024   0.000000   0.000000
    23  H   -0.003183   0.003128   0.000009   0.000016   0.000000   0.000000
    24  H    0.002902  -0.003096   0.000001   0.000490   0.000002   0.000000
    25  H    0.481184  -0.022729   0.000992   0.000053   0.000001   0.000000
    26  H   -0.022729   0.487984   0.000055   0.000371   0.000000   0.000000
    27  H    0.000992   0.000055   0.439354  -0.000043  -0.000052   0.000000
    28  H    0.000053   0.000371  -0.000043   0.369697   0.001332   0.000000
    29  H    0.000001   0.000000  -0.000052   0.001332   0.418383   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.495493
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.017961
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.022687
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.003173
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003134
    35  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000028
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000016
    37  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000204   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000  -0.000002   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000001  -0.000432   0.000000
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    46  O    0.000000   0.000000  -0.001186   0.000000   0.000001   0.000000
    47  H    0.000000   0.000000   0.000026   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000498   0.000000   0.000000   0.000000
    49  Ca   0.000566   0.000584   0.005576   0.000368   0.004269   0.000798
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000029   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000306   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000  -0.000010  -0.000001
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000232   0.000000
     8  C    0.373166   0.375235  -0.035555  -0.039075   0.000337   0.000058
     9  C   -0.026750  -0.035385   0.377364   0.358965  -0.001746  -0.004759
    10  C    0.005689  -0.004464  -0.030591  -0.015424  -0.011090  -0.016339
    11  C   -0.000014   0.000255  -0.000236   0.002671   0.337917   0.010573
    12  N    0.000054   0.002545   0.002940  -0.005703   0.002167   0.293864
    13  C   -0.000008   0.000119   0.000127   0.000404   0.005704  -0.024509
    14  N    0.000001  -0.000001   0.000173  -0.000240  -0.025613   0.006316
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000001
    18  C    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000019
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  C    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    21  N    0.000000   0.000000   0.000000   0.000000  -0.000004   0.000001
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.017961  -0.022687  -0.003173   0.003134   0.000028   0.000016
    31  H    0.437183  -0.017892  -0.002060  -0.002128   0.000001  -0.000021
    32  H   -0.017892   0.503865   0.002920  -0.003107   0.000002   0.000330
    33  H   -0.002060   0.002920   0.480567  -0.023358   0.000882   0.000054
    34  H   -0.002128  -0.003107  -0.023358   0.491770   0.000071   0.000475
    35  H    0.000001   0.000002   0.000882   0.000071   0.450748  -0.000043
    36  H   -0.000021   0.000330   0.000054   0.000475  -0.000043   0.368435
    37  H    0.000000   0.000002   0.000001   0.000000  -0.000059   0.001232
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000001  -0.000003
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000000   0.000000   0.000000   0.000000  -0.000473   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000004   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000983   0.000000
    49  Ca  -0.000065   0.000142   0.000420   0.000546   0.003414   0.000395
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C   -0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
     6  C   -0.000028   0.000012  -0.000028   0.000000   0.000004   0.000000
     7  N    0.000031   0.000000   0.000002   0.000000   0.000000   0.000000
     8  C   -0.000007   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000410   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.004469  -0.000001   0.000000   0.000000   0.000000   0.000000
    11  C    0.006192   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.024484  -0.000003   0.000000   0.000000   0.000000   0.000000
    13  C    0.330698   0.000146   0.000004   0.000000   0.000000   0.000002
    14  N   -0.014248   0.000001   0.000000   0.000000   0.000000   0.000000
    15  C   -0.000075   0.372111   0.371983   0.367851  -0.035946  -0.036113
    16  C    0.000027  -0.032994  -0.033268  -0.023513   0.366487   0.365926
    17  C   -0.000101  -0.007160  -0.006615   0.004082  -0.020839  -0.019833
    18  C    0.003738   0.006337   0.005398  -0.000334   0.000454   0.000024
    19  N    0.000007  -0.000006  -0.000010  -0.000072  -0.003782  -0.003679
    20  C    0.000090   0.000012   0.000007   0.000004   0.000524   0.000481
    21  N   -0.001023   0.000000  -0.000015  -0.000008  -0.000120  -0.000110
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000003  -0.000006   0.000204   0.000000  -0.000002   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000059   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.001232   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.407703  -0.000022   0.000001   0.000000   0.000000   0.000000
    38  H   -0.000022   0.509339  -0.026428  -0.018488   0.003063  -0.003653
    39  H    0.000001  -0.026428   0.511994  -0.018095  -0.003702   0.003062
    40  H    0.000000  -0.018488  -0.018095   0.438876  -0.001468  -0.001396
    41  H    0.000000   0.003063  -0.003702  -0.001468   0.481976  -0.028654
    42  H    0.000000  -0.003653   0.003062  -0.001396  -0.028654   0.479663
    43  H   -0.001226   0.000058   0.000217   0.000019   0.000095   0.000119
    44  H    0.000001   0.000001   0.000001  -0.000002   0.000203   0.000138
    45  H    0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Ca   0.005395   0.000744   0.000824  -0.000032   0.000369   0.000402
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
     3  C    0.000020   0.000000   0.000000   0.000264  -0.000006   0.000024
     4  C   -0.000025   0.000000   0.000004   0.007734  -0.000396  -0.000557
     5  N    0.000076   0.000000   0.000000  -0.000003   0.000000   0.000000
     6  C    0.000025  -0.000002  -0.000022  -0.000691   0.000016   0.000040
     7  N   -0.000507   0.000000   0.000026  -0.013494   0.000082   0.000389
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000  -0.000001   0.000000  -0.000001
    10  C    0.000040   0.000000   0.000000  -0.000103  -0.000001   0.000121
    11  C    0.000104   0.000000   0.000002   0.003345  -0.000023   0.000315
    12  N    0.000030   0.000000   0.000000  -0.000005   0.000000   0.000000
    13  C   -0.000520  -0.000004  -0.000043  -0.000604   0.000002   0.000034
    14  N   -0.000897   0.000000   0.000022  -0.012057  -0.000066   0.000381
    15  C    0.002145   0.000058   0.000001   0.000000   0.000000   0.000000
    16  C   -0.003371  -0.003148  -0.000227   0.000000   0.000000   0.000000
    17  C   -0.024033  -0.016180  -0.001832   0.000041   0.000000   0.000000
    18  C    0.325095   0.008881   0.003339  -0.000461   0.000003   0.000005
    19  N    0.001957   0.294100  -0.022501   0.000000   0.000000   0.000000
    20  C    0.007852  -0.023307   0.331871   0.000931  -0.000100  -0.000018
    21  N   -0.023916   0.006379  -0.016897  -0.005296   0.000154  -0.000082
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.001186   0.000026   0.000498
    28  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000432   0.000000   0.000001   0.000001   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000001   0.000000   0.000000  -0.000473   0.000004   0.000983
    36  H   -0.000003   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H   -0.001226   0.000001   0.000004   0.000008   0.000000  -0.000001
    38  H    0.000058   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000217   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000019  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000095   0.000203   0.000000   0.000000   0.000000   0.000000
    42  H    0.000119   0.000138   0.000000   0.000000   0.000000   0.000000
    43  H    0.420345  -0.000050  -0.000081  -0.000013   0.000000   0.000000
    44  H   -0.000050   0.362864   0.001436   0.000000   0.000000   0.000000
    45  H   -0.000081   0.001436   0.421328  -0.000038   0.000008   0.000001
    46  O   -0.000013   0.000000  -0.000038   8.540092   0.272293   0.246708
    47  H    0.000000   0.000000   0.000008   0.272293   0.260188  -0.011085
    48  H    0.000000   0.000000   0.000001   0.246708  -0.011085   0.275265
    49  Ca  -0.003065   0.000308   0.006818  -0.136455   0.003535   0.002359
              49
     1  C    0.000510
     2  C   -0.002370
     3  C   -0.007663
     4  C    0.008875
     5  N   -0.000646
     6  C   -0.006868
     7  N   -0.115200
     8  C    0.000307
     9  C   -0.002165
    10  C   -0.005811
    11  C    0.008885
    12  N   -0.001353
    13  C   -0.006204
    14  N   -0.122371
    15  C    0.001182
    16  C   -0.002660
    17  C   -0.001933
    18  C    0.010259
    19  N   -0.002083
    20  C   -0.012785
    21  N   -0.146064
    22  H   -0.000076
    23  H    0.000969
    24  H    0.000134
    25  H    0.000566
    26  H    0.000584
    27  H    0.005576
    28  H    0.000368
    29  H    0.004269
    30  H    0.000798
    31  H   -0.000065
    32  H    0.000142
    33  H    0.000420
    34  H    0.000546
    35  H    0.003414
    36  H    0.000395
    37  H    0.005395
    38  H    0.000744
    39  H    0.000824
    40  H   -0.000032
    41  H    0.000369
    42  H    0.000402
    43  H   -0.003065
    44  H    0.000308
    45  H    0.006818
    46  O   -0.136455
    47  H    0.003535
    48  H    0.002359
    49  Ca   8.770659
 Mulliken charges:
               1
     1  C   -0.599698
     2  C   -0.453924
     3  C    0.376100
     4  C   -0.311662
     5  N   -0.386204
     6  C   -0.058747
     7  N   -0.492420
     8  C   -0.598846
     9  C   -0.452637
    10  C    0.381644
    11  C   -0.306569
    12  N   -0.388162
    13  C   -0.075215
    14  N   -0.493713
    15  C   -0.608047
    16  C   -0.419446
    17  C    0.327077
    18  C   -0.334738
    19  N   -0.374364
    20  C   -0.107830
    21  N   -0.504216
    22  H    0.251604
    23  H    0.205634
    24  H    0.197631
    25  H    0.228196
    26  H    0.233865
    27  H    0.248243
    28  H    0.363419
    29  H    0.275430
    30  H    0.206850
    31  H    0.250807
    32  H    0.198120
    33  H    0.229525
    34  H    0.231000
    35  H    0.236678
    36  H    0.363906
    37  H    0.291023
    38  H    0.196937
    39  H    0.194465
    40  H    0.252576
    41  H    0.241337
    42  H    0.243620
    43  H    0.299940
    44  H    0.368323
    45  H    0.276780
    46  O   -0.900534
    47  H    0.475366
    48  H    0.484623
    49  Ca   1.736252
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.055172
     2  C    0.008137
     3  C    0.376100
     4  C   -0.063419
     5  N   -0.022784
     6  C    0.216684
     7  N   -0.492420
     8  C    0.056931
     9  C    0.007888
    10  C    0.381644
    11  C   -0.069891
    12  N   -0.024256
    13  C    0.215808
    14  N   -0.493713
    15  C    0.035930
    16  C    0.065511
    17  C    0.327077
    18  C   -0.034798
    19  N   -0.006041
    20  C    0.168949
    21  N   -0.504216
    46  O    0.059454
    49  Ca   1.736252
 Electronic spatial extent (au):  <R**2>=           9877.2706
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3810    Y=             -1.0932    Z=              4.6459  Tot=              5.3337
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -47.5120   YY=            -78.5613   ZZ=            -86.9151
   XY=              0.4667   XZ=              2.1038   YZ=             -4.2750
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             23.4841   YY=             -7.5652   ZZ=            -15.9190
   XY=              0.4667   XZ=              2.1038   YZ=             -4.2750
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -196.8536  YYY=             98.1186  ZZZ=            129.3144  XYY=            108.4874
  XXY=            -71.4905  XXZ=              3.2442  XZZ=             -9.8187  YZZ=            -57.7927
  YYZ=            -71.6318  XYZ=             24.8574
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4300.9133 YYYY=          -3576.3428 ZZZZ=          -1310.1136 XXXY=            105.9037
 XXXZ=            -48.6983 YYYX=            -19.1940 YYYZ=            -34.5057 ZZZX=             96.2612
 ZZZY=            -84.6595 XXYY=          -1386.2656 XXZZ=          -1065.7698 YYZZ=           -957.4752
 XXYZ=            -12.3320 YYXZ=           -128.3102 ZZXY=             -4.3460
 N-N= 1.988813819430D+03 E-N=-6.316574671371D+03  KE= 9.994689731300D+02
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12752 LenP2D=   50158.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000146303   -0.001183090    0.000518383
      3        6          -0.003262018   -0.002565472    0.004049667
      4        6           0.001465481   -0.003216437    0.008035347
      5        7          -0.001934160    0.002190098   -0.005139313
      6        6          -0.007519993   -0.005733183    0.002001625
      7        7          -0.017032471   -0.050300367    0.048653846
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000805288    0.001251703   -0.000781488
     10        6          -0.002712288    0.004923943    0.002757377
     11        6           0.005388062    0.006225290    0.000596243
     12        7          -0.002222524   -0.004678111   -0.002068614
     13        6          -0.005504868    0.007170681    0.002905285
     14        7          -0.009591913    0.067672893    0.025275099
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000425733    0.000042224    0.000753539
     17        6           0.002902958   -0.000333863   -0.000131713
     18        6           0.002585690   -0.000509877   -0.000065761
     19        7          -0.002181858   -0.000218492   -0.001427191
     20        6           0.010740167    0.000462819    0.005628449
     21        7           0.071961923   -0.005306164   -0.005379138
     22        1           0.000851740    0.000280106   -0.000415010
     23        1          -0.000774960    0.001748461   -0.000160336
     24        1          -0.000674767   -0.000062895   -0.000367211
     25        1          -0.000867509   -0.001011118    0.000241901
     26        1          -0.000067420    0.000674082   -0.000510166
     27        1           0.000153586   -0.001014352    0.002448781
     28        1          -0.000495989   -0.001023017    0.001772555
     29        1           0.000547646   -0.000143509    0.000170558
     30        1          -0.000360367    0.000061567    0.000515159
     31        1           0.000584570   -0.000397101   -0.000649598
     32        1          -0.000475754    0.000209055    0.000009277
     33        1          -0.000421375    0.000409043    0.000170367
     34        1           0.000082127   -0.000598891    0.000025378
     35        1          -0.002748865    0.001141745    0.004840439
     36        1          -0.000020274    0.001681294    0.001297022
     37        1           0.000727150    0.000206492    0.000354914
     38        1           0.000296416    0.000463243    0.000271888
     39        1           0.000190286   -0.000382388    0.000511560
     40        1          -0.000471440   -0.000027271   -0.000359632
     41        1          -0.000081944    0.000270151   -0.000328390
     42        1          -0.000165878   -0.000360188   -0.000240228
     43        1           0.000785704    0.000597958    0.001692677
     44        1           0.001857985   -0.000223513    0.000053938
     45        1           0.001757095   -0.000223097   -0.000995372
     46        8          -0.150276777    0.002790485   -0.080944103
     47        1          -0.013847866    0.002278272   -0.013353678
     48        1           0.058536592   -0.022757426   -0.030298919
     49       20           0.060910920    0.001643152    0.026060148
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.150276777 RMS     0.019381787

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.164244124 RMS     0.014540820
 Search for a local minimum.
 Step number   1 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00736   0.00788
     Eigenvalues ---    0.00846   0.01375   0.01429   0.01433   0.01834
     Eigenvalues ---    0.01849   0.01854   0.01903   0.01924   0.01930
     Eigenvalues ---    0.02006   0.02120   0.02132   0.02150   0.02274
     Eigenvalues ---    0.02281   0.02282   0.02447   0.02596   0.02829
     Eigenvalues ---    0.03017   0.03462   0.03641   0.04065   0.04097
     Eigenvalues ---    0.04126   0.05260   0.05317   0.05346   0.05371
     Eigenvalues ---    0.05382   0.05409   0.05514   0.05530   0.05550
     Eigenvalues ---    0.05867   0.05989   0.06038   0.06809   0.08044
     Eigenvalues ---    0.09281   0.09320   0.09337   0.11305   0.11353
     Eigenvalues ---    0.11602   0.12394   0.12791   0.12838   0.12909
     Eigenvalues ---    0.15334   0.15951   0.15990   0.15994   0.15995
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.17555   0.20301   0.20967   0.22169
     Eigenvalues ---    0.22717   0.22738   0.22784   0.22969   0.23333
     Eigenvalues ---    0.23555   0.23709   0.23890   0.24733   0.24863
     Eigenvalues ---    0.24963   0.27344   0.27426   0.28008   0.31820
     Eigenvalues ---    0.31982   0.32106   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35994   0.35996
     Eigenvalues ---    0.36195   0.36316   0.36339   0.36358   0.39357
     Eigenvalues ---    0.39831   0.40179   0.42778   0.42806   0.43017
     Eigenvalues ---    0.45260   0.45415   0.45424   0.45571   0.45583
     Eigenvalues ---    0.45613   0.49452   0.49587   0.49724   0.53006
     Eigenvalues ---    0.54232   0.54401   0.549701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.77199149D-01 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.409
 Iteration  1 RMS(Cart)=  0.05494246 RMS(Int)=  0.00020430
 Iteration  2 RMS(Cart)=  0.00059521 RMS(Int)=  0.00001309
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00001309
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00189   0.00000   0.00000   0.00000  -6.39523
    Y1       -5.00424  -0.00068   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00140   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00150   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00328   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00099   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00177   0.00000   0.00000   0.00000   9.87685
   Y15        0.52825  -0.00047   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00038   0.00000   0.00000   0.00000   4.60240
    R1        2.93520   0.00120   0.00000   0.00082   0.00081   2.93601
    R2        2.07183  -0.00097   0.00000  -0.00077  -0.00078   2.07105
    R3        2.06677   0.00184   0.00000   0.00145   0.00146   2.06823
    R4        2.07596  -0.00071   0.00000  -0.00056  -0.00056   2.07540
    R5        2.83628  -0.00066   0.00000  -0.00077  -0.00075   2.83553
    R6        2.06903   0.00046   0.00000   0.00037   0.00037   2.06940
    R7        2.07738  -0.00080   0.00000  -0.00064  -0.00064   2.07674
    R8        2.61666   0.00156   0.00000   0.00117   0.00117   2.61783
    R9        2.65399  -0.00615   0.00000  -0.00448  -0.00448   2.64951
   R10        2.65914   0.00681   0.00000   0.00484   0.00485   2.66399
   R11        2.04559  -0.00212   0.00000  -0.00162  -0.00162   2.04397
   R12        2.58824  -0.00083   0.00000  -0.00091  -0.00090   2.58734
   R13        1.91304   0.00192   0.00000   0.00124   0.00124   1.91429
   R14        2.53984   0.00258   0.00000   0.00156   0.00156   2.54141
   R15        2.03555   0.00054   0.00000   0.00041   0.00041   2.03596
   R16        3.94638   0.09145   0.00000   0.12827   0.12828   4.07466
   R17        2.93407   0.00110   0.00000   0.00094   0.00094   2.93502
   R18        2.07168   0.00015   0.00000   0.00012   0.00013   2.07181
   R19        2.07148  -0.00089   0.00000  -0.00071  -0.00072   2.07077
   R20        2.07489  -0.00035   0.00000  -0.00028  -0.00028   2.07461
   R21        2.83680  -0.00135   0.00000  -0.00098  -0.00097   2.83582
   R22        2.06986   0.00021   0.00000   0.00016   0.00016   2.07002
   R23        2.07699  -0.00056   0.00000  -0.00045  -0.00045   2.07655
   R24        2.61656  -0.00059   0.00000  -0.00018  -0.00017   2.61639
   R25        2.65338  -0.00426   0.00000  -0.00318  -0.00318   2.65020
   R26        2.65675   0.00676   0.00000   0.00484   0.00485   2.66160
   R27        2.04088   0.00020   0.00000   0.00015   0.00015   2.04104
   R28        2.58794   0.00010   0.00000  -0.00014  -0.00014   2.58779
   R29        1.91318   0.00189   0.00000   0.00122   0.00122   1.91440
   R30        2.53812   0.00461   0.00000   0.00275   0.00276   2.54088
   R31        2.03590   0.00069   0.00000   0.00052   0.00052   2.03643
   R32        3.94348   0.09114   0.00000   0.12807   0.12809   4.07157
   R33        2.92092   0.00079   0.00000   0.00086   0.00085   2.92177
   R34        2.07291   0.00026   0.00000   0.00021   0.00021   2.07313
   R35        2.07294   0.00032   0.00000   0.00025   0.00026   2.07320
   R36        2.06931  -0.00059   0.00000  -0.00047  -0.00048   2.06884
   R37        2.84304  -0.00096   0.00000  -0.00109  -0.00108   2.84196
   R38        2.07812  -0.00029   0.00000  -0.00023  -0.00023   2.07788
   R39        2.07824  -0.00029   0.00000  -0.00023  -0.00023   2.07801
   R40        2.61368  -0.00037   0.00000  -0.00089  -0.00087   2.61282
   R41        2.65250  -0.00161   0.00000  -0.00118  -0.00119   2.65131
   R42        2.65707   0.00424   0.00000   0.00254   0.00256   2.65962
   R43        2.03525   0.00113   0.00000   0.00085   0.00085   2.03610
   R44        2.59435  -0.00024   0.00000   0.00012   0.00011   2.59447
   R45        1.91486   0.00166   0.00000   0.00108   0.00108   1.91594
   R46        2.53274   0.00884   0.00000   0.00510   0.00510   2.53785
   R47        2.03778   0.00080   0.00000   0.00060   0.00060   2.03838
   R48        3.95513   0.08893   0.00000   0.12452   0.12453   4.07966
   R49        1.83648   0.00861   0.00000   0.00498   0.00498   1.84146
   R50        2.04090  -0.06731   0.00000  -0.05127  -0.05127   1.98963
   R51        3.61811   0.16424   0.00000   0.19049   0.19049   3.80861
    A1        1.92231  -0.00053   0.00000  -0.00071  -0.00070   1.92161
    A2        1.93508   0.00076   0.00000   0.00097   0.00096   1.93605
    A3        1.94909   0.00032   0.00000   0.00041   0.00041   1.94949
    A4        1.88812  -0.00019   0.00000  -0.00027  -0.00027   1.88785
    A5        1.87765  -0.00007   0.00000  -0.00016  -0.00015   1.87749
    A6        1.88953  -0.00032   0.00000  -0.00028  -0.00029   1.88924
    A7        1.95477  -0.00488   0.00000  -0.00546  -0.00542   1.94935
    A8        1.91177   0.00083   0.00000   0.00105   0.00104   1.91281
    A9        1.91538   0.00176   0.00000   0.00163   0.00162   1.91700
   A10        1.88245   0.00234   0.00000   0.00290   0.00289   1.88534
   A11        1.93275   0.00112   0.00000   0.00099   0.00098   1.93373
   A12        1.86415  -0.00098   0.00000  -0.00088  -0.00088   1.86327
   A13        2.28910   0.00418   0.00000   0.00478   0.00478   2.29388
   A14        2.15527  -0.00140   0.00000  -0.00178  -0.00177   2.15350
   A15        1.83530  -0.00285   0.00000  -0.00313  -0.00315   1.83215
   A16        1.90900   0.00570   0.00000   0.00593   0.00593   1.91493
   A17        2.23143  -0.00444   0.00000  -0.00488  -0.00489   2.22654
   A18        2.14256  -0.00120   0.00000  -0.00095  -0.00095   2.14160
   A19        1.90030   0.00201   0.00000   0.00115   0.00115   1.90145
   A20        2.18869  -0.00181   0.00000  -0.00155  -0.00155   2.18714
   A21        2.19412  -0.00018   0.00000   0.00043   0.00043   2.19455
   A22        1.91479   0.00527   0.00000   0.00542   0.00543   1.92022
   A23        2.16234  -0.00273   0.00000  -0.00282  -0.00283   2.15951
   A24        2.20581  -0.00251   0.00000  -0.00255  -0.00256   2.20325
   A25        1.86521  -0.01017   0.00000  -0.00944  -0.00944   1.85578
   A26        2.08466   0.00828   0.00000   0.00876   0.00875   2.09341
   A27        2.31875   0.00156   0.00000   0.00006   0.00007   2.31881
   A28        1.93328   0.00086   0.00000   0.00111   0.00110   1.93438
   A29        1.92502  -0.00079   0.00000  -0.00106  -0.00105   1.92397
   A30        1.94900   0.00023   0.00000   0.00031   0.00031   1.94931
   A31        1.88833  -0.00016   0.00000  -0.00025  -0.00025   1.88808
   A32        1.88658  -0.00018   0.00000  -0.00005  -0.00005   1.88653
   A33        1.87959   0.00002   0.00000  -0.00009  -0.00008   1.87950
   A34        1.95609  -0.00533   0.00000  -0.00521  -0.00519   1.95091
   A35        1.91112   0.00053   0.00000   0.00025   0.00025   1.91136
   A36        1.91584   0.00231   0.00000   0.00228   0.00227   1.91811
   A37        1.89025   0.00212   0.00000   0.00212   0.00211   1.89236
   A38        1.92865   0.00136   0.00000   0.00119   0.00119   1.92984
   A39        1.85912  -0.00076   0.00000  -0.00039  -0.00039   1.85873
   A40        2.29997   0.00006   0.00000   0.00089   0.00090   2.30087
   A41        2.14717   0.00207   0.00000   0.00180   0.00180   2.14897
   A42        1.83334  -0.00223   0.00000  -0.00289  -0.00290   1.83045
   A43        1.91064   0.00582   0.00000   0.00598   0.00598   1.91661
   A44        2.24997  -0.00706   0.00000  -0.00794  -0.00796   2.24201
   A45        2.12072   0.00151   0.00000   0.00248   0.00247   2.12319
   A46        1.90109   0.00192   0.00000   0.00132   0.00132   1.90241
   A47        2.18855  -0.00180   0.00000  -0.00166  -0.00166   2.18689
   A48        2.19327  -0.00008   0.00000   0.00042   0.00041   2.19368
   A49        1.91460   0.00378   0.00000   0.00416   0.00417   1.91877
   A50        2.16615  -0.00223   0.00000  -0.00249  -0.00250   2.16365
   A51        2.20212  -0.00150   0.00000  -0.00159  -0.00160   2.20052
   A52        1.86494  -0.00932   0.00000  -0.00864  -0.00864   1.85630
   A53        2.12916   0.00259   0.00000   0.00320   0.00321   2.13236
   A54        2.28637   0.00654   0.00000   0.00508   0.00505   2.29143
   A55        1.94392   0.00027   0.00000   0.00037   0.00037   1.94429
   A56        1.94267   0.00032   0.00000   0.00044   0.00044   1.94311
   A57        1.92037  -0.00019   0.00000  -0.00032  -0.00031   1.92006
   A58        1.89654   0.00008   0.00000   0.00027   0.00026   1.89680
   A59        1.87881  -0.00025   0.00000  -0.00040  -0.00039   1.87841
   A60        1.87922  -0.00027   0.00000  -0.00041  -0.00041   1.87881
   A61        1.95429  -0.00234   0.00000  -0.00344  -0.00342   1.95088
   A62        1.90911   0.00103   0.00000   0.00133   0.00132   1.91043
   A63        1.90936   0.00076   0.00000   0.00121   0.00120   1.91056
   A64        1.91471   0.00057   0.00000   0.00079   0.00078   1.91549
   A65        1.91618   0.00051   0.00000   0.00065   0.00065   1.91683
   A66        1.85766  -0.00043   0.00000  -0.00037  -0.00036   1.85729
   A67        2.28160  -0.00357   0.00000  -0.00416  -0.00412   2.27747
   A68        2.17618   0.00323   0.00000   0.00454   0.00452   2.18069
   A69        1.82541   0.00034   0.00000  -0.00039  -0.00039   1.82502
   A70        1.92095   0.00417   0.00000   0.00430   0.00429   1.92525
   A71        2.23693  -0.00370   0.00000  -0.00411  -0.00411   2.23283
   A72        2.12528  -0.00047   0.00000  -0.00019  -0.00019   2.12509
   A73        1.90372  -0.00020   0.00000  -0.00077  -0.00077   1.90296
   A74        2.19236  -0.00073   0.00000  -0.00062  -0.00062   2.19174
   A75        2.18710   0.00093   0.00000   0.00139   0.00139   2.18849
   A76        1.91568   0.00333   0.00000   0.00352   0.00352   1.91920
   A77        2.16702  -0.00356   0.00000  -0.00405  -0.00405   2.16296
   A78        2.20049   0.00022   0.00000   0.00053   0.00053   2.20102
   A79        1.85901  -0.00764   0.00000  -0.00666  -0.00666   1.85235
   A80        2.05464  -0.00831   0.00000  -0.00995  -0.00990   2.04473
   A81        2.36697   0.01599   0.00000   0.01664   0.01660   2.38356
   A82        1.97319  -0.02251   0.00000  -0.02698  -0.02705   1.94614
   A83        2.25524   0.01063   0.00000   0.01320   0.01314   2.26839
   A84        2.00578   0.01501   0.00000   0.01853   0.01847   2.02425
   A85        1.87549  -0.00790   0.00000  -0.00910  -0.00906   1.86643
   A86        1.78300   0.00132   0.00000  -0.00035  -0.00035   1.78265
   A87        1.86664   0.00212   0.00000   0.00317   0.00316   1.86980
   A88        1.76333   0.00085   0.00000   0.00021   0.00020   1.76353
   A89        1.85686   0.00240   0.00000   0.00250   0.00250   1.85935
   A90        2.28854  -0.00117   0.00000   0.00055   0.00053   2.28908
    D1        3.11067   0.00041   0.00000   0.00083   0.00083   3.11149
    D2        1.02287   0.00003   0.00000  -0.00002  -0.00003   1.02284
    D3       -1.01843  -0.00029   0.00000  -0.00052  -0.00052  -1.01896
    D4        1.02143   0.00051   0.00000   0.00101   0.00100   1.02243
    D5       -1.06637   0.00014   0.00000   0.00016   0.00014  -1.06622
    D6       -3.10767  -0.00019   0.00000  -0.00034  -0.00035  -3.10802
    D7       -1.08738   0.00018   0.00000   0.00042   0.00043  -1.08695
    D8        3.10801  -0.00019   0.00000  -0.00043  -0.00042   3.10758
    D9        1.06670  -0.00052   0.00000  -0.00093  -0.00092   1.06579
   D10       -1.80692   0.00074   0.00000   0.00088   0.00088  -1.80605
   D11        1.23059  -0.00036   0.00000  -0.00136  -0.00136   1.22923
   D12        0.29798   0.00032   0.00000   0.00075   0.00075   0.29873
   D13       -2.94769  -0.00078   0.00000  -0.00149  -0.00149  -2.94918
   D14        2.33199   0.00113   0.00000   0.00193   0.00193   2.33392
   D15       -0.91368   0.00002   0.00000  -0.00031  -0.00031  -0.91399
   D16        3.03554  -0.00299   0.00000  -0.00563  -0.00563   3.02991
   D17       -0.12740  -0.00011   0.00000  -0.00034  -0.00035  -0.12775
   D18       -0.01617  -0.00202   0.00000  -0.00367  -0.00367  -0.01983
   D19        3.10408   0.00086   0.00000   0.00162   0.00161   3.10569
   D20       -3.05221   0.00176   0.00000   0.00381   0.00378  -3.04843
   D21        0.10184   0.00063   0.00000   0.00143   0.00142   0.10327
   D22        0.00825   0.00126   0.00000   0.00247   0.00246   0.01071
   D23       -3.12088   0.00013   0.00000   0.00010   0.00010  -3.12078
   D24        0.01836   0.00196   0.00000   0.00345   0.00345   0.02181
   D25       -2.96356   0.00377   0.00000   0.00699   0.00698  -2.95658
   D26       -3.10319  -0.00069   0.00000  -0.00145  -0.00146  -3.10465
   D27        0.19807   0.00112   0.00000   0.00209   0.00207   0.20015
   D28        0.00304  -0.00004   0.00000  -0.00037  -0.00036   0.00268
   D29       -3.11624  -0.00116   0.00000  -0.00235  -0.00234  -3.11857
   D30        3.13212   0.00108   0.00000   0.00200   0.00199   3.13412
   D31        0.01284  -0.00005   0.00000   0.00002   0.00002   0.01286
   D32       -0.01294  -0.00112   0.00000  -0.00182  -0.00181  -0.01476
   D33        2.93864  -0.00267   0.00000  -0.00510  -0.00507   2.93357
   D34        3.10564   0.00004   0.00000   0.00023   0.00022   3.10587
   D35       -0.22596  -0.00151   0.00000  -0.00305  -0.00303  -0.22899
   D36        1.63405  -0.00388   0.00000  -0.00669  -0.00670   1.62735
   D37       -2.80189  -0.00491   0.00000  -0.00945  -0.00943  -2.81132
   D38       -0.35382  -0.00392   0.00000  -0.00678  -0.00678  -0.36060
   D39       -1.29847  -0.00053   0.00000  -0.00142  -0.00142  -1.29989
   D40        0.54877  -0.00155   0.00000  -0.00417  -0.00415   0.54462
   D41        2.99684  -0.00056   0.00000  -0.00151  -0.00150   2.99534
   D42       -1.02887  -0.00019   0.00000  -0.00039  -0.00039  -1.02926
   D43        1.06913  -0.00061   0.00000  -0.00092  -0.00091   1.06822
   D44        3.10424   0.00010   0.00000   0.00006   0.00006   3.10431
   D45       -3.11897  -0.00003   0.00000  -0.00010  -0.00010  -3.11907
   D46       -1.02097  -0.00045   0.00000  -0.00063  -0.00062  -1.02159
   D47        1.01414   0.00027   0.00000   0.00035   0.00036   1.01450
   D48        1.07489   0.00032   0.00000   0.00052   0.00051   1.07540
   D49       -3.11030  -0.00010   0.00000  -0.00001  -0.00002  -3.11031
   D50       -1.07519   0.00062   0.00000   0.00097   0.00096  -1.07423
   D51        1.76300  -0.00202   0.00000  -0.00342  -0.00340   1.75960
   D52       -1.28731  -0.00024   0.00000   0.00010   0.00010  -1.28721
   D53       -0.34711  -0.00076   0.00000  -0.00187  -0.00186  -0.34897
   D54        2.88577   0.00102   0.00000   0.00164   0.00164   2.88741
   D55       -2.37735  -0.00182   0.00000  -0.00329  -0.00328  -2.38063
   D56        0.85553  -0.00005   0.00000   0.00022   0.00022   0.85575
   D57       -3.04827   0.00348   0.00000   0.00664   0.00662  -3.04165
   D58        0.15897  -0.00146   0.00000  -0.00276  -0.00273   0.15625
   D59        0.01410   0.00209   0.00000   0.00374   0.00375   0.01785
   D60       -3.06184  -0.00285   0.00000  -0.00565  -0.00560  -3.06745
   D61        3.06591  -0.00271   0.00000  -0.00519  -0.00516   3.06075
   D62       -0.10004  -0.00100   0.00000  -0.00190  -0.00189  -0.10194
   D63       -0.00524  -0.00138   0.00000  -0.00259  -0.00258  -0.00782
   D64        3.11200   0.00032   0.00000   0.00069   0.00069   3.11268
   D65       -0.01799  -0.00196   0.00000  -0.00348  -0.00348  -0.02146
   D66        3.05258  -0.00426   0.00000  -0.00809  -0.00806   3.04451
   D67        3.06370   0.00215   0.00000   0.00462   0.00465   3.06834
   D68       -0.14892  -0.00015   0.00000   0.00001   0.00006  -0.14886
   D69       -0.00594   0.00016   0.00000   0.00047   0.00046  -0.00548
   D70        3.10993   0.00186   0.00000   0.00351   0.00350   3.11343
   D71       -3.12309  -0.00152   0.00000  -0.00279  -0.00278  -3.12587
   D72       -0.00722   0.00018   0.00000   0.00026   0.00026  -0.00696
   D73        0.01448   0.00103   0.00000   0.00176   0.00176   0.01624
   D74       -3.04727   0.00394   0.00000   0.00713   0.00712  -3.04015
   D75       -3.10073  -0.00070   0.00000  -0.00135  -0.00135  -3.10208
   D76        0.12070   0.00222   0.00000   0.00402   0.00401   0.12472
   D77       -1.18104   0.00431   0.00000   0.00706   0.00708  -1.17396
   D78       -3.04215   0.00489   0.00000   0.01007   0.01006  -3.03209
   D79        0.81338   0.00422   0.00000   0.00767   0.00767   0.82105
   D80        1.87043   0.00062   0.00000   0.00058   0.00058   1.87101
   D81        0.00933   0.00120   0.00000   0.00358   0.00356   0.01289
   D82       -2.41833   0.00053   0.00000   0.00118   0.00117  -2.41716
   D83       -1.05774  -0.00016   0.00000  -0.00036  -0.00035  -1.05810
   D84        3.09912  -0.00005   0.00000   0.00001   0.00002   3.09914
   D85        1.07062  -0.00055   0.00000  -0.00099  -0.00098   1.06964
   D86        1.06172   0.00035   0.00000   0.00055   0.00055   1.06226
   D87       -1.06460   0.00047   0.00000   0.00092   0.00091  -1.06369
   D88       -3.09310  -0.00003   0.00000  -0.00008  -0.00008  -3.09318
   D89       -3.13974   0.00010   0.00000   0.00011   0.00011  -3.13963
   D90        1.01713   0.00022   0.00000   0.00048   0.00047   1.01760
   D91       -1.01138  -0.00029   0.00000  -0.00052  -0.00052  -1.01189
   D92        0.03260  -0.00017   0.00000  -0.00012  -0.00012   0.03248
   D93       -3.10652  -0.00040   0.00000  -0.00030  -0.00030  -3.10682
   D94        2.15570  -0.00003   0.00000  -0.00019  -0.00019   2.15552
   D95       -0.98341  -0.00026   0.00000  -0.00037  -0.00037  -0.98378
   D96       -2.09186   0.00008   0.00000   0.00020   0.00020  -2.09165
   D97        1.05221  -0.00015   0.00000   0.00002   0.00002   1.05223
   D98       -3.13790  -0.00021   0.00000   0.00005   0.00005  -3.13786
   D99        0.01065   0.00019   0.00000   0.00028   0.00028   0.01093
   D100       0.00159  -0.00001   0.00000   0.00021   0.00021   0.00180
   D101      -3.13305   0.00038   0.00000   0.00044   0.00044  -3.13260
   D102       3.13849   0.00033   0.00000   0.00019   0.00019   3.13868
   D103      -0.00168   0.00011   0.00000   0.00003   0.00003  -0.00165
   D104      -0.00117   0.00016   0.00000   0.00005   0.00005  -0.00112
   D105      -3.14134  -0.00006   0.00000  -0.00011  -0.00011  -3.14144
   D106      -0.00144  -0.00013   0.00000  -0.00038  -0.00038  -0.00182
   D107       3.07509   0.00111   0.00000   0.00081   0.00082   3.07590
   D108       3.13372  -0.00052   0.00000  -0.00062  -0.00062   3.13309
   D109      -0.07294   0.00073   0.00000   0.00058   0.00058  -0.07236
   D110       0.00032  -0.00026   0.00000  -0.00030  -0.00030   0.00002
   D111      -3.14001  -0.00014   0.00000  -0.00011  -0.00011  -3.14013
   D112       3.14049  -0.00004   0.00000  -0.00014  -0.00014   3.14035
   D113       0.00016   0.00008   0.00000   0.00004   0.00004   0.00020
   D114       0.00067   0.00023   0.00000   0.00041   0.00041   0.00108
   D115      -3.05854   0.00036   0.00000   0.00073   0.00072  -3.05782
   D116       3.14097   0.00011   0.00000   0.00021   0.00021   3.14118
   D117       0.08176   0.00024   0.00000   0.00053   0.00053   0.08228
   D118      -1.00429   0.00346   0.00000   0.00458   0.00457  -0.99973
   D119       0.92906  -0.00429   0.00000  -0.00513  -0.00511   0.92395
   D120       3.08444  -0.00051   0.00000  -0.00055  -0.00055   3.08389
   D121       2.04806   0.00351   0.00000   0.00453   0.00451   2.05257
   D122      -2.30178  -0.00425   0.00000  -0.00518  -0.00516  -2.30694
   D123      -0.14640  -0.00046   0.00000  -0.00060  -0.00060  -0.14700
   D124      -1.55201  -0.00624   0.00000  -0.00854  -0.00853  -1.56053
   D125       2.73072   0.00068   0.00000  -0.00078  -0.00080   2.72993
   D126       0.61124  -0.00253   0.00000  -0.00460  -0.00460   0.60663
   D127       1.23148   0.00051   0.00000   0.00309   0.00311   1.23459
   D128      -0.76897   0.00743   0.00000   0.01085   0.01084  -0.75813
   D129      -2.88846   0.00422   0.00000   0.00703   0.00703  -2.88143
         Item               Value     Threshold  Converged?
 Maximum Force            0.164244     0.000450     NO 
 RMS     Force            0.014778     0.000300     NO 
 Maximum Displacement     0.354247     0.001800     NO 
 RMS     Displacement     0.054772     0.001200     NO 
 Predicted change in Energy=-6.575905D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648130    3.075850
      2          6           0       -2.755591   -3.487408    1.929402
      3          6           0       -1.513127   -2.843605    1.387841
      4          6           0       -1.284504   -2.126934    0.224590
      5          7           0       -0.308590   -2.769663    2.101562
      6          6           0        0.587659   -2.022925    1.384822
      7          7           0        0.024131   -1.602910    0.238237
      8          6           0       -2.046017    4.208496    2.700645
      9          6           0       -1.988956    4.370408    1.157018
     10          6           0       -0.937999    3.492282    0.543550
     11          6           0       -1.018966    2.275822   -0.112658
     12          7           0        0.435617    3.757003    0.643028
     13          6           0        1.131112    2.724231    0.073003
     14          7           0        0.275852    1.794637   -0.387721
     15          6           0        5.226603    0.279537    2.435484
     16          6           0        5.815742   -0.093387    1.055495
     17          6           0        4.744533   -0.221777    0.007760
     18          6           0        3.378134   -0.028154    0.092407
     19          7           0        4.966849   -0.588509   -1.328101
     20          6           0        3.765819   -0.607288   -1.993021
     21          7           0        2.772261   -0.270469   -1.154592
     22          1           0       -4.304834   -3.125219    3.430737
     23          1           0       -3.633533   -1.639855    2.730794
     24          1           0       -2.704552   -2.559632    3.933989
     25          1           0       -3.473396   -3.582785    1.107904
     26          1           0       -2.544162   -4.505447    2.285238
     27          1           0       -1.965590   -1.976717   -0.602127
     28          1           0       -0.131123   -3.207357    2.997717
     29          1           0        1.598315   -1.831453    1.705241
     30          1           0       -2.259975    3.169078    2.976002
     31          1           0       -2.835630    4.842543    3.119307
     32          1           0       -1.099046    4.498602    3.174277
     33          1           0       -2.959265    4.102628    0.724917
     34          1           0       -1.811804    5.423434    0.897694
     35          1           0       -1.901676    1.747585   -0.441811
     36          1           0        0.843288    4.588748    1.053262
     37          1           0        2.205459    2.692292   -0.004770
     38          1           0        4.701525    1.242103    2.399673
     39          1           0        4.528860   -0.488251    2.792230
     40          1           0        6.029671    0.367298    3.174352
     41          1           0        6.370514   -1.039194    1.137510
     42          1           0        6.546202    0.669893    0.750482
     43          1           0        2.803597    0.270533    0.953575
     44          1           0        5.868337   -0.806119   -1.737856
     45          1           0        3.659063   -0.860034   -3.036208
     46          8           0       -0.657110   -0.331088   -2.793229
     47          1           0       -0.605366   -0.897393   -3.584552
     48          1           0       -1.640301    0.004637   -2.622476
     49         20           0        0.618405   -0.153034   -1.242969
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553670   0.000000
     3  C    2.527554   1.500496   0.000000
     4  C    3.579119   2.630850   1.385294   0.000000
     5  N    3.228535   2.555898   1.402061   2.211003   0.000000
     6  C    4.361902   3.690339   2.255400   2.204983   1.369159
     7  N    4.556458   3.760083   2.285623   1.409720   2.223510
     8  C    6.996060   7.766933   7.193021   6.844591   7.216111
     9  C    7.408679   7.932817   7.233372   6.601601   7.395702
    10  C    7.078216   7.344406   6.417715   5.638917   6.483480
    11  C    6.325050   6.356154   5.357632   4.423631   5.555568
    12  N    7.844452   8.019979   6.922455   6.144479   6.728933
    13  C    7.633314   7.558911   6.302507   5.421437   6.030810
    14  N    6.717927   6.516035   5.278859   4.264781   5.231724
    15  C    9.117421   8.840894   7.501701   7.285167   6.328308
    16  C    9.759490   9.260175   7.834952   7.432308   6.764921
    17  C    9.020909   8.402911   6.923649   6.326604   6.034052
    18  C    7.841842   7.277608   5.790453   5.114933   5.014430
    19  N    9.663176   8.868541   7.379152   6.622462   6.659600
    20  C    8.998966   8.136909   6.655721   5.721266   6.167843
    21  N    7.839134   7.100483   5.607989   4.669683   5.132266
    22  H    1.095951   2.187542   3.470786   4.516453   4.226475
    23  H    1.094461   2.196921   2.783641   3.469329   3.567582
    24  H    1.098257   2.209466   2.825420   3.995423   3.023662
    25  H    2.180446   1.095080   2.113624   2.773265   3.415337
    26  H    2.186406   1.098966   2.151761   3.389740   2.836277
    27  H    3.998848   3.052036   2.217248   1.081621   3.268692
    28  H    3.301727   2.847377   2.152661   3.191839   1.012997
    29  H    5.231736   4.663575   3.287288   3.254271   2.161849
    30  H    5.925688   6.756464   6.263576   6.047276   6.311988
    31  H    7.510859   8.414889   7.988983   7.704478   8.085012
    32  H    7.503828   8.250467   7.567748   7.254845   7.389399
    33  H    7.161020   7.687712   7.126074   6.470131   7.493305
    34  H    8.506877   9.019881   8.286940   7.598629   8.416400
    35  H    5.821869   5.810075   4.957582   3.979559   5.423302
    36  H    8.621775   8.885035   7.804134   7.093277   7.521434
    37  H    8.321942   8.157312   6.812738   5.954610   6.371031
    38  H    8.998345   8.842964   7.505912   7.205133   6.425293
    39  H    8.207446   7.924812   6.635179   6.563022   5.392845
    40  H    9.885527   9.674167   8.390192   8.271605   7.152969
    41  H   10.074743   9.481911   8.091376   7.785621   6.966660
    42  H   10.725188  10.256528   8.814969   8.331792   7.787434
    43  H    7.163211   6.780777   5.340464   4.794980   4.499598
    44  H   10.591240   9.747319   8.270873   7.533849   7.533330
    45  H    9.495379   8.526909   7.089310   6.056129   6.766509
    46  O    6.873997   6.055512   4.952459   3.567340   5.479699
    47  H    7.426169   6.460288   5.416314   4.059871   5.993777
    48  H    6.522983   5.844471   4.920498   3.574349   5.637973
    49  Ca   6.395203   5.706649   4.324785   3.109835   4.346488
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.344854   0.000000
     8  C    6.891897   6.642394   0.000000
     9  C    6.896778   6.370024   1.553143   0.000000
    10  C    5.783846   5.194217   2.528581   1.500652   0.000000
    11  C    4.827310   4.031841   3.564370   2.634435   1.384536
    12  N    5.829318   5.390904   3.255172   2.553234   1.402425
    13  C    4.954967   4.469548   4.381974   3.690503   2.256666
    14  N    4.220534   3.463887   4.555853   3.761671   2.285323
    15  C    5.284412   5.952916   8.270310   8.392496   7.204406
    16  C    5.582510   6.040640   9.111530   8.991612   7.663690
    17  C    4.734980   4.923702   8.543449   8.230968   6.809734
    18  C    3.665542   3.708161   7.360266   7.020427   5.588023
    19  N    5.347410   5.283264   9.403315   8.896622   7.417760
    20  C    4.849181   4.468782   8.888178   8.235146   6.735471
    21  N    3.780504   3.356723   7.624945   7.039209   5.550497
    22  H    5.416392   5.590117   7.708349   8.168079   7.966350
    23  H    4.447117   4.426365   6.060060   6.426871   6.195867
    24  H    4.198209   4.692505   6.911031   7.499940   7.158313
    25  H    4.359131   4.112046   8.079498   8.090690   7.536797
    26  H    4.096580   4.383042   8.738050   8.964482   8.341277
    27  H    3.235611   2.192015   7.012248   6.586436   5.681414
    28  H    2.126254   3.195791   7.664851   8.016373   7.180470
    29  H    1.077383   2.163882   7.124111   7.185551   6.010372
    30  H    6.131701   5.956875   1.096353   2.196667   2.787275
    31  H    7.865240   7.617260   1.095802   2.188686   3.472568
    32  H    6.969751   6.863694   1.097836   2.208553   2.821230
    33  H    7.109047   6.456832   2.179158   1.095408   2.119182
    34  H    7.838557   7.292123   2.186678   1.098860   2.149023
    35  H    4.873410   3.923904   3.993988   3.072958   2.223415
    36  H    6.624915   6.298565   3.347619   2.842542   2.152912
    37  H    5.175086   4.823485   5.262432   4.664648   3.289676
    38  H    5.349226   5.885909   7.376951   7.489527   6.349231
    39  H    4.457475   5.296973   8.080645   8.292309   7.126552
    40  H    6.207341   6.969147   8.955219   9.186561   8.076823
    41  H    5.871141   6.434520  10.040898   9.957154   8.619828
    42  H    6.569466   6.925709   9.494792   9.311713   8.001373
    43  H    3.218121   3.427380   6.486799   6.310224   4.954526
    44  H    6.254382   6.220496  10.367432   9.844479   8.367035
    45  H    5.507390   4.948393   9.547221   8.765888   7.272573
    46  O    4.676310   3.357292   7.260822   6.283497   5.082436
    47  H    5.233049   3.937987   8.224918   7.221256   6.034991
    48  H    5.013308   3.679433   6.795046   5.784989   4.762418
    49  Ca   3.225325   2.156218   6.455554   5.746286   4.347686
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209247   0.000000
    13  C    2.204173   1.369401   0.000000
    14  N    1.408458   2.222352   1.344575   0.000000
    15  C    7.034580   6.185403   5.322677   5.897113   0.000000
    16  C    7.327413   6.628830   5.554280   6.028092   1.546133
    17  C    6.282549   5.899238   4.662620   4.918479   2.525381
    18  C    4.968385   4.825868   3.553182   3.630047   3.000253
    19  N    6.746234   6.580341   5.258347   5.345011   3.871116
    20  C    5.894256   6.089831   4.723257   4.530574   4.746789
    21  N    4.684296   4.991180   3.628855   3.329386   4.383486
    22  H    7.247331   8.809550   8.662560   7.730995  10.170111
    23  H    5.500337   7.074096   6.986483   6.066644   9.070462
    24  H    6.526727   7.784020   7.585429   6.820531   8.556261
    25  H    6.468175   8.328805   7.877244   6.723870   9.610930
    26  H    7.352669   8.935548   8.406538   7.401909   9.127071
    27  H    4.384035   6.339697   5.669592   4.392396   8.126831
    28  H    6.366157   7.373470   6.732825   6.053657   6.417146
    29  H    5.198522   5.806118   4.861763   4.390664   4.260752
    30  H    3.446423   3.613120   4.486063   4.431042   8.043037
    31  H    4.509315   4.243985   5.431598   5.591985   9.289146
    32  H    3.968766   3.051619   4.211875   4.678632   7.639382
    33  H    2.793477   3.413413   4.365336   4.126835   9.195135
    34  H    3.399539   2.809404   4.077569   4.379357   8.852324
    35  H    1.080071   3.267656   3.227488   2.178708   7.826005
    36  H    3.190139   1.013058   2.126070   3.194600   6.300261
    37  H    3.252999   2.164623   1.077631   2.162364   4.572039
    38  H    6.332804   5.254379   4.511978   5.259415   1.097052
    39  H    6.845206   6.276614   5.409151   5.780289   1.097092
    40  H    8.008133   7.013640   6.258544   6.916075   1.094782
    41  H    8.194918   7.646635   6.538186   6.892157   2.175390
    42  H    7.781760   6.846974   5.831165   6.471309   2.175535
    43  H    4.446350   4.226020   3.097297   3.242139   2.840262
    44  H    7.718457   7.483658   6.179310   6.313690   4.359729
    45  H    6.345447   6.726397   5.376308   5.050533   5.804758
    46  O    3.756645   5.451093   4.554998   3.342992   7.894959
    47  H    4.721695   6.373342   5.432240   4.271218   8.463915
    48  H    3.441442   5.390103   4.726789   3.445268   8.533047
    49  Ca   3.139734   4.344973   3.205200   2.154580   5.912158
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.503902   0.000000
    18  C    2.621779   1.382643   0.000000
    19  N    2.578234   1.403011   2.203600   0.000000
    20  C    3.709410   2.260447   2.198797   1.372933   0.000000
    21  N    3.765451   2.289823   1.407411   2.224291   1.342970
    22  H   10.828658  10.101375   8.931083  10.725927  10.044529
    23  H    9.720442   8.922884   7.663037   9.567994   8.839176
    24  H    9.325422   8.738976   7.626611   9.509221   8.989260
    25  H    9.923041   8.946567   7.785249   9.281032   8.418763
    26  H    9.532394   8.755673   7.741334   9.209446   8.562418
    27  H    8.175804   6.962580   5.730153   7.107240   6.054665
    28  H    6.988150   6.451787   5.555452   7.180556   6.844997
    29  H    4.607574   3.920611   3.003478   4.700329   4.458004
    30  H    8.919038   8.328955   7.094059   9.212585   8.675386
    31  H   10.171970   9.632649   8.455570  10.495448   9.970741
    32  H    8.566791   8.152068   7.073512   9.107424   8.742882
    33  H    9.732245   8.863594   7.591183   9.436362   8.648541
    34  H    9.414865   8.697468   7.569924   9.329938   8.708371
    35  H    8.074011   6.946409   5.595984   7.308863   6.330260
    36  H    6.829912   6.281237   5.353920   7.034104   6.694760
    37  H    4.681701   3.865081   2.964024   4.487776   4.156332
    38  H    2.198142   2.804647   2.947608   4.161470   4.857114
    39  H    2.197324   2.805494   2.970674   4.144757   4.847167
    40  H    2.178888   3.467837   4.084778   4.723901   5.725084
    41  H    1.099567   2.142037   3.326978   2.872739   4.095266
    42  H    1.099637   2.143064   3.310134   2.898006   4.109566
    43  H    3.035761   2.214535   1.077458   3.259394   3.221625
    44  H    2.883324   2.156749   3.186880   1.013871   2.127257
    45  H    4.688395   3.294140   3.249490   2.168331   1.078665
    46  O    7.534388   6.085658   4.970097   5.817369   4.503213
    47  H    7.962857   6.479397   5.490344   6.019681   4.660944
    48  H    8.314425   6.909089   5.705818   6.758821   5.476933
    49  Ca   5.683204   4.312074   3.068375   4.371023   3.267283
                   21         22         23         24         25
    21  N    0.000000
    22  H    8.902814   0.000000
    23  H    7.616143   1.773941   0.000000
    24  H    7.818529   1.770326   1.776703   0.000000
    25  H    7.422840   2.509224   2.536610   3.102373   0.000000
    26  H    7.617862   2.513397   3.097881   2.555445   1.760936
    27  H    5.065938   4.801573   3.742175   4.632731   2.788753
    28  H    5.856331   4.196917   3.846450   2.814016   3.857866
    29  H    3.463158   6.284769   5.334857   4.900226   5.398725
    30  H    7.363130   6.633731   5.007257   5.825247   7.109840
    31  H    8.709623   8.108068   6.542865   7.448025   8.685542
    32  H    7.514663   8.274387   6.655896   7.278288   8.672730
    33  H    7.450297   7.834142   6.119992   7.399239   7.712107
    34  H    7.592500   9.258021   7.521237   8.587515   9.160625
    35  H    5.140651   6.672032   4.953736   6.192282   5.769296
    36  H    5.675169   9.573966   7.851850   8.484403   9.241792
    37  H    3.228205   9.382433   7.768181   8.197849   8.536043
    38  H    4.317724  10.062360   8.825447   8.465063   9.580061
    39  H    4.325560   9.240964   8.243459   7.610287   8.743523
    40  H    5.455019  10.911709   9.879419   9.242869  10.496745
    41  H    4.334985  11.116359  10.147921   9.617112  10.167266
    42  H    4.330845  11.803881  10.624668  10.302475  10.890609
    43  H    2.176702   8.258163   6.945843   6.872584   7.366989
    44  H    3.195748  11.644139  10.533256  10.427802  10.152645
    45  H    2.162056  10.506003   9.329973   9.589988   8.686715
    46  O    3.801235   7.736330   6.409898   7.376577   5.807223
    47  H    4.207862   8.237933   7.043056   7.981107   6.120136
    48  H    4.658440   7.316906   5.944311   7.120066   5.490499
    49  Ca   2.158864   7.410512   6.006697   6.605653   5.833750
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.881507   0.000000
    28  H    2.831152   4.223579   0.000000
    29  H    4.964550   4.248113   2.560188   0.000000
    30  H    7.710788   6.274461   6.722455   6.442557   0.000000
    31  H    9.389651   7.817182   8.492940   8.136440   1.775500
    32  H    9.162513   7.545984   7.768516   7.035866   1.776148
    33  H    8.758189   6.301339   8.160875   7.546250   2.535332
    34  H   10.052079   7.552175   9.040206   8.056949   3.098764
    35  H    6.852007   3.728299   6.286228   5.446952   3.718933
    36  H    9.782483   7.330446   8.093802   6.497240   3.916968
    37  H    8.922471   6.289207   7.020000   4.874119   5.390030
    38  H    9.249184   7.988869   6.596199   4.422544   7.246232
    39  H    8.150002   7.477637   5.399185   3.402033   7.713501
    40  H    9.901757   9.147699   7.124939   5.160399   8.752574
    41  H    9.633464   8.567141   7.101590   4.870717   9.776244
    42  H   10.572338   9.015802   8.041754   5.625823   9.420595
    43  H    7.292588   5.496861   4.988669   2.536938   6.175074
    44  H   10.031971   8.001911   8.011562   5.580262  10.202553
    45  H    8.949125   6.229643   7.502246   5.260388   9.349622
    46  O    6.839376   3.036634   6.487268   5.251121   6.935731
    47  H    7.157612   3.451088   6.991931   5.806082   7.893971
    48  H    6.726328   2.848401   6.646886   5.708677   6.460699
    49  Ca   6.433784   3.227000   5.279593   3.531183   6.092718
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.771169   0.000000
    33  H    2.509156   3.101060   0.000000
    34  H    2.514203   2.558548   1.758137   0.000000
    35  H    4.809635   4.613935   2.833015   3.913338   0.000000
    36  H    4.226984   2.877411   3.847537   2.787547   4.224012
    37  H    6.308408   4.928372   5.403320   4.940848   4.236984
    38  H    8.383898   6.697121   8.347163   7.884347   7.206373
    39  H    9.097255   7.529142   9.023412   8.873629   7.537226
    40  H    9.930982   8.239313  10.037599   9.603979   8.825424
    41  H   11.102947   9.518925  10.660833  10.429449   8.870712
    42  H   10.537605   8.887273  10.106346   9.616345   8.599397
    43  H    7.575919   6.167553   6.924437   6.917907   5.125269
    44  H   11.456808  10.040594  10.396519  10.234159   8.280957
    45  H   10.610881   9.482864   9.087153   9.213466   6.667264
    46  O    8.152944   7.689756   6.110247   6.933308   3.376240
    47  H    9.102893   8.662693   7.008036   7.842122   4.307337
    48  H    7.602777   7.354660   5.453278   6.464083   2.803835
    49  Ca   7.477673   6.640739   5.897708   6.448670   3.256535
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563491   0.000000
    38  H    5.281936   3.756960   0.000000
    39  H    6.510250   4.830865   1.782705   0.000000
    40  H    7.015571   5.489719   1.769006   1.769298   0.000000
    41  H    7.888666   5.707581   3.095625   2.536401   2.498623
    42  H    6.926206   4.847944   2.539702   3.095109   2.496700
    43  H    4.743388   2.672286   2.576292   2.633047   3.917750
    44  H    7.883276   5.353423   4.761912   4.734651   5.052991
    45  H    7.371674   4.890972   5.920685   5.904698   6.759969
    46  O    6.422732   5.011051   7.626017   7.623407   8.989595
    47  H    7.328415   5.796673   8.279583   8.197013   9.555415
    48  H    6.379133   5.372685   8.183646   8.223170   9.620978
    49  Ca   5.273305   3.485363   5.646868   5.629108   7.004661
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761146   0.000000
    43  H    3.804223   3.769327   0.000000
    44  H    2.928180   2.971521   4.218484   0.000000
    45  H    4.980360   5.001527   4.234191   2.563107   0.000000
    46  O    8.083293   8.089967   5.135853   6.627286   4.355247
    47  H    8.425015   8.508457   5.794797   6.732566   4.299702
    48  H    8.910681   8.879090   5.710260   7.603915   5.385359
    49  Ca   6.287982   6.307918   3.127184   5.313494   3.600161
                   46         47         48         49
    46  O    0.000000
    47  H    0.974459   0.000000
    48  H    1.052868   1.676406   0.000000
    49  Ca   2.015428   2.744940   2.651349   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.666050   -2.797046   -1.523837
      2          6           0        3.786394   -3.602774   -0.528399
      3          6           0        2.443720   -2.962595   -0.331205
      4          6           0        1.933353   -2.205398    0.710533
      5          7           0        1.447312   -2.940285   -1.317333
      6          6           0        0.397116   -2.183628   -0.871066
      7          7           0        0.662111   -1.707980    0.358638
      8          6           0        3.212099    4.041573   -1.777152
      9          6           0        2.781274    4.262835   -0.301453
     10          6           0        1.621356    3.389114    0.076913
     11          6           0        1.552439    2.201177    0.784724
     12          7           0        0.310313    3.622839   -0.362783
     13          6           0       -0.492762    2.599860    0.065986
     14          7           0        0.234160    1.705962    0.759104
     15          6           0       -3.870681   -0.015269   -3.109176
     16          6           0       -4.773018   -0.345149   -1.897774
     17          6           0       -3.986359   -0.411342   -0.617732
     18          6           0       -2.642045   -0.194536   -0.377906
     19          7           0       -4.522184   -0.729604    0.639265
     20          6           0       -3.517878   -0.698789    1.574875
     21          7           0       -2.354036   -0.375811    0.987742
     22          1           0        5.649690   -3.269627   -1.624976
     23          1           0        4.814822   -1.771320   -1.172273
     24          1           0        4.213712   -2.755611   -2.523758
     25          1           0        4.284684   -3.651776    0.445513
     26          1           0        3.677091   -4.637938   -0.880839
     27          1           0        2.392434   -2.009554    1.670112
     28          1           0        1.496365   -3.416218   -2.210219
     29          1           0       -0.507579   -2.024667   -1.434103
     30          1           0        3.496200    2.996522   -1.947867
     31          1           0        4.073585    4.673994   -2.019366
     32          1           0        2.405371    4.294300   -2.477553
     33          1           0        3.620494    4.031238    0.363371
     34          1           0        2.536637    5.321570   -0.137969
     35          1           0        2.334073    1.703619    1.339735
     36          1           0        0.006321    4.429709   -0.894607
     37          1           0       -1.553598    2.550017   -0.116856
     38          1           0       -3.379038    0.958036   -2.988809
     39          1           0       -3.100077   -0.782696   -3.253524
     40          1           0       -4.471636    0.027704   -4.023263
     41          1           0       -5.282436   -1.304105   -2.070826
     42          1           0       -5.562788    0.415104   -1.811291
     43          1           0       -1.878856    0.081269   -1.086701
     44          1           0       -5.493985   -0.948524    0.827974
     45          1           0       -3.664626   -0.908240    2.622783
     46          8           0        0.576655   -0.305025    3.407543
     47          1           0        0.340111   -0.840719    4.186419
     48          1           0        1.568708    0.042879    3.465211
     49         20           0       -0.286950   -0.212941    1.588846
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1999212      0.1581497      0.1197048
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1968.7987571042 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12685 LenP2D=   49748.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.52D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000471    0.002212    0.000848 Ang=   0.28 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.03516747     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 2.0280
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12685 LenP2D=   49748.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000136654   -0.000459833    0.000308594
      3        6          -0.002342936   -0.001795920    0.001720950
      4        6           0.000565778   -0.001650355    0.005833103
      5        7          -0.000572832    0.002108345   -0.003822116
      6        6          -0.003892440   -0.003850918    0.002048508
      7        7          -0.013779825   -0.035956949    0.033397001
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000769319    0.000781117   -0.000323052
     10        6          -0.002083326    0.003240777    0.001204249
     11        6           0.003350874    0.003366415    0.000020260
     12        7          -0.000824922   -0.003941291   -0.001604466
     13        6          -0.002972583    0.005236994    0.002368602
     14        7          -0.007928281    0.048037259    0.017066824
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000234268    0.000086375    0.000879376
     17        6           0.002109558   -0.000235440   -0.000207824
     18        6           0.000118664    0.000184544    0.001004181
     19        7          -0.002605311   -0.000054543   -0.001223396
     20        6           0.008010408    0.000236453    0.004092889
     21        7           0.051371597   -0.004282172   -0.004917113
     22        1           0.000563621    0.000204092   -0.000251216
     23        1          -0.000580290    0.001221900   -0.000144650
     24        1          -0.000507013   -0.000075165   -0.000235390
     25        1          -0.000721437   -0.000810508    0.000344297
     26        1           0.000030785    0.000542383   -0.000328488
     27        1           0.000011397   -0.000495680    0.001707119
     28        1          -0.000243152   -0.000619046    0.001155577
     29        1           0.000581977   -0.000043946    0.000148263
     30        1          -0.000330785    0.000076987    0.000338421
     31        1           0.000392144   -0.000233765   -0.000415331
     32        1          -0.000376761    0.000231907    0.000005667
     33        1          -0.000281036    0.000303800    0.000174526
     34        1           0.000166237   -0.000459412    0.000152956
     35        1          -0.002063033    0.000683436    0.004295076
     36        1           0.000073642    0.001034917    0.000914167
     37        1           0.000709281    0.000112114    0.000317293
     38        1           0.000322428    0.000370930    0.000196714
     39        1           0.000223351   -0.000327163    0.000393784
     40        1          -0.000311188   -0.000008836   -0.000220258
     41        1          -0.000084320    0.000190667   -0.000202479
     42        1          -0.000146416   -0.000240700   -0.000160692
     43        1           0.000610797    0.000451967    0.001404026
     44        1           0.001160314   -0.000133373    0.000028649
     45        1           0.001364324   -0.000126059   -0.000615068
     46        8          -0.103376220    0.003626926   -0.044274523
     47        1          -0.008892059    0.002825717   -0.009005909
     48        1           0.047846493   -0.017451638   -0.022735229
     49       20           0.034710879   -0.000199314    0.007541572
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.103376220 RMS     0.013166881

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.100213683 RMS     0.009672486
 Search for a local minimum.
 Step number   2 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -5.96D-02 DEPred=-6.58D-02 R= 9.07D-01
 TightC=F SS=  1.41D+00  RLast= 3.02D-01 DXNew= 5.0454D-01 9.0668D-01
 Trust test= 9.07D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.600 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 1 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 2 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 3 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 4 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 5 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 6 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 7 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 8 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry= 9 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08486165 RMS(Int)=  0.01220288
 Iteration  2 RMS(Cart)=  0.02599901 RMS(Int)=  0.00007973
 Iteration  3 RMS(Cart)=  0.00009083 RMS(Int)=  0.00007404
 New curvilinear step failed, DQL= 5.00D-07 SP=-1.82D-02.
 ITry=10 IFail=1 DXMaxC= 7.00D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02182720 RMS(Int)=  0.02894841 XScale=  4.99865468
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02181918 RMS(Int)=  0.02170610 XScale=  2.49871165
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02178721 RMS(Int)=  0.01446332 XScale=  1.66549710
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02170879 RMS(Int)=  0.00722574 XScale=  1.24903180
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02150227 RMS(Int)=  0.00029909 XScale=  0.99943031
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00085614 RMS(Int)=  0.00007277 XScale=  0.99991172
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000708 RMS(Int)=  0.00007243 XScale=  0.99992860
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000453 RMS(Int)=  0.00000655 XScale=  5.06535404
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523  -0.00116   0.00000   0.00000   0.00004  -6.39518
    Y1       -5.00424  -0.00016   0.00000   0.00000   0.00006  -5.00419
    Z1        5.81251  -0.00111   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00086   0.00000   0.00000   0.00002  -3.86640
    Y8        7.95290   0.00211   0.00000   0.00000  -0.00006   7.95285
    Z8        5.10348  -0.00079   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00073   0.00000   0.00000  -0.00006   9.87679
   Y15        0.52825  -0.00025   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00028   0.00000   0.00000   0.00000   4.60240
    R1        2.93601   0.00091   0.00163   0.00000   0.00160   2.93761
    R2        2.07105  -0.00064  -0.00156   0.00000  -0.00157   2.06948
    R3        2.06823   0.00130   0.00291   0.00000   0.00291   2.07114
    R4        2.07540  -0.00050  -0.00111   0.00000  -0.00111   2.07429
    R5        2.83553   0.00011  -0.00150   0.00000  -0.00144   2.83409
    R6        2.06940   0.00029   0.00073   0.00000   0.00073   2.07013
    R7        2.07674  -0.00060  -0.00127   0.00000  -0.00127   2.07547
    R8        2.61783   0.00076   0.00234   0.00000   0.00233   2.62016
    R9        2.64951  -0.00316  -0.00897   0.00000  -0.00898   2.64053
   R10        2.66399   0.00461   0.00970   0.00000   0.00975   2.67373
   R11        2.04397  -0.00138  -0.00324   0.00000  -0.00324   2.04072
   R12        2.58734  -0.00124  -0.00181   0.00000  -0.00177   2.58557
   R13        1.91429   0.00125   0.00249   0.00000   0.00248   1.91677
   R14        2.54141   0.00205   0.00313   0.00000   0.00317   2.54458
   R15        2.03596   0.00058   0.00081   0.00000   0.00081   2.03677
   R16        4.07466   0.06293   0.25656   0.00000   0.25664   4.33130
   R17        2.93502   0.00091   0.00188   0.00000   0.00186   2.93687
   R18        2.07181   0.00008   0.00026   0.00000   0.00026   2.07206
   R19        2.07077  -0.00058  -0.00143   0.00000  -0.00144   2.06933
   R20        2.07461  -0.00026  -0.00056   0.00000  -0.00056   2.07405
   R21        2.83582  -0.00029  -0.00195   0.00000  -0.00190   2.83392
   R22        2.07002   0.00011   0.00032   0.00000   0.00032   2.07034
   R23        2.07655  -0.00045  -0.00090   0.00000  -0.00090   2.07564
   R24        2.61639  -0.00032  -0.00033   0.00000  -0.00028   2.61611
   R25        2.65020  -0.00210  -0.00636   0.00000  -0.00640   2.64379
   R26        2.66160   0.00471   0.00970   0.00000   0.00978   2.67138
   R27        2.04104   0.00004   0.00031   0.00000   0.00031   2.04134
   R28        2.58779  -0.00066  -0.00028   0.00000  -0.00030   2.58749
   R29        1.91440   0.00125   0.00244   0.00000   0.00244   1.91684
   R30        2.54088   0.00350   0.00552   0.00000   0.00555   2.54643
   R31        2.03643   0.00068   0.00105   0.00000   0.00105   2.03747
   R32        4.07157   0.06291   0.25617   0.00000   0.25625   4.32782
   R33        2.92177   0.00034   0.00170   0.00000   0.00166   2.92342
   R34        2.07313   0.00016   0.00043   0.00000   0.00043   2.07355
   R35        2.07320   0.00021   0.00052   0.00000   0.00052   2.07372
   R36        2.06884  -0.00038  -0.00095   0.00000  -0.00096   2.06788
   R37        2.84196   0.00010  -0.00216   0.00000  -0.00212   2.83984
   R38        2.07788  -0.00022  -0.00047   0.00000  -0.00047   2.07741
   R39        2.07801  -0.00022  -0.00046   0.00000  -0.00046   2.07755
   R40        2.61282   0.00042  -0.00173   0.00000  -0.00162   2.61119
   R41        2.65131  -0.00088  -0.00238   0.00000  -0.00244   2.64887
   R42        2.65962   0.00380   0.00511   0.00000   0.00522   2.66484
   R43        2.03610   0.00092   0.00171   0.00000   0.00171   2.03781
   R44        2.59447  -0.00123   0.00022   0.00000   0.00015   2.59462
   R45        1.91594   0.00105   0.00215   0.00000   0.00215   1.91809
   R46        2.53785   0.00574   0.01020   0.00000   0.01022   2.54806
   R47        2.03838   0.00049   0.00121   0.00000   0.00121   2.03959
   R48        4.07966   0.06171   0.24906   0.00000   0.24915   4.32881
   R49        1.84146   0.00520   0.00997   0.00000   0.00996   1.85142
   R50        1.98963  -0.05393  -0.10254   0.00000  -0.10262   1.88701
   R51        3.80861   0.10021   0.38099   0.00000   0.38101   4.18962
    A1        1.92161  -0.00032  -0.00140   0.00000  -0.00140   1.92021
    A2        1.93605   0.00052   0.00192   0.00000   0.00192   1.93797
    A3        1.94949   0.00024   0.00081   0.00000   0.00081   1.95030
    A4        1.88785  -0.00017  -0.00054   0.00000  -0.00054   1.88731
    A5        1.87749  -0.00009  -0.00031   0.00000  -0.00031   1.87718
    A6        1.88924  -0.00020  -0.00059   0.00000  -0.00058   1.88865
    A7        1.94935  -0.00257  -0.01084   0.00000  -0.01066   1.93869
    A8        1.91281   0.00031   0.00209   0.00000   0.00206   1.91487
    A9        1.91700   0.00095   0.00324   0.00000   0.00318   1.92018
   A10        1.88534   0.00158   0.00578   0.00000   0.00573   1.89107
   A11        1.93373   0.00042   0.00196   0.00000   0.00190   1.93563
   A12        1.86327  -0.00058  -0.00175   0.00000  -0.00174   1.86153
   A13        2.29388   0.00310   0.00955   0.00000   0.00956   2.30343
   A14        2.15350  -0.00116  -0.00354   0.00000  -0.00345   2.15005
   A15        1.83215  -0.00199  -0.00630   0.00000  -0.00639   1.82576
   A16        1.91493   0.00336   0.01186   0.00000   0.01189   1.92681
   A17        2.22654  -0.00275  -0.00978   0.00000  -0.00983   2.21671
   A18        2.14160  -0.00058  -0.00191   0.00000  -0.00195   2.13965
   A19        1.90145   0.00176   0.00230   0.00000   0.00228   1.90372
   A20        2.18714  -0.00132  -0.00310   0.00000  -0.00310   2.18405
   A21        2.19455  -0.00043   0.00085   0.00000   0.00085   2.19540
   A22        1.92022   0.00284   0.01085   0.00000   0.01088   1.93110
   A23        2.15951  -0.00145  -0.00566   0.00000  -0.00568   2.15383
   A24        2.20325  -0.00137  -0.00511   0.00000  -0.00513   2.19812
   A25        1.85578  -0.00599  -0.01887   0.00000  -0.01886   1.83692
   A26        2.09341   0.00619   0.01750   0.00000   0.01740   2.11081
   A27        2.31881  -0.00046   0.00013   0.00000   0.00019   2.31901
   A28        1.93438   0.00059   0.00220   0.00000   0.00220   1.93658
   A29        1.92397  -0.00053  -0.00210   0.00000  -0.00210   1.92186
   A30        1.94931   0.00016   0.00062   0.00000   0.00062   1.94993
   A31        1.88808  -0.00014  -0.00051   0.00000  -0.00051   1.88757
   A32        1.88653  -0.00007  -0.00011   0.00000  -0.00011   1.88642
   A33        1.87950  -0.00003  -0.00017   0.00000  -0.00017   1.87934
   A34        1.95091  -0.00273  -0.01037   0.00000  -0.01024   1.94066
   A35        1.91136   0.00008   0.00049   0.00000   0.00048   1.91184
   A36        1.91811   0.00125   0.00454   0.00000   0.00449   1.92260
   A37        1.89236   0.00124   0.00422   0.00000   0.00417   1.89652
   A38        1.92984   0.00063   0.00237   0.00000   0.00234   1.93218
   A39        1.85873  -0.00035  -0.00079   0.00000  -0.00078   1.85795
   A40        2.30087  -0.00002   0.00180   0.00000   0.00185   2.30272
   A41        2.14897   0.00141   0.00359   0.00000   0.00358   2.15255
   A42        1.83045  -0.00148  -0.00579   0.00000  -0.00585   1.82460
   A43        1.91661   0.00336   0.01195   0.00000   0.01193   1.92854
   A44        2.24201  -0.00498  -0.01592   0.00000  -0.01604   2.22597
   A45        2.12319   0.00179   0.00493   0.00000   0.00485   2.12804
   A46        1.90241   0.00160   0.00263   0.00000   0.00260   1.90501
   A47        2.18689  -0.00126  -0.00332   0.00000  -0.00332   2.18357
   A48        2.19368  -0.00032   0.00083   0.00000   0.00083   2.19451
   A49        1.91877   0.00208   0.00834   0.00000   0.00838   1.92715
   A50        2.16365  -0.00130  -0.00500   0.00000  -0.00504   2.15861
   A51        2.20052  -0.00076  -0.00320   0.00000  -0.00323   2.19729
   A52        1.85630  -0.00560  -0.01728   0.00000  -0.01725   1.83905
   A53        2.13236   0.00196   0.00641   0.00000   0.00645   2.13881
   A54        2.29143   0.00347   0.01011   0.00000   0.00998   2.30141
   A55        1.94429   0.00016   0.00074   0.00000   0.00074   1.94503
   A56        1.94311   0.00021   0.00087   0.00000   0.00087   1.94398
   A57        1.92006  -0.00012  -0.00062   0.00000  -0.00062   1.91943
   A58        1.89680   0.00015   0.00052   0.00000   0.00052   1.89732
   A59        1.87841  -0.00021  -0.00079   0.00000  -0.00079   1.87762
   A60        1.87881  -0.00022  -0.00082   0.00000  -0.00083   1.87799
   A61        1.95088  -0.00016  -0.00683   0.00000  -0.00671   1.94417
   A62        1.91043   0.00028   0.00264   0.00000   0.00261   1.91304
   A63        1.91056   0.00011   0.00240   0.00000   0.00236   1.91292
   A64        1.91549  -0.00004   0.00156   0.00000   0.00153   1.91701
   A65        1.91683  -0.00010   0.00129   0.00000   0.00126   1.91809
   A66        1.85729  -0.00008  -0.00073   0.00000  -0.00072   1.85658
   A67        2.27747  -0.00120  -0.00825   0.00000  -0.00807   2.26940
   A68        2.18069   0.00116   0.00903   0.00000   0.00888   2.18957
   A69        1.82502   0.00004  -0.00078   0.00000  -0.00081   1.82421
   A70        1.92525   0.00198   0.00859   0.00000   0.00857   1.93382
   A71        2.23283  -0.00231  -0.00821   0.00000  -0.00821   2.22462
   A72        2.12509   0.00033  -0.00038   0.00000  -0.00037   2.12472
   A73        1.90296   0.00061  -0.00153   0.00000  -0.00154   1.90141
   A74        2.19174  -0.00080  -0.00124   0.00000  -0.00124   2.19050
   A75        2.18849   0.00019   0.00278   0.00000   0.00278   2.19127
   A76        1.91920   0.00195   0.00705   0.00000   0.00710   1.92631
   A77        2.16296  -0.00241  -0.00811   0.00000  -0.00814   2.15482
   A78        2.20102   0.00046   0.00106   0.00000   0.00103   2.20205
   A79        1.85235  -0.00458  -0.01332   0.00000  -0.01333   1.83902
   A80        2.04473  -0.00730  -0.01980   0.00000  -0.01957   2.02517
   A81        2.38356   0.01191   0.03319   0.00000   0.03296   2.41652
   A82        1.94614  -0.01606  -0.05409   0.00000  -0.05442   1.89172
   A83        2.26839   0.00637   0.02629   0.00000   0.02593   2.29431
   A84        2.02425   0.01197   0.03694   0.00000   0.03661   2.06086
   A85        1.86643  -0.00591  -0.01813   0.00000  -0.01793   1.84850
   A86        1.78265   0.00090  -0.00069   0.00000  -0.00068   1.78197
   A87        1.86980   0.00154   0.00632   0.00000   0.00622   1.87602
   A88        1.76353   0.00040   0.00041   0.00000   0.00037   1.76390
   A89        1.85935   0.00195   0.00499   0.00000   0.00496   1.86431
   A90        2.28908  -0.00071   0.00106   0.00000   0.00100   2.29008
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    D2        1.02284  -0.00013  -0.00006   0.00000  -0.00007   1.02277
    D3       -1.01896  -0.00017  -0.00104   0.00000  -0.00103  -1.01999
    D4        1.02243   0.00050   0.00200   0.00000   0.00201   1.02443
    D5       -1.06622  -0.00005   0.00029   0.00000   0.00028  -1.06595
    D6       -3.10802  -0.00008  -0.00070   0.00000  -0.00069  -3.10871
    D7       -1.08695   0.00023   0.00086   0.00000   0.00087  -1.08608
    D8        3.10758  -0.00031  -0.00085   0.00000  -0.00087   3.10672
    D9        1.06579  -0.00034  -0.00183   0.00000  -0.00183   1.06396
   D10       -1.80605   0.00045   0.00175   0.00000   0.00174  -1.80430
   D11        1.22923  -0.00035  -0.00272   0.00000  -0.00269   1.22654
   D12        0.29873   0.00029   0.00149   0.00000   0.00147   0.30020
   D13       -2.94918  -0.00051  -0.00298   0.00000  -0.00296  -2.95214
   D14        2.33392   0.00075   0.00386   0.00000   0.00382   2.33774
   D15       -0.91399  -0.00005  -0.00062   0.00000  -0.00061  -0.91460
   D16        3.02991  -0.00190  -0.01125   0.00000  -0.01121   3.01870
   D17       -0.12775   0.00003  -0.00070   0.00000  -0.00074  -0.12849
   D18       -0.01983  -0.00118  -0.00733   0.00000  -0.00733  -0.02716
   D19        3.10569   0.00075   0.00322   0.00000   0.00314   3.10883
   D20       -3.04843   0.00112   0.00757   0.00000   0.00740  -3.04103
   D21        0.10327   0.00040   0.00285   0.00000   0.00279   0.10606
   D22        0.01071   0.00077   0.00492   0.00000   0.00484   0.01555
   D23       -3.12078   0.00005   0.00020   0.00000   0.00023  -3.12055
   D24        0.02181   0.00110   0.00689   0.00000   0.00685   0.02866
   D25       -2.95658   0.00272   0.01396   0.00000   0.01392  -2.94267
   D26       -3.10465  -0.00069  -0.00292   0.00000  -0.00297  -3.10762
   D27        0.20015   0.00093   0.00415   0.00000   0.00409   0.20423
   D28        0.00268  -0.00008  -0.00072   0.00000  -0.00067   0.00201
   D29       -3.11857  -0.00074  -0.00467   0.00000  -0.00457  -3.12315
   D30        3.13412   0.00064   0.00399   0.00000   0.00394   3.13806
   D31        0.01286  -0.00002   0.00003   0.00000   0.00004   0.01290
   D32       -0.01476  -0.00058  -0.00363   0.00000  -0.00360  -0.01836
   D33        2.93357  -0.00173  -0.01013   0.00000  -0.00995   2.92362
   D34        3.10587   0.00010   0.00045   0.00000   0.00042   3.10628
   D35       -0.22899  -0.00105  -0.00606   0.00000  -0.00593  -0.23492
   D36        1.62735  -0.00297  -0.01339   0.00000  -0.01342   1.61394
   D37       -2.81132  -0.00401  -0.01886   0.00000  -0.01873  -2.83005
   D38       -0.36060  -0.00314  -0.01356   0.00000  -0.01350  -0.37411
   D39       -1.29989  -0.00054  -0.00284   0.00000  -0.00282  -1.30271
   D40        0.54462  -0.00158  -0.00830   0.00000  -0.00813   0.53649
   D41        2.99534  -0.00071  -0.00300   0.00000  -0.00291   2.99243
   D42       -1.02926  -0.00021  -0.00077   0.00000  -0.00079  -1.03005
   D43        1.06822  -0.00036  -0.00182   0.00000  -0.00181   1.06641
   D44        3.10431  -0.00002   0.00013   0.00000   0.00013   3.10443
   D45       -3.11907  -0.00007  -0.00019   0.00000  -0.00020  -3.11927
   D46       -1.02159  -0.00022  -0.00124   0.00000  -0.00122  -1.02281
   D47        1.01450   0.00012   0.00071   0.00000   0.00072   1.01521
   D48        1.07540   0.00022   0.00102   0.00000   0.00101   1.07640
   D49       -3.11031   0.00007  -0.00003   0.00000  -0.00001  -3.11033
   D50       -1.07423   0.00041   0.00192   0.00000   0.00193  -1.07230
   D51        1.75960  -0.00147  -0.00681   0.00000  -0.00675   1.75285
   D52       -1.28721  -0.00012   0.00019   0.00000   0.00018  -1.28703
   D53       -0.34897  -0.00067  -0.00373   0.00000  -0.00368  -0.35266
   D54        2.88741   0.00067   0.00327   0.00000   0.00325   2.89065
   D55       -2.38063  -0.00133  -0.00656   0.00000  -0.00651  -2.38714
   D56        0.85575   0.00002   0.00044   0.00000   0.00042   0.85617
   D57       -3.04165   0.00230   0.01324   0.00000   0.01317  -3.02848
   D58        0.15625  -0.00135  -0.00546   0.00000  -0.00529   0.15096
   D59        0.01785   0.00124   0.00749   0.00000   0.00751   0.02536
   D60       -3.06745  -0.00241  -0.01121   0.00000  -0.01094  -3.07839
   D61        3.06075  -0.00186  -0.01032   0.00000  -0.01016   3.05059
   D62       -0.10194  -0.00066  -0.00379   0.00000  -0.00374  -0.10568
   D63       -0.00782  -0.00085  -0.00515   0.00000  -0.00507  -0.01289
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   D65       -0.02146  -0.00111  -0.00696   0.00000  -0.00696  -0.02843
   D66        3.04451  -0.00308  -0.01613   0.00000  -0.01602   3.02850
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   D69       -0.00548   0.00016   0.00092   0.00000   0.00085  -0.00463
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   D71       -3.12587  -0.00103  -0.00557   0.00000  -0.00555  -3.13143
   D72       -0.00696   0.00016   0.00052   0.00000   0.00052  -0.00644
   D73        0.01624   0.00053   0.00352   0.00000   0.00352   0.01976
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   D78       -3.03209   0.00406   0.02012   0.00000   0.02004  -3.01205
   D79        0.82105   0.00340   0.01534   0.00000   0.01533   0.83638
   D80        1.87101   0.00049   0.00116   0.00000   0.00115   1.87216
   D81        0.01289   0.00109   0.00711   0.00000   0.00694   0.01983
   D82       -2.41716   0.00043   0.00234   0.00000   0.00224  -2.41492
   D83       -1.05810  -0.00016  -0.00070   0.00000  -0.00070  -1.05880
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   D85        1.06964  -0.00032  -0.00195   0.00000  -0.00195   1.06769
   D86        1.06226   0.00029   0.00109   0.00000   0.00110   1.06336
   D87       -1.06369   0.00025   0.00183   0.00000   0.00182  -1.06187
   D88       -3.09318   0.00013  -0.00016   0.00000  -0.00015  -3.09333
   D89       -3.13963   0.00007   0.00021   0.00000   0.00021  -3.13942
   D90        1.01760   0.00004   0.00095   0.00000   0.00094   1.01854
   D91       -1.01189  -0.00008  -0.00104   0.00000  -0.00103  -1.01293
   D92        0.03248  -0.00011  -0.00024   0.00000  -0.00024   0.03224
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   D95       -0.98378  -0.00005  -0.00074   0.00000  -0.00073  -0.98451
   D96       -2.09165  -0.00008   0.00040   0.00000   0.00039  -2.09126
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   D98       -3.13786  -0.00013   0.00009   0.00000   0.00009  -3.13776
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   D109      -0.07236   0.00058   0.00116   0.00000   0.00116  -0.07121
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   D112       3.14035  -0.00002  -0.00029   0.00000  -0.00028   3.14006
   D113       0.00020   0.00005   0.00009   0.00000   0.00008   0.00029
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   D116       3.14118   0.00008   0.00043   0.00000   0.00043  -3.14157
   D117       0.08228   0.00020   0.00106   0.00000   0.00105   0.08333
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   D119       0.92395  -0.00331  -0.01022   0.00000  -0.01009   0.91386
   D120       3.08389  -0.00037  -0.00109   0.00000  -0.00107   3.08282
   D121       2.05257   0.00268   0.00902   0.00000   0.00889   2.06146
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   D124      -1.56053  -0.00495  -0.01706   0.00000  -0.01703  -1.57757
   D125       2.72993   0.00018  -0.00159   0.00000  -0.00172   2.72820
   D126       0.60663  -0.00219  -0.00920   0.00000  -0.00925   0.59739
   D127       1.23459   0.00083   0.00621   0.00000   0.00630   1.24089
   D128      -0.75813   0.00596   0.02167   0.00000   0.02161  -0.73652
   D129      -2.88143   0.00359   0.01407   0.00000   0.01409  -2.86734
         Item               Value     Threshold  Converged?
 Maximum Force            0.100214     0.000450     NO 
 RMS     Force            0.009831     0.000300     NO 
 Maximum Displacement     0.700055     0.001800     NO 
 RMS     Displacement     0.108356     0.001200     NO 
 Predicted change in Energy=-4.691180D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384186   -2.648101    3.075847
      2          6           0       -2.789153   -3.526278    1.939510
      3          6           0       -1.544476   -2.908135    1.375697
      4          6           0       -1.305326   -2.210864    0.201355
      5          7           0       -0.339358   -2.837165    2.079351
      6          6           0        0.561232   -2.108430    1.351396
      7          7           0        0.009827   -1.689104    0.196725
      8          6           0       -2.046009    4.208465    2.700646
      9          6           0       -2.006191    4.426272    1.162372
     10          6           0       -0.947513    3.578821    0.522087
     11          6           0       -1.012873    2.377722   -0.163198
     12          7           0        0.420969    3.851313    0.623609
     13          6           0        1.125968    2.836588    0.033584
     14          7           0        0.286359    1.900030   -0.449846
     15          6           0        5.226572    0.279538    2.435486
     16          6           0        5.896719   -0.088470    1.090602
     17          6           0        4.881023   -0.226156   -0.008374
     18          6           0        3.511805   -0.042230    0.018806
     19          7           0        5.160617   -0.589118   -1.333104
     20          6           0        3.987146   -0.614316   -2.045492
     21          7           0        2.948565   -0.285553   -1.250894
     22          1           0       -4.306878   -3.100072    3.454864
     23          1           0       -3.621613   -1.641850    2.712106
     24          1           0       -2.690757   -2.552501    3.921359
     25          1           0       -3.520378   -3.628751    1.130281
     26          1           0       -2.588914   -4.539491    2.313071
     27          1           0       -1.991490   -2.066042   -0.619864
     28          1           0       -0.164779   -3.264220    2.982664
     29          1           0        1.573190   -1.923594    1.673048
     30          1           0       -2.245163    3.157794    2.942956
     31          1           0       -2.839036    4.817668    3.146843
     32          1           0       -1.098892    4.494113    3.176010
     33          1           0       -2.977009    4.160952    0.729461
     34          1           0       -1.843831    5.488437    0.934580
     35          1           0       -1.899202    1.853925   -0.490243
     36          1           0        0.820820    4.677870    1.054687
     37          1           0        2.201651    2.818521   -0.037573
     38          1           0        4.694869    1.237144    2.369915
     39          1           0        4.518094   -0.495305    2.754690
     40          1           0        5.985926    0.375992    3.217480
     41          1           0        6.455618   -1.028543    1.201950
     42          1           0        6.634925    0.681211    0.823571
     43          1           0        2.906226    0.252658    0.860931
     44          1           0        6.081296   -0.799914   -1.704802
     45          1           0        3.932387   -0.867132   -3.093338
     46          8           0       -0.714093   -0.347231   -3.104499
     47          1           0       -0.669988   -0.899197   -3.912745
     48          1           0       -1.653155   -0.026536   -2.992930
     49         20           0        0.664946   -0.158769   -1.378797
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554516   0.000000
     3  C    2.518464   1.499736   0.000000
     4  C    3.574289   2.636900   1.386527   0.000000
     5  N    3.209319   2.548711   1.397310   2.202775   0.000000
     6  C    4.339504   3.685275   2.252582   2.194796   1.368224
     7  N    4.552840   3.774494   2.300407   1.414879   2.232545
     8  C    6.995998   7.807550   7.256240   6.928408   7.275958
     9  C    7.457011   8.028700   7.352021   6.742873   7.508442
    10  C    7.157766   7.475504   6.570054   5.809591   6.630219
    11  C    6.432219   6.514121   5.530921   4.612326   5.716441
    12  N    7.920547   8.152628   7.079460   6.317308   6.887164
    13  C    7.725197   7.710175   6.475676   5.605007   6.206756
    14  N    6.825607   6.679268   5.459214   4.456116   5.406420
    15  C    9.117362   8.887186   7.558538   7.338878   6.389073
    16  C    9.829960   9.379955   7.962612   7.560739   6.886336
    17  C    9.148329   8.574186   7.098993   6.500305   6.199060
    18  C    7.980649   7.451830   5.968295   5.285930   5.185458
    19  N    9.833205   9.084919   7.594321   6.840544   6.851882
    20  C    9.203311   8.383197   6.896737   5.967206   6.377619
    21  N    8.025339   7.321365   5.827893   4.889933   5.330262
    22  H    1.095122   2.186650   3.462751   4.515011   4.207418
    23  H    1.096001   2.200219   2.775602   3.463067   3.549979
    24  H    1.097667   2.210349   2.814397   3.984289   3.000517
    25  H    2.182992   1.095465   2.117476   2.789222   3.412657
    26  H    2.188982   1.098291   2.151940   3.395504   2.830731
    27  H    3.992076   3.052695   2.211606   1.079905   3.257288
    28  H    3.279156   2.836227   2.147721   3.185292   1.014312
    29  H    5.202724   4.655066   3.282923   3.245652   2.158132
    30  H    5.918061   6.780830   6.304186   6.100996   6.349602
    31  H    7.485983   8.430990   8.031244   7.773572   8.123079
    32  H    7.499588   8.289306   7.631052   7.338113   7.451657
    33  H    7.213496   7.784152   7.241668   6.608589   7.599543
    34  H    8.553419   9.119683   8.413479   7.752860   8.537541
    35  H    5.932150   5.970117   5.126868   4.165753   5.571557
    36  H    8.685448   9.006823   7.952682   7.259706   7.672790
    37  H    8.413020   8.311044   6.987516   6.136015   6.551708
    38  H    8.992475   8.881781   7.556536   7.252155   6.482891
    39  H    8.196567   7.952809   6.669192   6.585961   5.434633
    40  H    9.847040   9.688288   8.419300   8.303685   7.185328
    41  H   10.146734   9.604607   8.219767   7.913996   7.086089
    42  H   10.795354  10.380826   8.949350   8.473420   7.911801
    43  H    7.272519   6.919612   5.483096   4.923530   4.643853
    44  H   10.764096   9.969902   8.490375   7.757990   7.726255
    45  H    9.734626   8.807935   7.357580   6.332002   6.991820
    46  O    7.114779   6.313023   5.226846   3.840750   5.763029
    47  H    7.698438   6.755835   5.724349   4.364624   6.306365
    48  H    6.833676   6.153670   5.234531   3.885322   5.945900
    49  Ca   6.514299   5.855090   4.475242   3.254219   4.487897
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346532   0.000000
     8  C    6.965726   6.728848   0.000000
     9  C    7.023512   6.511116   1.554127   0.000000
    10  C    5.942128   5.364083   2.519774   1.499646   0.000000
    11  C    4.989726   4.208864   3.552547   2.634459   1.384386
    12  N    6.005654   5.572028   3.244629   2.551852   1.399036
    13  C    5.148666   4.664148   4.365398   3.689401   2.255852
    14  N    4.403156   3.657377   4.549110   3.773186   2.299006
    15  C    5.351919   6.008496   8.270260   8.433806   7.257112
    16  C    5.711014   6.165756   9.172940   9.101870   7.785611
    17  C    4.904337   5.090268   8.659586   8.393418   6.980765
    18  C    3.840685   3.873977   7.493328   7.191908   5.766352
    19  N    5.537977   5.484613   9.551094   9.096411   7.623825
    20  C    5.050556   4.690604   9.065539   8.462742   6.966040
    21  N    3.974186   3.563950   7.794654   7.250846   5.766825
    22  H    5.395037   5.589298   7.687333   8.197227   8.030823
    23  H    4.423282   4.417775   6.058783   6.467873   6.261182
    24  H    4.168613   4.680973   6.900472   7.535510   7.224061
    25  H    4.361171   4.134744   8.127839   8.196169   7.677150
    26  H    4.093690   4.399669   8.773352   9.058068   8.474008
    27  H    3.225531   2.194122   7.099169   6.732513   5.853069
    28  H    2.126965   3.205142   7.711004   8.114674   7.313981
    29  H    1.077814   2.163012   7.194214   7.307090   6.160781
    30  H    6.175923   6.009924   1.096488   2.199232   2.778806
    31  H    7.921887   7.691379   1.095040   2.187452   3.464383
    32  H    7.048319   6.952523   1.097541   2.209645   2.811402
    33  H    7.225725   6.590004   2.180501   1.095579   2.121493
    34  H    7.979377   7.449670   2.190478   1.098383   2.149459
    35  H    5.014541   4.082814   3.968272   3.059339   2.214902
    36  H    6.797741   6.475505   3.338896   2.840226   2.149086
    37  H    5.375411   5.017735   5.241412   4.661616   3.287629
    38  H    5.414536   5.935933   7.374115   7.518837   6.382350
    39  H    4.497573   5.319098   8.075631   8.326085   7.173275
    40  H    6.251553   7.007377   8.914424   9.192506   8.099125
    41  H    5.994354   6.557060  10.097029  10.067710   8.746220
    42  H    6.704509   7.064224   9.556335   9.423861   8.122832
    43  H    3.363671   3.549751   6.599817   6.453043   5.101909
    44  H    6.443887   6.424111  10.514035  10.046948   8.575344
    45  H    5.714995   5.185231   9.750546   9.022079   7.526700
    46  O    4.958153   3.636312   7.498538   6.531619   5.349813
    47  H    5.539795   4.239557   8.468682   7.476823   6.308518
    48  H    5.301977   3.962769   7.106783   6.100711   5.084474
    49  Ca   3.356469   2.292024   6.562306   5.883461   4.492545
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.201463   0.000000
    13  C    2.196343   1.369241   0.000000
    14  N    1.413634   2.231128   1.347511   0.000000
    15  C    7.077161   6.255741   5.396535   5.946161   0.000000
    16  C    7.442888   6.761939   5.695026   6.148435   1.547010
    17  C    6.445322   6.075957   4.845885   5.081979   2.519441
    18  C    5.134395   5.007868   3.738988   3.794142   2.980654
    19  N    6.948583   6.783099   5.466415   5.543862   3.867968
    20  C    6.123358   6.307421   4.941420   4.750142   4.734376
    21  N    4.895826   5.197708   3.836601   3.536354   4.370130
    22  H    7.344867   8.870755   8.744421   7.832344  10.166000
    23  H    5.588369   7.132961   7.054815   6.149399   9.058622
    24  H    6.618610   7.846454   7.663189   6.913442   8.538873
    25  H    6.636143   8.470082   8.036908   6.896047   9.668889
    26  H    7.514230   9.072997   8.567553   7.574189   9.182584
    27  H    4.573104   6.510091   5.846480   4.576815   8.181523
    28  H    6.515154   7.519246   6.898041   6.217325   6.474897
    29  H    5.344235   5.981513   5.054423   4.558807   4.333855
    30  H    3.431507   3.601194   4.464543   4.416070   8.023011
    31  H    4.499398   4.234169   5.416486   5.587207   9.281955
    32  H    3.954341   3.039394   4.191924   4.668513   7.636918
    33  H    2.799031   3.413698   4.367219   4.141510   9.234426
    34  H    3.401787   2.811796   4.082133   4.396704   8.909318
    35  H    1.080232   3.257825   3.223612   2.186421   7.862267
    36  H    3.183764   1.014349   2.127460   3.204007   6.376722
    37  H    3.247037   2.162094   1.078185   2.163778   4.659678
    38  H    6.347905   5.305628   4.555625   5.274981   1.097277
    39  H    6.881857   6.342006   5.478362   5.823595   1.097367
    40  H    8.026151   7.055124   6.309590   6.946728   1.094275
    41  H    8.321336   7.782318   6.686515   7.026004   2.177898
    42  H    7.895612   6.978738   5.968110   6.588733   2.177859
    43  H    4.574284   4.379857   3.245076   3.360904   2.804274
    44  H    7.924718   7.687310   6.387599   6.515053   4.363228
    45  H    6.600788   6.957692   5.600997   5.285713   5.792897
    46  O    4.020683   5.728432   4.834262   3.619154   8.147132
    47  H    4.991480   6.658532   5.723203   4.554333   8.744076
    48  H    3.767997   5.693774   5.008072   3.733718   8.768809
    49  Ca   3.275141   4.488866   3.343580   2.290182   5.962323
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.502779   0.000000
    18  C    2.615091   1.381783   0.000000
    19  N    2.582023   1.401721   2.201211   0.000000
    20  C    3.709187   2.258214   2.194210   1.373014   0.000000
    21  N    3.770021   2.298212   1.410172   2.234297   1.348377
    22  H   10.898297  10.230882   9.071312  10.902431  10.257862
    23  H    9.779618   9.038807   7.790912   9.726230   9.032374
    24  H    9.371733   8.842315   7.746170   9.649265   9.162656
    25  H   10.060660   9.135520   7.971832   9.521938   8.691103
    26  H    9.659814   8.932745   7.918825   9.431610   8.811847
    27  H    8.310255   7.140766   5.898303   7.337756   6.315379
    28  H    7.099793   6.605775   5.716901   7.358116   7.038667
    29  H    4.732846   4.080470   3.167693   4.866971   4.622654
    30  H    8.958777   8.422826   7.206489   9.336467   8.829218
    31  H   10.227988   9.746532   8.586991  10.644140  10.152022
    32  H    8.619023   8.257156   7.197560   9.238658   8.901006
    33  H    9.845357   9.029939   7.763793   9.645637   8.888363
    34  H    9.541612   8.875213   7.753049   9.546799   8.951241
    35  H    8.188306   7.108473   5.756174   7.517974   6.569635
    36  H    6.963049   6.454830   5.531166   7.230253   6.902461
    37  H    4.834967   4.055854   3.146995   4.695305   4.359369
    38  H    2.199622   2.798600   2.926457   4.155057   4.839896
    39  H    2.198934   2.799765   2.950077   4.139045   4.830923
    40  H    2.178828   3.462590   4.065427   4.724445   5.716179
    41  H    1.099320   2.141975   3.322450   2.880385   4.100100
    42  H    1.099392   2.142807   3.305282   2.904921   4.113472
    43  H    3.018637   2.210154   1.078360   3.256480   3.219834
    44  H    2.890416   2.155857   3.185466   1.015010   2.129785
    45  H    4.687246   3.290556   3.246967   2.164317   1.079303
    46  O    7.833816   6.395777   5.263675   6.140730   4.826435
    47  H    8.295324   6.819884   5.803351   6.383311   5.025603
    48  H    8.583686   7.186299   5.978931   7.035553   5.749444
    49  Ca   5.785700   4.433724   3.173560   4.516453   3.418921
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.094346   0.000000
    23  H    7.791801   1.774172   0.000000
    24  H    7.980802   1.768982   1.777096   0.000000
    25  H    7.661213   2.510333   2.541692   3.104304   0.000000
    26  H    7.839739   2.515357   3.101938   2.558337   1.759564
    27  H    5.288902   4.799338   3.733532   4.620424   2.800457
    28  H    6.040562   4.172158   3.828183   2.787159   3.850227
    29  H    3.622744   6.255731   5.305186   4.861241   5.398758
    30  H    7.511313   6.608601   4.998449   5.810620   7.139269
    31  H    8.881402   8.058539   6.521258   7.412238   8.710497
    32  H    7.669719   8.248671   6.650517   7.262531   8.719491
    33  H    7.668484   7.868853   6.165948   7.439127   7.818912
    34  H    7.815518   9.283368   7.560497   8.619445   9.272121
    35  H    5.353205   6.775164   5.044024   6.285330   5.942562
    36  H    5.871846   9.620318   7.900704   8.533888   9.372922
    37  H    3.415451   9.465083   7.833648   8.273854   8.699012
    38  H    4.298656  10.050871   8.807360   8.444872   9.628287
    39  H    4.307217   9.227957   8.220171   7.586877   8.779192
    40  H    5.443305  10.866516   9.830152   9.184571  10.524456
    41  H    4.343719  11.189199  10.208198   9.663013  10.309545
    42  H    4.339042  11.872020  10.684557  10.345121  11.036305
    43  H    2.179741   8.366490   7.044763   6.968597   7.512597
    44  H    3.206962  11.824849  10.694129  10.567600  10.403469
    45  H    2.168119  10.758739   9.558571   9.793491   9.000511
    46  O    4.105450   7.969410   6.630431   7.624507   6.047890
    47  H    4.533866   8.506026   7.290561   8.257730   6.403694
    48  H    4.927231   7.619902   6.247520   7.434010   5.784750
    49  Ca   2.290710   7.532235   6.108159   6.714338   5.987752
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882907   0.000000
    28  H    2.819770   4.213159   0.000000
    29  H    4.957384   4.240835   2.555956   0.000000
    30  H    7.730661   6.328230   6.750692   6.481743   0.000000
    31  H    9.397562   7.892521   8.514431   8.190509   1.774666
    32  H    9.196241   7.631581   7.816757   7.112375   1.775950
    33  H    8.851901   6.447277   8.253408   7.656133   2.538007
    34  H   10.149618   7.714160   9.144555   8.195095   3.102666
    35  H    7.014987   3.923195   6.423762   5.568392   3.688715
    36  H    9.908056   7.496237   8.231968   6.672913   3.908508
    37  H    9.089300   6.463780   7.191770   5.080240   5.364029
    38  H    9.296572   8.034750   6.652363   4.496751   7.223664
    39  H    8.189019   7.498634   5.445013   3.447088   7.689098
    40  H    9.925110   9.183022   7.151046   5.210144   8.692791
    41  H    9.765496   8.703393   7.211024   4.986096   9.811224
    42  H   10.702970   9.167658   8.152552   5.755674   9.459451
    43  H    7.434377   5.617539   5.128475   2.678169   6.269884
    44  H   10.261593   8.243182   8.188932   5.744176  10.324487
    45  H    9.232705   6.530527   7.710422   5.422210   9.528850
    46  O    7.102117   3.280164   6.772306   5.526440   7.155494
    47  H    7.462895   3.735099   7.307204   6.105925   8.120405
    48  H    7.028232   3.147300   6.957412   5.981595   6.762039
    49  Ca   6.588491   3.357130   5.417990   3.640504   6.176234
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770209   0.000000
    33  H    2.508794   3.102244   0.000000
    34  H    2.516838   2.562737   1.757379   0.000000
    35  H    4.784920   4.588300   2.823424   3.904212   0.000000
    36  H    4.217962   2.866892   3.846619   2.787796   4.214261
    37  H    6.288531   4.901867   5.404533   4.943628   4.237021
    38  H    8.377559   6.695170   8.372422   7.930213   7.214062
    39  H    9.083438   7.524782   9.053113   8.921439   7.565062
    40  H    9.879951   8.194833  10.042428   9.625686   8.837802
    41  H   11.151296   9.563852  10.776296  10.555727   8.998620
    42  H   10.595462   8.937791  10.222853   9.747362   8.713937
    43  H    7.685880   6.276185   7.064311   7.069784   5.242315
    44  H   11.604656  10.168783  10.610784  10.455494   8.497433
    45  H   10.821690   9.662372   9.361366   9.485888   6.941735
    46  O    8.382771   7.939236   6.335910   7.186480   3.617168
    47  H    9.339438   8.917522   7.244138   8.104094   4.561158
    48  H    7.910085   7.668069   5.757069   6.773228   3.140082
    49  Ca   7.584474   6.745865   6.030637   6.598228   3.378656
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.560646   0.000000
    38  H    5.345716   3.809578   0.000000
    39  H    6.581914   4.913663   1.783447   0.000000
    40  H    7.061314   5.557163   1.768270   1.768577   0.000000
    41  H    8.020960   5.867926   3.098018   2.539556   2.501138
    42  H    7.059074   4.996357   2.542451   3.097480   2.499031
    43  H    4.895811   2.808449   2.538797   2.596900   3.879831
    44  H    8.080441   5.560969   4.761839   4.735341   5.061691
    45  H    7.591773   5.090892   5.903938   5.889035   6.751948
    46  O    6.701226   5.284844   7.857246   7.856704   9.240169
    47  H    7.615876   6.089720   8.533315   8.457778   9.837042
    48  H    6.680957   5.629210   8.405617   8.446252   9.853262
    49  Ca   5.416569   3.608961   5.678177   5.660894   7.051564
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760279   0.000000
    43  H    3.788926   3.753432   0.000000
    44  H    2.939659   2.982098   4.215682   0.000000
    45  H    4.984200   5.004324   4.235940   2.559368   0.000000
    46  O    8.391331   8.396160   5.402889   6.952797   4.675488
    47  H    8.772177   8.848285   6.074871   7.103852   4.674859
    48  H    9.184401   9.151986   5.976466   7.879030   5.649332
    49  Ca   6.399113   6.418461   3.195151   5.463900   3.757339
                   46         47         48         49
    46  O    0.000000
    47  H    0.979731   0.000000
    48  H    0.998564   1.604436   0.000000
    49  Ca   2.217051   2.958239   2.827808   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.702817   -2.812416   -1.559860
      2          6           0        3.855317   -3.654703   -0.565467
      3          6           0        2.506656   -3.035949   -0.347602
      4          6           0        1.984251   -2.296677    0.702649
      5          7           0        1.508427   -3.013625   -1.325106
      6          6           0        0.452823   -2.271976   -0.869371
      7          7           0        0.703909   -1.797675    0.365595
      8          6           0        3.266394    4.029804   -1.814212
      9          6           0        2.852109    4.307950   -0.342372
     10          6           0        1.675346    3.468702    0.057416
     11          6           0        1.580324    2.297120    0.788779
     12          7           0        0.370815    3.713536   -0.384802
     13          6           0       -0.449523    2.711210    0.059279
     14          7           0        0.253709    1.809104    0.771640
     15          6           0       -3.825038   -0.009042   -3.154554
     16          6           0       -4.799634   -0.334619   -1.998093
     17          6           0       -4.080831   -0.411098   -0.680589
     18          6           0       -2.747423   -0.205051   -0.382439
     19          7           0       -4.671745   -0.725769    0.550924
     20          6           0       -3.706651   -0.702557    1.527255
     21          7           0       -2.508275   -0.387997    0.995213
     22          1           0        5.693078   -3.263296   -1.683891
     23          1           0        4.837705   -1.788580   -1.192732
     24          1           0        4.235232   -2.762396   -2.551694
     25          1           0        4.368434   -3.712390    0.400673
     26          1           0        3.758936   -4.685251   -0.932787
     27          1           0        2.449043   -2.107593    1.658897
     28          1           0        1.561754   -3.479211   -2.224670
     29          1           0       -0.451753   -2.117392   -1.434640
     30          1           0        3.525734    2.973875   -1.955783
     31          1           0        4.139923    4.634216   -2.080196
     32          1           0        2.461404    4.280096   -2.517022
     33          1           0        3.690273    4.076682    0.324179
     34          1           0        2.631909    5.375412   -0.206430
     35          1           0        2.364069    1.801962    1.343273
     36          1           0        0.082146    4.515335   -0.934978
     37          1           0       -1.510057    2.677627   -0.132092
     38          1           0       -3.331859    0.959353   -3.002886
     39          1           0       -3.054879   -0.783767   -3.258810
     40          1           0       -4.372023    0.043235   -4.100869
     41          1           0       -5.308178   -1.287783   -2.201477
     42          1           0       -5.585902    0.432365   -1.951397
     43          1           0       -1.957240    0.066383   -1.064197
     44          1           0       -5.653710   -0.937292    0.696688
     45          1           0       -3.906671   -0.912498    2.566876
     46          8           0        0.593852   -0.313315    3.683325
     47          1           0        0.358279   -0.833349    4.479530
     48          1           0        1.529619    0.018670    3.789428
     49         20           0       -0.325279   -0.217255    1.668062
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1900208      0.1505125      0.1149442
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1931.5723718848 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12598 LenP2D=   49088.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.64D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.000930    0.004292    0.001681 Ang=   0.54 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.09605799     A.U. after   11 cycles
            NFock= 11  Conv=0.72D-08     -V/T= 2.0287
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12598 LenP2D=   49088.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000680122    0.000967687   -0.000137371
      3        6          -0.000728984   -0.000467549   -0.002852457
      4        6          -0.001474725    0.001133152    0.001767141
      5        7           0.002179919    0.001855676   -0.000983192
      6        6           0.002884983   -0.000537864    0.002191595
      7        7          -0.010855403   -0.018220715    0.014184665
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000697935   -0.000209273    0.000558069
     10        6          -0.001008117    0.000196837   -0.001896395
     11        6          -0.000433190   -0.001936830   -0.001090525
     12        7           0.001953399   -0.002310901   -0.000536090
     13        6           0.001647906    0.001877356    0.001266353
     14        7          -0.006700438    0.023602662    0.006719924
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000124003    0.000174054    0.001023107
     17        6           0.000598238   -0.000061290   -0.000347017
     18        6          -0.004503642    0.001273729    0.002565565
     19        7          -0.003202505    0.000192501   -0.000962981
     20        6           0.003095699   -0.000170010    0.001121399
     21        7           0.025460114   -0.003000444   -0.004131334
     22        1          -0.000008770    0.000075867    0.000088498
     23        1          -0.000225485    0.000168676   -0.000084075
     24        1          -0.000171075   -0.000098246    0.000013963
     25        1          -0.000421283   -0.000413815    0.000528342
     26        1           0.000233300    0.000282480    0.000037225
     27        1          -0.000348398    0.000254709    0.000356599
     28        1           0.000256882    0.000142629   -0.000053746
     29        1           0.000585188    0.000059615    0.000131892
     30        1          -0.000267763    0.000122185   -0.000022501
     31        1           0.000008998    0.000064339    0.000060242
     32        1          -0.000183472    0.000283250    0.000001389
     33        1          -0.000000978    0.000104554    0.000166761
     34        1           0.000339798   -0.000189826    0.000410595
     35        1          -0.000908631   -0.000176982    0.003223177
     36        1           0.000270048   -0.000187095    0.000128794
     37        1           0.000567723    0.000042542    0.000229315
     38        1           0.000385735    0.000187586    0.000050846
     39        1           0.000317671   -0.000223733    0.000141969
     40        1          -0.000012400    0.000035074    0.000084704
     41        1          -0.000102099    0.000029417    0.000043928
     42        1          -0.000129108    0.000004062    0.000025407
     43        1           0.000381480    0.000181294    0.000775248
     44        1          -0.000179476    0.000027164   -0.000079236
     45        1           0.000567761    0.000054305    0.000023428
     46        8          -0.034528806   -0.003932896   -0.011283778
     47        1           0.000214626    0.003168770   -0.001918056
     48        1           0.015339821   -0.002799420   -0.008176203
     49       20           0.010017654   -0.000774909   -0.004448725
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.034528806 RMS     0.005142231

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.028745436 RMS     0.003360365
 Search for a local minimum.
 Step number   3 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.568 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  0.94669.
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 1 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 2 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 3 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 4 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 5 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 6 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 7 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 8 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry= 9 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08253859 RMS(Int)=  0.01051400
 Iteration  2 RMS(Cart)=  0.02143102 RMS(Int)=  0.00008921
 Iteration  3 RMS(Cart)=  0.00005620 RMS(Int)=  0.00008736
 New curvilinear step failed, DQL= 1.49D-06 SP=-4.27D-03.
 ITry=10 IFail=1 DXMaxC= 6.53D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02037827 RMS(Int)=  0.02740690 XScale=  4.99855461
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02037197 RMS(Int)=  0.02054976 XScale=  2.49862009
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02034686 RMS(Int)=  0.01369186 XScale=  1.66541801
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02028534 RMS(Int)=  0.00683845 XScale=  1.24896995
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02012377 RMS(Int)=  0.00026861 XScale=  0.99940111
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00075069 RMS(Int)=  0.00008116 XScale=  0.99992116
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000566 RMS(Int)=  0.00008097 XScale=  0.99993644
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001193 RMS(Int)=  0.00001727 XScale=  5.06389067
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001192 RMS(Int)=  0.00001316 XScale=  2.53230060
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001192 RMS(Int)=  0.00000914 XScale=  1.68843437
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001192 RMS(Int)=  0.00000545 XScale=  1.26648721
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001194 RMS(Int)=  0.00000342 XScale=  1.01326455
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000061 RMS(Int)=  0.00000341 XScale=  1.01323435
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39518   0.00009   0.00004   0.00000  -0.00004  -6.39522
    Y1       -5.00419   0.00051   0.00005   0.00000  -0.00005  -5.00424
    Z1        5.81251  -0.00055   0.00000   0.00000   0.00000   5.81251
    X8       -3.86640   0.00015   0.00002   0.00000  -0.00001  -3.86641
    Y8        7.95285   0.00031  -0.00005   0.00000   0.00005   7.95290
    Z8        5.10348  -0.00048   0.00000   0.00000   0.00000   5.10348
   X15        9.87679  -0.00082  -0.00006   0.00000   0.00005   9.87684
   Y15        0.52825   0.00003   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00005   0.00000   0.00000   0.00000   4.60240
    R1        2.93761   0.00040   0.00151   0.00000   0.00149   2.93910
    R2        2.06948   0.00001  -0.00148   0.00000  -0.00149   2.06799
    R3        2.07114   0.00023   0.00276   0.00000   0.00275   2.07390
    R4        2.07429  -0.00011  -0.00106   0.00000  -0.00106   2.07323
    R5        2.83409   0.00131  -0.00136   0.00000  -0.00128   2.83281
    R6        2.07013  -0.00007   0.00069   0.00000   0.00069   2.07082
    R7        2.07547  -0.00021  -0.00121   0.00000  -0.00121   2.07426
    R8        2.62016  -0.00084   0.00221   0.00000   0.00220   2.62236
    R9        2.64053   0.00257  -0.00850   0.00000  -0.00852   2.63201
   R10        2.67373   0.00084   0.00923   0.00000   0.00929   2.68303
   R11        2.04072  -0.00002  -0.00307   0.00000  -0.00307   2.03765
   R12        2.58557  -0.00210  -0.00167   0.00000  -0.00163   2.58394
   R13        1.91677  -0.00006   0.00235   0.00000   0.00235   1.91912
   R14        2.54458   0.00126   0.00300   0.00000   0.00305   2.54763
   R15        2.03677   0.00060   0.00077   0.00000   0.00077   2.03754
   R16        4.33130   0.02357   0.24295   0.00000   0.24304   4.57433
   R17        2.93687   0.00050   0.00176   0.00000   0.00173   2.93861
   R18        2.07206  -0.00007   0.00024   0.00000   0.00024   2.07230
   R19        2.06933   0.00005  -0.00136   0.00000  -0.00137   2.06796
   R20        2.07405  -0.00008  -0.00053   0.00000  -0.00053   2.07352
   R21        2.83392   0.00130  -0.00180   0.00000  -0.00174   2.83218
   R22        2.07034  -0.00009   0.00031   0.00000   0.00031   2.07065
   R23        2.07564  -0.00022  -0.00085   0.00000  -0.00086   2.07478
   R24        2.61611  -0.00006  -0.00027   0.00000  -0.00021   2.61590
   R25        2.64379   0.00201  -0.00606   0.00000  -0.00611   2.63768
   R26        2.67138   0.00082   0.00926   0.00000   0.00935   2.68073
   R27        2.04134  -0.00014   0.00029   0.00000   0.00029   2.04163
   R28        2.58749  -0.00211  -0.00029   0.00000  -0.00031   2.58718
   R29        1.91684   0.00001   0.00231   0.00000   0.00231   1.91915
   R30        2.54643   0.00148   0.00525   0.00000   0.00529   2.55172
   R31        2.03747   0.00055   0.00099   0.00000   0.00099   2.03847
   R32        4.32782   0.02370   0.24259   0.00000   0.24268   4.57049
   R33        2.92342  -0.00038   0.00157   0.00000   0.00152   2.92495
   R34        2.07355  -0.00003   0.00040   0.00000   0.00040   2.07396
   R35        2.07372  -0.00001   0.00049   0.00000   0.00049   2.07421
   R36        2.06788   0.00006  -0.00091   0.00000  -0.00091   2.06697
   R37        2.83984   0.00184  -0.00201   0.00000  -0.00196   2.83788
   R38        2.07741  -0.00007  -0.00044   0.00000  -0.00044   2.07697
   R39        2.07755  -0.00009  -0.00044   0.00000  -0.00044   2.07711
   R40        2.61119   0.00136  -0.00154   0.00000  -0.00142   2.60978
   R41        2.64887   0.00065  -0.00231   0.00000  -0.00237   2.64650
   R42        2.66484   0.00247   0.00494   0.00000   0.00505   2.66989
   R43        2.03781   0.00044   0.00161   0.00000   0.00162   2.03942
   R44        2.59462  -0.00272   0.00015   0.00000   0.00007   2.59469
   R45        1.91809  -0.00014   0.00204   0.00000   0.00204   1.92013
   R46        2.54806  -0.00004   0.00967   0.00000   0.00969   2.55775
   R47        2.03959  -0.00006   0.00114   0.00000   0.00114   2.04073
   R48        4.32881   0.02340   0.23587   0.00000   0.23596   4.56478
   R49        1.85142  -0.00019   0.00943   0.00000   0.00943   1.86085
   R50        1.88701  -0.01624  -0.09715   0.00000  -0.09721   1.78980
   R51        4.18962   0.02875   0.36070   0.00000   0.36072   4.55034
    A1        1.92021   0.00010  -0.00132   0.00000  -0.00132   1.91889
    A2        1.93797   0.00004   0.00182   0.00000   0.00182   1.93979
    A3        1.95030   0.00008   0.00076   0.00000   0.00076   1.95106
    A4        1.88731  -0.00012  -0.00051   0.00000  -0.00051   1.88680
    A5        1.87718  -0.00014  -0.00029   0.00000  -0.00029   1.87689
    A6        1.88865   0.00003  -0.00055   0.00000  -0.00055   1.88810
    A7        1.93869   0.00118  -0.01009   0.00000  -0.00989   1.92880
    A8        1.91487  -0.00056   0.00195   0.00000   0.00192   1.91680
    A9        1.92018  -0.00038   0.00301   0.00000   0.00294   1.92312
   A10        1.89107   0.00032   0.00543   0.00000   0.00537   1.89644
   A11        1.93563  -0.00072   0.00180   0.00000   0.00173   1.93736
   A12        1.86153   0.00012  -0.00165   0.00000  -0.00164   1.85989
   A13        2.30343   0.00098   0.00905   0.00000   0.00905   2.31249
   A14        2.15005  -0.00089  -0.00327   0.00000  -0.00317   2.14688
   A15        1.82576  -0.00012  -0.00605   0.00000  -0.00615   1.81961
   A16        1.92681  -0.00109   0.01125   0.00000   0.01128   1.93809
   A17        2.21671   0.00026  -0.00931   0.00000  -0.00936   2.20734
   A18        2.13965   0.00083  -0.00185   0.00000  -0.00191   2.13774
   A19        1.90372   0.00114   0.00216   0.00000   0.00213   1.90585
   A20        2.18405  -0.00029  -0.00293   0.00000  -0.00293   2.18112
   A21        2.19540  -0.00085   0.00081   0.00000   0.00081   2.19621
   A22        1.93110  -0.00153   0.01030   0.00000   0.01034   1.94144
   A23        2.15383   0.00079  -0.00538   0.00000  -0.00541   2.14843
   A24        2.19812   0.00074  -0.00486   0.00000  -0.00488   2.19324
   A25        1.83692   0.00161  -0.01785   0.00000  -0.01784   1.81908
   A26        2.11081   0.00268   0.01647   0.00000   0.01636   2.12717
   A27        2.31901  -0.00448   0.00018   0.00000   0.00024   2.31925
   A28        1.93658   0.00004   0.00208   0.00000   0.00208   1.93866
   A29        1.92186  -0.00003  -0.00199   0.00000  -0.00199   1.91987
   A30        1.94993   0.00002   0.00058   0.00000   0.00058   1.95051
   A31        1.88757  -0.00008  -0.00048   0.00000  -0.00048   1.88709
   A32        1.88642   0.00017  -0.00010   0.00000  -0.00010   1.88632
   A33        1.87934  -0.00012  -0.00016   0.00000  -0.00015   1.87918
   A34        1.94066   0.00131  -0.00970   0.00000  -0.00955   1.93111
   A35        1.91184  -0.00059   0.00045   0.00000   0.00044   1.91227
   A36        1.92260  -0.00044   0.00425   0.00000   0.00419   1.92679
   A37        1.89652  -0.00018   0.00394   0.00000   0.00388   1.90041
   A38        1.93218  -0.00048   0.00222   0.00000   0.00218   1.93436
   A39        1.85795   0.00033  -0.00074   0.00000  -0.00073   1.85722
   A40        2.30272  -0.00034   0.00175   0.00000   0.00182   2.30454
   A41        2.15255   0.00014   0.00339   0.00000   0.00337   2.15591
   A42        1.82460   0.00015  -0.00554   0.00000  -0.00560   1.81900
   A43        1.92854  -0.00124   0.01129   0.00000   0.01126   1.93980
   A44        2.22597  -0.00109  -0.01518   0.00000  -0.01531   2.21066
   A45        2.12804   0.00238   0.00460   0.00000   0.00449   2.13254
   A46        1.90501   0.00085   0.00247   0.00000   0.00243   1.90744
   A47        2.18357  -0.00015  -0.00314   0.00000  -0.00314   2.18042
   A48        2.19451  -0.00069   0.00078   0.00000   0.00078   2.19528
   A49        1.92715  -0.00100   0.00793   0.00000   0.00798   1.93512
   A50        2.15861   0.00033  -0.00477   0.00000  -0.00481   2.15381
   A51        2.19729   0.00067  -0.00306   0.00000  -0.00309   2.19420
   A52        1.83905   0.00125  -0.01633   0.00000  -0.01630   1.82275
   A53        2.13881   0.00032   0.00610   0.00000   0.00615   2.14496
   A54        2.30141  -0.00171   0.00945   0.00000   0.00929   2.31070
   A55        1.94503  -0.00005   0.00070   0.00000   0.00070   1.94573
   A56        1.94398  -0.00004   0.00082   0.00000   0.00082   1.94480
   A57        1.91943   0.00003  -0.00059   0.00000  -0.00059   1.91884
   A58        1.89732   0.00030   0.00050   0.00000   0.00050   1.89782
   A59        1.87762  -0.00012  -0.00074   0.00000  -0.00074   1.87688
   A60        1.87799  -0.00011  -0.00078   0.00000  -0.00078   1.87720
   A61        1.94417   0.00321  -0.00635   0.00000  -0.00621   1.93796
   A62        1.91304  -0.00091   0.00247   0.00000   0.00243   1.91548
   A63        1.91292  -0.00095   0.00223   0.00000   0.00219   1.91510
   A64        1.91701  -0.00097   0.00144   0.00000   0.00141   1.91842
   A65        1.91809  -0.00100   0.00119   0.00000   0.00115   1.91923
   A66        1.85658   0.00048  -0.00068   0.00000  -0.00067   1.85591
   A67        2.26940   0.00238  -0.00764   0.00000  -0.00744   2.26196
   A68        2.18957  -0.00187   0.00841   0.00000   0.00824   2.19781
   A69        1.82421  -0.00051  -0.00076   0.00000  -0.00080   1.82341
   A70        1.93382  -0.00175   0.00811   0.00000   0.00809   1.94191
   A71        2.22462   0.00010  -0.00777   0.00000  -0.00776   2.21686
   A72        2.12472   0.00166  -0.00035   0.00000  -0.00034   2.12438
   A73        1.90141   0.00192  -0.00146   0.00000  -0.00148   1.89994
   A74        2.19050  -0.00083  -0.00117   0.00000  -0.00117   2.18933
   A75        2.19127  -0.00109   0.00264   0.00000   0.00264   2.19392
   A76        1.92631  -0.00071   0.00673   0.00000   0.00679   1.93310
   A77        2.15482  -0.00021  -0.00771   0.00000  -0.00774   2.14708
   A78        2.20205   0.00092   0.00098   0.00000   0.00095   2.20300
   A79        1.83902   0.00106  -0.01262   0.00000  -0.01261   1.82641
   A80        2.02517  -0.00646  -0.01852   0.00000  -0.01825   2.00692
   A81        2.41652   0.00542   0.03120   0.00000   0.03093   2.44745
   A82        1.89172  -0.00408  -0.05152   0.00000  -0.05188   1.83984
   A83        2.29431  -0.00089   0.02455   0.00000   0.02416   2.31847
   A84        2.06086   0.00611   0.03466   0.00000   0.03429   2.09515
   A85        1.84850  -0.00304  -0.01697   0.00000  -0.01673   1.83177
   A86        1.78197   0.00021  -0.00064   0.00000  -0.00063   1.78134
   A87        1.87602   0.00087   0.00589   0.00000   0.00579   1.88181
   A88        1.76390  -0.00021   0.00035   0.00000   0.00031   1.76420
   A89        1.86431   0.00126   0.00469   0.00000   0.00466   1.86897
   A90        2.29008  -0.00009   0.00095   0.00000   0.00087   2.29095
    D1        3.11315   0.00039   0.00157   0.00000   0.00157   3.11473
    D2        1.02277  -0.00039  -0.00007   0.00000  -0.00009   1.02268
    D3       -1.01999   0.00002  -0.00098   0.00000  -0.00097  -1.02096
    D4        1.02443   0.00045   0.00190   0.00000   0.00191   1.02634
    D5       -1.06595  -0.00033   0.00026   0.00000   0.00025  -1.06570
    D6       -3.10871   0.00009  -0.00065   0.00000  -0.00064  -3.10934
    D7       -1.08608   0.00033   0.00082   0.00000   0.00082  -1.08526
    D8        3.10672  -0.00045  -0.00082   0.00000  -0.00084   3.10588
    D9        1.06396  -0.00004  -0.00173   0.00000  -0.00172   1.06224
   D10       -1.80430   0.00003   0.00165   0.00000   0.00163  -1.80267
   D11        1.22654  -0.00035  -0.00255   0.00000  -0.00252   1.22402
   D12        0.30020   0.00027   0.00139   0.00000   0.00137   0.30157
   D13       -2.95214  -0.00011  -0.00280   0.00000  -0.00278  -2.95492
   D14        2.33774   0.00020   0.00362   0.00000   0.00358   2.34132
   D15       -0.91460  -0.00019  -0.00058   0.00000  -0.00058  -0.91518
   D16        3.01870  -0.00024  -0.01061   0.00000  -0.01057   3.00813
   D17       -0.12849   0.00026  -0.00070   0.00000  -0.00075  -0.12924
   D18       -0.02716   0.00015  -0.00694   0.00000  -0.00694  -0.03410
   D19        3.10883   0.00064   0.00297   0.00000   0.00288   3.11171
   D20       -3.04103   0.00026   0.00700   0.00000   0.00680  -3.03423
   D21        0.10606   0.00010   0.00264   0.00000   0.00257   0.10863
   D22        0.01555   0.00004   0.00458   0.00000   0.00448   0.02003
   D23       -3.12055  -0.00012   0.00022   0.00000   0.00025  -3.12029
   D24        0.02866  -0.00023   0.00649   0.00000   0.00644   0.03511
   D25       -2.94267   0.00129   0.01317   0.00000   0.01313  -2.92954
   D26       -3.10762  -0.00069  -0.00282   0.00000  -0.00289  -3.11051
   D27        0.20423   0.00082   0.00387   0.00000   0.00380   0.20803
   D28        0.00201  -0.00019  -0.00063   0.00000  -0.00058   0.00144
   D29       -3.12315  -0.00014  -0.00433   0.00000  -0.00421  -3.12735
   D30        3.13806  -0.00002   0.00373   0.00000   0.00368  -3.14144
   D31        0.01290   0.00003   0.00004   0.00000   0.00005   0.01296
   D32       -0.01836   0.00025  -0.00341   0.00000  -0.00338  -0.02174
   D33        2.92362  -0.00037  -0.00942   0.00000  -0.00920   2.91441
   D34        3.10628   0.00020   0.00040   0.00000   0.00036   3.10665
   D35       -0.23492  -0.00042  -0.00562   0.00000  -0.00546  -0.24038
   D36        1.61394  -0.00160  -0.01270   0.00000  -0.01273   1.60120
   D37       -2.83005  -0.00267  -0.01773   0.00000  -0.01759  -2.84764
   D38       -0.37411  -0.00200  -0.01278   0.00000  -0.01273  -0.38684
   D39       -1.30271  -0.00064  -0.00267   0.00000  -0.00266  -1.30537
   D40        0.53649  -0.00171  -0.00770   0.00000  -0.00752   0.52897
   D41        2.99243  -0.00104  -0.00275   0.00000  -0.00266   2.98977
   D42       -1.03005  -0.00020  -0.00075   0.00000  -0.00077  -1.03082
   D43        1.06641   0.00002  -0.00172   0.00000  -0.00170   1.06471
   D44        3.10443  -0.00018   0.00012   0.00000   0.00012   3.10455
   D45       -3.11927  -0.00011  -0.00019   0.00000  -0.00021  -3.11948
   D46       -1.02281   0.00011  -0.00116   0.00000  -0.00113  -1.02395
   D47        1.01521  -0.00009   0.00068   0.00000   0.00068   1.01590
   D48        1.07640   0.00005   0.00095   0.00000   0.00093   1.07734
   D49       -3.11033   0.00028  -0.00001   0.00000   0.00001  -3.11032
   D50       -1.07230   0.00007   0.00182   0.00000   0.00183  -1.07047
   D51        1.75285  -0.00063  -0.00639   0.00000  -0.00632   1.74653
   D52       -1.28703   0.00011   0.00017   0.00000   0.00016  -1.28687
   D53       -0.35266  -0.00060  -0.00349   0.00000  -0.00344  -0.35609
   D54        2.89065   0.00015   0.00307   0.00000   0.00304   2.89370
   D55       -2.38714  -0.00062  -0.00616   0.00000  -0.00610  -2.39325
   D56        0.85617   0.00013   0.00040   0.00000   0.00038   0.85654
   D57       -3.02848   0.00057   0.01247   0.00000   0.01238  -3.01610
   D58        0.15096  -0.00116  -0.00501   0.00000  -0.00480   0.14616
   D59        0.02536  -0.00007   0.00711   0.00000   0.00714   0.03249
   D60       -3.07839  -0.00180  -0.01036   0.00000  -0.01005  -3.08844
   D61        3.05059  -0.00069  -0.00961   0.00000  -0.00942   3.04117
   D62       -0.10568  -0.00021  -0.00354   0.00000  -0.00348  -0.10916
   D63       -0.01289  -0.00009  -0.00480   0.00000  -0.00471  -0.01759
   D64        3.11403   0.00039   0.00127   0.00000   0.00124   3.11526
   D65       -0.02843   0.00016  -0.00659   0.00000  -0.00660  -0.03502
   D66        3.02850  -0.00143  -0.01516   0.00000  -0.01503   3.01347
   D67        3.07781   0.00170   0.00896   0.00000   0.00918   3.08699
   D68       -0.14845   0.00011   0.00039   0.00000   0.00074  -0.14771
   D69       -0.00463   0.00019   0.00081   0.00000   0.00072  -0.00391
   D70        3.12036   0.00061   0.00656   0.00000   0.00647   3.12683
   D71       -3.13143  -0.00029  -0.00526   0.00000  -0.00524  -3.13667
   D72       -0.00644   0.00012   0.00050   0.00000   0.00051  -0.00593
   D73        0.01976  -0.00020   0.00334   0.00000   0.00334   0.02311
   D74       -3.02596   0.00143   0.01343   0.00000   0.01337  -3.01259
   D75       -3.10477  -0.00063  -0.00255   0.00000  -0.00255  -3.10733
   D76        0.13269   0.00101   0.00754   0.00000   0.00747   0.14016
   D77       -1.15972   0.00218   0.01348   0.00000   0.01358  -1.14614
   D78       -3.01205   0.00290   0.01897   0.00000   0.01889  -2.99316
   D79        0.83638   0.00233   0.01451   0.00000   0.01452   0.85090
   D80        1.87216   0.00033   0.00109   0.00000   0.00108   1.87324
   D81        0.01983   0.00105   0.00657   0.00000   0.00639   0.02622
   D82       -2.41492   0.00048   0.00212   0.00000   0.00202  -2.41290
   D83       -1.05880  -0.00014  -0.00067   0.00000  -0.00067  -1.05947
   D84        3.09916  -0.00042   0.00002   0.00000   0.00001   3.09917
   D85        1.06769   0.00007  -0.00185   0.00000  -0.00184   1.06585
   D86        1.06336   0.00017   0.00104   0.00000   0.00104   1.06440
   D87       -1.06187  -0.00010   0.00173   0.00000   0.00172  -1.06014
   D88       -3.09333   0.00039  -0.00014   0.00000  -0.00014  -3.09347
   D89       -3.13942   0.00003   0.00020   0.00000   0.00020  -3.13922
   D90        1.01854  -0.00025   0.00089   0.00000   0.00088   1.01942
   D91       -1.01293   0.00024  -0.00098   0.00000  -0.00098  -1.01390
   D92        0.03224  -0.00002  -0.00023   0.00000  -0.00023   0.03201
   D93       -3.10743  -0.00008  -0.00058   0.00000  -0.00058  -3.10801
   D94        2.15516   0.00030  -0.00034   0.00000  -0.00033   2.15483
   D95       -0.98451   0.00023  -0.00069   0.00000  -0.00068  -0.98519
   D96       -2.09126  -0.00027   0.00037   0.00000   0.00036  -2.09090
   D97        1.05226  -0.00034   0.00003   0.00000   0.00001   1.05227
   D98       -3.13776  -0.00005   0.00009   0.00000   0.00009  -3.13767
   D99        0.01150   0.00008   0.00054   0.00000   0.00054   0.01204
   D100       0.00221   0.00001   0.00039   0.00000   0.00040   0.00261
   D101      -3.13171   0.00014   0.00084   0.00000   0.00085  -3.13087
   D102       3.13906   0.00006   0.00037   0.00000   0.00038   3.13944
   D103      -0.00159   0.00003   0.00006   0.00000   0.00006  -0.00153
   D104      -0.00101   0.00000   0.00010   0.00000   0.00011  -0.00090
   D105       3.14153  -0.00003  -0.00021   0.00000  -0.00021   3.14131
   D106      -0.00259  -0.00002  -0.00072   0.00000  -0.00072  -0.00331
   D107       3.07754   0.00046   0.00155   0.00000   0.00156   3.07911
   D108       3.13185  -0.00015  -0.00118   0.00000  -0.00119   3.13066
   D109      -0.07121   0.00033   0.00109   0.00000   0.00110  -0.07011
   D110      -0.00059  -0.00002  -0.00058   0.00000  -0.00059  -0.00118
   D111      -3.14037  -0.00002  -0.00023   0.00000  -0.00024  -3.14061
   D112       3.14006   0.00002  -0.00027   0.00000  -0.00027   3.13979
   D113       0.00029   0.00001   0.00008   0.00000   0.00008   0.00036
   D114       0.00190   0.00002   0.00078   0.00000   0.00078   0.00268
   D115      -3.05638   0.00015   0.00136   0.00000   0.00136  -3.05502
   D116      -3.14157   0.00003   0.00041   0.00000   0.00041  -3.14116
   D117       0.08333   0.00015   0.00099   0.00000   0.00099   0.08432
   D118      -0.99071   0.00135   0.00854   0.00000   0.00841  -0.98230
   D119       0.91386  -0.00188  -0.00956   0.00000  -0.00942   0.90444
   D120       3.08282  -0.00022  -0.00101   0.00000  -0.00099   3.08183
   D121       2.06146   0.00153   0.00842   0.00000   0.00827   2.06973
   D122      -2.31716  -0.00170  -0.00968   0.00000  -0.00955  -2.32671
   D123      -0.14819  -0.00004  -0.00113   0.00000  -0.00113  -0.14932
   D124      -1.57757  -0.00312  -0.01612   0.00000  -0.01608  -1.59364
   D125       2.72820  -0.00063  -0.00163   0.00000  -0.00177   2.72643
   D126       0.59739  -0.00176  -0.00875   0.00000  -0.00879   0.58860
   D127       1.24089   0.00136   0.00597   0.00000   0.00607   1.24697
   D128      -0.73652   0.00385   0.02046   0.00000   0.02038  -0.71614
   D129      -2.86734   0.00273   0.01334   0.00000   0.01336  -2.85398
         Item               Value     Threshold  Converged?
 Maximum Force            0.028745     0.000450     NO 
 RMS     Force            0.003415     0.000300     NO 
 Maximum Displacement     0.652349     0.001800     NO 
 RMS     Displacement     0.101269     0.001200     NO 
 Predicted change in Energy=-1.438203D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648128    3.075850
      2          6           0       -2.820549   -3.561417    1.950168
      3          6           0       -1.574044   -2.967381    1.366625
      4          6           0       -1.324678   -2.288298    0.182416
      5          7           0       -0.368786   -2.899376    2.061339
      6          6           0        0.535904   -2.187439    1.323530
      7          7           0       -0.003497   -1.768828    0.161070
      8          6           0       -2.046017    4.208493    2.700645
      9          6           0       -2.022486    4.477454    1.169218
     10          6           0       -0.956467    3.659469    0.505384
     11          6           0       -1.006655    2.473257   -0.206374
     12          7           0        0.406984    3.939589    0.609280
     13          6           0        1.121184    2.942178    0.001447
     14          7           0        0.296975    1.999249   -0.503434
     15          6           0        5.226600    0.279537    2.435484
     16          6           0        5.970942   -0.083463    1.127844
     17          6           0        5.009828   -0.229642   -0.016758
     18          6           0        3.640175   -0.054812   -0.043994
     19          7           0        5.342983   -0.589000   -1.328693
     20          6           0        4.197325   -0.620188   -2.084842
     21          7           0        3.117999   -0.299161   -1.333862
     22          1           0       -4.308233   -3.076331    3.476328
     23          1           0       -3.610674   -1.644165    2.694816
     24          1           0       -2.678348   -2.546659    3.909583
     25          1           0       -3.563957   -3.669824    1.152401
     26          1           0       -2.630611   -4.569765    2.340036
     27          1           0       -2.015274   -2.148198   -0.633756
     28          1           0       -0.197085   -3.316518    2.971210
     29          1           0        1.548869   -2.008795    1.646871
     30          1           0       -2.231091    3.148493    2.912084
     31          1           0       -2.842166    4.793501    3.171219
     32          1           0       -1.099006    4.490561    3.177711
     33          1           0       -2.993544    4.213835    0.735399
     34          1           0       -1.874207    5.547076    0.970804
     35          1           0       -1.896066    1.952974   -0.531158
     36          1           0        0.799177    4.761043    1.059594
     37          1           0        2.197967    2.937200   -0.062799
     38          1           0        4.690319    1.232449    2.341429
     39          1           0        4.509880   -0.501904    2.719109
     40          1           0        5.942668    0.383888    3.255690
     41          1           0        6.532184   -1.018117    1.267188
     42          1           0        6.714635    0.692191    0.896692
     43          1           0        3.005856    0.236544    0.779083
     44          1           0        6.280261   -0.793358   -1.663630
     45          1           0        4.191899   -0.872916   -3.134747
     46          8           0       -0.759943   -0.361002   -3.398557
     47          1           0       -0.722358   -0.899195   -4.222336
     48          1           0       -1.654338   -0.055316   -3.338138
     49         20           0        0.712195   -0.163496   -1.503310
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555303   0.000000
     3  C    2.509992   1.499058   0.000000
     4  C    3.569747   2.642614   1.387692   0.000000
     5  N    3.191413   2.542006   1.392802   2.194880   0.000000
     6  C    4.318579   3.680525   2.249899   2.184966   1.367363
     7  N    4.549539   3.788142   2.314413   1.419797   2.241115
     8  C    6.996054   7.844400   7.314064   7.005005   7.331004
     9  C    7.500896   8.116048   7.460941   6.872854   7.612374
    10  C    7.230974   7.596275   6.711056   5.967899   6.766448
    11  C    6.531028   6.660193   5.691819   4.787975   5.866395
    12  N    7.990939   8.275267   7.225253   6.478229   7.034326
    13  C    7.810378   7.850574   6.637081   5.776925   6.370787
    14  N    6.925351   6.830822   5.627188   4.634998   5.569365
    15  C    9.117416   8.930009   7.611419   7.388460   6.446226
    16  C    9.893990   9.490136   8.080892   7.679922   6.999495
    17  C    9.266775   8.734090   7.263356   6.663610   6.354169
    18  C    8.111760   7.616686   6.136855   5.448806   5.347499
    19  N    9.990187   9.285981   7.795300   7.044769   7.032387
    20  C    9.392811   8.612937   7.122544   6.198029   6.575324
    21  N    8.200115   7.529509   6.035503   5.098347   5.517806
    22  H    1.094333   2.185790   3.455214   4.513586   4.189600
    23  H    1.097458   2.203328   2.768186   3.457288   3.533650
    24  H    1.097107   2.211168   2.804127   3.973783   2.979008
    25  H    2.185367   1.095828   2.121102   2.804257   3.410114
    26  H    2.191351   1.097652   2.152092   3.400864   2.825548
    27  H    3.985609   3.053246   2.206188   1.078279   3.246340
    28  H    3.258134   2.825786   2.143037   3.179006   1.015556
    29  H    5.175516   4.646982   3.278721   3.237287   2.154605
    30  H    5.912470   6.804089   6.342244   6.150721   6.385035
    31  H    7.461953   8.443701   8.068208   7.835024   8.156581
    32  H    7.496225   8.324958   7.689382   7.414556   7.509373
    33  H    7.260638   7.871476   7.347332   6.735625   7.697094
    34  H    8.594922   9.209743   8.528936   7.894088   8.648591
    35  H    6.032844   6.117202   5.283481   4.338670   5.709547
    36  H    8.744244   9.119149   8.090426   7.414406   7.813428
    37  H    8.497509   8.453967   7.150902   6.306741   6.720551
    38  H    8.988671   8.918933   7.604673   7.296381   6.537964
    39  H    8.188416   7.980419   6.702382   6.608183   5.475575
    40  H    9.808978   9.698649   8.443964   8.330661   7.213928
    41  H   10.210925   9.716401   8.337892   8.032457   7.196749
    42  H   10.857857  10.493937   9.072789   8.603723   8.026868
    43  H    7.377626   7.052868   5.620127   5.048204   4.781881
    44  H   10.922672  10.175776   8.694764   7.967297   7.906993
    45  H    9.955916   9.069665   7.608892   6.590865   7.204561
    46  O    7.350894   6.564877   5.492079   4.105699   6.033806
    47  H    7.962896   7.041991   6.019904   4.657707   6.603810
    48  H    7.131224   6.451276   5.533657   4.182007   6.236639
    49  Ca   6.627413   5.996053   4.617920   3.391947   4.621719
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348147   0.000000
     8  C    7.033542   6.808061   0.000000
     9  C    7.140726   6.641440   1.555044   0.000000
    10  C    6.089570   5.522057   2.511516   1.498723   0.000000
    11  C    5.142196   4.374543   3.541479   2.634573   1.384275
    12  N    6.169866   5.740681   3.234707   2.550520   1.395801
    13  C    5.329486   4.846026   4.349757   3.688282   2.255015
    14  N    4.574193   3.838002   4.542740   3.784067   2.311960
    15  C    5.415260   6.059924   8.270306   8.472024   7.306131
    16  C    5.831350   6.282439   9.228554   9.203182   7.898480
    17  C    5.064123   5.247299   8.767341   8.544983   7.141043
    18  C    4.006834   4.031905   7.618503   7.353846   5.935219
    19  N    5.718156   5.674173   9.687560   9.282169   7.816419
    20  C    5.242068   4.900041   9.230187   8.675305   7.182361
    21  N    4.158670   3.760117   7.953820   7.450238   5.971169
    22  H    5.374973   5.588492   7.667331   8.222352   8.088995
    23  H    4.401100   4.409890   6.058200   6.505691   6.321943
    24  H    4.141030   4.670246   6.891549   7.568218   7.284880
    25  H    4.362982   4.156127   8.171235   8.291837   7.806163
    26  H    4.090914   4.415299   8.805090   9.142911   8.595871
    27  H    3.215745   2.196113   7.178210   6.866589   6.012297
    28  H    2.127662   3.213987   7.753551   8.205198   7.437833
    29  H    1.078222   2.162182   7.258671   7.419849   6.301501
    30  H    6.217068   6.058902   1.096613   2.201644   2.770914
    31  H    7.972380   7.757784   1.094316   2.186268   3.456670
    32  H    7.120857   7.034218   1.097262   2.210663   2.802207
    33  H    7.333431   6.712861   2.181749   1.095741   2.123655
    34  H    8.108994   7.594583   2.194009   1.097928   2.149866
    35  H    5.147559   4.232352   3.943907   3.046353   2.206670
    36  H    6.958476   6.640095   3.330688   2.837996   2.145437
    37  H    5.562938   5.200314   5.221514   4.658592   3.285569
    38  H    5.476396   5.982770   7.373201   7.547575   6.414645
    39  H    4.536646   5.340341   8.072668   8.358707   7.217933
    40  H    6.291110   7.040436   8.874388   9.195343   8.117369
    41  H    6.109490   6.670997  10.146811  10.168249   8.862283
    42  H    6.830167   7.192431   9.610808   9.525742   8.234298
    43  H    3.503253   3.668742   6.707474   6.589518   5.243218
    44  H    6.623007   6.615640  10.648582  10.234359   8.769409
    45  H    5.913586   5.409845   9.939020   9.261164   7.765227
    46  O    5.226203   3.901939   7.728812   6.772684   5.607457
    47  H    5.830902   4.526287   8.704494   7.724477   6.571725
    48  H    5.574428   4.231531   7.402728   6.402953   5.390669
    49  Ca   3.481156   2.420634   6.662977   6.013261   4.629725
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.194036   0.000000
    13  C    2.188784   1.369077   0.000000
    14  N    1.418583   2.239454   1.350311   0.000000
    15  C    7.116550   6.321369   5.465221   5.991315   0.000000
    16  C    7.550087   6.885600   5.826099   6.260404   1.547816
    17  C    6.598461   6.241842   5.018200   5.236009   2.513911
    18  C    5.292498   5.180303   3.915269   3.950600   2.962489
    19  N    7.138271   6.973374   5.662339   5.730819   3.864833
    20  C    6.338726   6.512799   5.148368   4.957321   4.722526
    21  N    5.096107   5.393738   4.034427   3.732356   4.357644
    22  H    7.433750   8.926162   8.819060   7.925147  10.161606
    23  H    5.670184   7.188139   7.118936   6.226796   9.047944
    24  H    6.703374   7.904600   7.735457   6.999468   8.523412
    25  H    6.791429   8.600380   8.184975   7.055989   9.722019
    26  H    7.663263   9.199544   8.716321   7.733565   9.233667
    27  H    4.749507   6.668855   6.012718   4.750242   8.231578
    28  H    6.653867   7.654718   7.051851   6.369822   6.529546
    29  H    5.482154   6.145224   5.234737   4.717570   4.402735
    30  H    3.417597   3.590011   4.444336   4.402004   8.004700
    31  H    4.490075   4.224887   5.402129   5.582573   9.274814
    32  H    3.940822   3.027939   4.173175   4.658994   7.635242
    33  H    2.804332   3.413899   4.368842   4.155311   9.270370
    34  H    3.403933   2.813991   4.086259   4.412990   8.961792
    35  H    1.080385   3.248273   3.219626   2.193704   7.895171
    36  H    3.177683   1.015571   2.128764   3.212907   6.448182
    37  H    3.241212   2.159652   1.078710   2.165105   4.741013
    38  H    6.362893   5.354989   4.597544   5.289867   1.097491
    39  H    6.916805   6.404061   5.543523   5.864224   1.097625
    40  H    8.040176   7.091565   6.354656   6.972392   1.093791
    41  H    8.437723   7.907577   6.823852   7.149646   2.180223
    42  H    8.000454   7.100328   6.095129   6.697396   2.180002
    43  H    4.698325   4.527197   3.387796   3.477070   2.770779
    44  H    8.117482   7.877962   6.583524   6.704060   4.366238
    45  H    6.840848   7.176596   5.815492   5.508501   5.781542
    46  O    4.275971   5.993293   5.099967   3.881959   8.383616
    47  H    5.251877   6.930639   5.999595   4.823925   9.005891
    48  H    4.076901   5.982510   5.276488   4.008043   8.988556
    49  Ca   3.404256   4.625095   3.475166   2.418601   6.007515
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.501740   0.000000
    18  C    2.608927   1.381034   0.000000
    19  N    2.585436   1.400465   2.198946   0.000000
    20  C    3.708793   2.256026   2.189778   1.373050   0.000000
    21  N    3.774362   2.306212   1.412846   2.243789   1.353504
    22  H   10.960569  10.350437   9.203230  11.064403  10.454844
    23  H    9.833542   9.146943   7.912139   9.872688   9.211867
    24  H    9.413587   8.938276   7.858995   9.778227   9.323052
    25  H   10.187094   9.311905   8.148570   9.745814   8.945251
    26  H    9.776658   9.097662   8.086480   9.637648   9.044303
    27  H    8.434810   7.308461   6.059224   7.553674   6.560248
    28  H    7.203833   6.750460   5.869817   7.524685   7.221129
    29  H    4.850878   4.232172   3.324249   5.026440   4.782074
    30  H    8.994576   8.510043   7.312409   9.450907   8.971998
    31  H   10.277695   9.851344   8.710022  10.780408  10.319333
    32  H    8.666476   8.354808   7.314345   9.359960   9.047947
    33  H    9.949009   9.184998   7.926855   9.839989   9.112087
    34  H    9.657846   9.040779   7.925868   9.748177   9.177996
    35  H    8.293924   7.260839   5.909188   7.713723   6.794447
    36  H    7.086681   6.617784   5.699267   7.414382   7.098771
    37  H    4.977687   4.235277   3.321514   4.891594   4.554239
    38  H    2.201001   2.792999   2.906903   4.148909   4.823606
    39  H    2.200435   2.794466   2.931043   4.133563   4.815560
    40  H    2.178748   3.457677   4.047449   4.724691   5.707510
    41  H    1.099086   2.141910   3.318263   2.887376   4.104390
    42  H    1.099158   2.142553   3.300789   2.911223   4.116884
    43  H    3.002627   2.206036   1.079215   3.253676   3.218020
    44  H    2.896888   2.154985   3.184136   1.016088   2.132142
    45  H    4.685927   3.287044   3.244449   2.160424   1.079908
    46  O    8.116043   6.689101   5.541470   6.448412   5.134932
    47  H    8.607561   7.140948   6.099445   6.727388   5.371220
    48  H    8.836893   7.448024   6.235644   7.299670   6.010972
    49  Ca   5.880799   4.547951   3.273299   4.653573   3.562706
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.273593   0.000000
    23  H    7.957030   1.774387   0.000000
    24  H    8.132810   1.767706   1.777466   0.000000
    25  H    7.886153   2.511338   2.546472   3.106100   0.000000
    26  H    8.048733   2.517126   3.105725   2.560999   1.758267
    27  H    5.500871   4.797070   3.725418   4.608727   2.811426
    28  H    6.215133   4.149020   3.811266   2.762226   3.843009
    29  H    3.777537   6.228338   5.277502   4.824783   5.398566
    30  H    7.650303   6.586449   4.991996   5.799120   7.166761
    31  H    9.041821   8.011036   6.500855   7.379022   8.730664
    32  H    7.815297   8.224728   6.646542   7.249305   8.761835
    33  H    7.874004   7.898584   6.207764   7.475231   7.915261
    34  H    8.025715   9.304047   7.596150   8.648215   9.372272
    35  H    5.554934   6.868217   5.127007   6.370153   6.101811
    36  H    6.058980   9.661815   7.946535   8.580101   9.493423
    37  H    3.596678   9.540367   7.895167   8.344518   8.850381
    38  H    4.280862  10.041290   8.792398   8.428405   9.673631
    39  H    4.290106   9.217384   8.200534   7.567621   8.813464
    40  H    5.432246  10.821403   9.782327   9.128943  10.546674
    41  H    4.351898  11.253052  10.261950   9.703226  10.439195
    42  H    4.346716  11.931466  10.737961  10.382475  11.168796
    43  H    2.182680   8.470311   7.140418   7.060908   7.652550
    44  H    3.217589  11.989467  10.842071  10.695393  10.635446
    45  H    2.173854  10.991524   9.770301   9.981197   9.292773
    46  O    4.393771   8.199233   6.848531   7.865513   6.286654
    47  H    4.842692   8.767431   7.532884   8.524561   6.681233
    48  H    5.181870   7.912435   6.538213   7.732066   6.072582
    49  Ca   2.415576   7.647620   6.205146   6.817233   6.134543
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884078   0.000000
    28  H    2.809103   4.203161   0.000000
    29  H    4.950465   4.233652   2.551935   0.000000
    30  H    7.749733   6.377655   6.777687   6.518165   0.000000
    31  H    9.402467   7.959194   8.532812   8.238693   1.773871
    32  H    9.226973   7.709731   7.861717   7.183059   1.775760
    33  H    8.936343   6.580810   8.338181   7.757927   2.540521
    34  H   10.237062   7.862046   9.240004   8.322602   3.106307
    35  H    7.164457   4.104187   6.551387   5.683925   3.660249
    36  H   10.023321   7.650241   8.360252   6.836493   3.900585
    37  H    9.243555   6.628625   7.351903   5.273250   5.339582
    38  H    9.341397   8.077467   6.706448   4.566922   7.204359
    39  H    8.226652   7.518618   5.490094   3.491131   7.668333
    40  H    9.943753   9.212388   7.174295   5.255349   8.635476
    41  H    9.885445   8.828913   7.312277   5.095000   9.841814
    42  H   10.821509   9.307062   8.255013   5.877349   9.493220
    43  H    7.570135   5.735404   5.261987   2.813790   6.360405
    44  H   10.473501   8.468302   8.354884   5.901082  10.436401
    45  H    9.496662   6.812511   7.906775   5.580296   9.694880
    46  O    7.358297   3.523359   7.044560   5.788107   7.369194
    47  H    7.757528   4.013671   7.607002   6.390405   8.340264
    48  H    7.319495   3.438621   7.250303   6.239145   7.047149
    49  Ca   6.735048   3.483426   5.548844   3.745503   6.255230
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769300   0.000000
    33  H    2.508416   3.103343   0.000000
    34  H    2.519256   2.566632   1.756662   0.000000
    35  H    4.761439   4.564029   2.814271   3.895374   0.000000
    36  H    4.209440   2.857040   3.845682   2.787958   4.204769
    37  H    6.269583   4.876871   5.405433   4.945947   4.236646
    38  H    8.373050   6.695591   8.397008   7.974184   7.221591
    39  H    9.071841   7.522940   9.081557   8.966789   7.591232
    40  H    9.829808   8.152056  10.043717   9.642756   8.845790
    41  H   11.192796   9.603681  10.880975  10.670380   9.115746
    42  H   10.645499   8.982407  10.328442   9.866286   8.818871
    43  H    7.790221   6.379653   7.198164   7.214813   5.356464
    44  H   11.739141  10.286494  10.808829  10.660051   8.699261
    45  H   11.015969   9.828921   9.616842   9.740097   7.199142
    46  O    8.606191   8.179238   6.558026   7.432247   3.855806
    47  H    9.568962   9.162534   7.475326   8.357624   4.810120
    48  H    8.203274   7.964275   6.050854   7.071218   3.459884
    49  Ca   7.684825   6.844900   6.156732   6.739537   3.496791
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.557888   0.000000
    38  H    5.406946   3.859832   0.000000
    39  H    6.649957   4.991131   1.784147   0.000000
    40  H    7.101959   5.617344   1.767571   1.767888   0.000000
    41  H    8.143044   6.016547   3.100244   2.542491   2.503455
    42  H    7.181556   5.134294   2.544995   3.099679   2.501170
    43  H    5.041748   2.941937   2.504030   2.563414   3.844496
    44  H    8.264963   5.757156   4.761545   4.735777   5.069476
    45  H    7.800293   5.284847   5.888080   5.874214   6.744066
    46  O    6.967160   5.545687   8.074149   8.075687   9.474115
    47  H    7.890004   6.367729   8.770632   8.701598  10.098997
    48  H    6.968293   5.875649   8.612229   8.653743  10.069060
    49  Ca   5.552219   3.727855   5.705800   5.689091   7.092641
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759463   0.000000
    43  H    3.774574   3.738514   0.000000
    44  H    2.950199   2.991787   4.212988   0.000000
    45  H    4.987489   5.006622   4.237413   2.555733   0.000000
    46  O    8.681941   8.684912   5.656057   7.263702   4.985217
    47  H    9.098209   9.167651   6.340637   7.456195   5.033236
    48  H    9.442201   9.409158   6.225279   8.142883   5.906634
    49  Ca   6.502177   6.520851   3.260404   5.605871   3.908095
                   46         47         48         49
    46  O    0.000000
    47  H    0.984721   0.000000
    48  H    0.947120   1.537050   0.000000
    49  Ca   2.407937   3.161060   2.996460   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.736667   -2.827452   -1.592877
      2          6           0        3.919934   -3.702830   -0.600089
      3          6           0        2.566176   -3.104219   -0.363069
      4          6           0        2.032837   -2.381692    0.694850
      5          7           0        1.566124   -3.082091   -1.332246
      6          6           0        0.505779   -2.354418   -0.867656
      7          7           0        0.743917   -1.881352    0.372102
      8          6           0        3.316512    4.018211   -1.847496
      9          6           0        2.919485    4.348331   -0.380679
     10          6           0        1.727582    3.542127    0.038336
     11          6           0        1.608247    2.386452    0.790926
     12          7           0        0.429247    3.797664   -0.405834
     13          6           0       -0.406988    2.815136    0.052121
     14          7           0        0.273672    1.905608    0.782053
     15          6           0       -3.783902   -0.003829   -3.191106
     16          6           0       -4.822672   -0.324756   -2.089427
     17          6           0       -4.168632   -0.410451   -0.740312
     18          6           0       -2.847660   -0.214457   -0.388352
     19          7           0       -4.809665   -0.721493    0.465354
     20          6           0       -3.882546   -0.705242    1.478000
     21          7           0       -2.654272   -0.398855    0.998996
     22          1           0        5.732327   -3.257764   -1.737992
     23          1           0        4.858985   -1.805706   -1.211447
     24          1           0        4.254679   -2.770122   -2.576769
     25          1           0        4.447133   -3.767989    0.358377
     26          1           0        3.835218   -4.728775   -0.981010
     27          1           0        2.503212   -2.198611    1.647696
     28          1           0        1.623082   -3.538074   -2.237889
     29          1           0       -0.398724   -2.203937   -1.434924
     30          1           0        3.552285    2.953395   -1.962119
     31          1           0        4.200654    4.595461   -2.134903
     32          1           0        2.512952    4.266795   -2.552110
     33          1           0        3.756817    4.116790    0.287087
     34          1           0        2.722527    5.422778   -0.270141
     35          1           0        2.394105    1.892880    1.344140
     36          1           0        0.154846    4.594409   -0.972655
     37          1           0       -1.466959    2.796851   -0.147231
     38          1           0       -3.290977    0.959916   -3.010260
     39          1           0       -3.016172   -0.785402   -3.258306
     40          1           0       -4.279100    0.056776   -4.164494
     41          1           0       -5.328858   -1.272456   -2.321009
     42          1           0       -5.603756    0.448521   -2.079387
     43          1           0       -2.033294    0.052807   -1.044159
     44          1           0       -5.799364   -0.925999    0.570749
     45          1           0       -4.131859   -0.915320    2.507520
     46          8           0        0.604252   -0.320112    3.945357
     47          1           0        0.369585   -0.825144    4.757483
     48          1           0        1.485042   -0.003936    4.091227
     49         20           0       -0.362824   -0.220954    1.742383
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1813010      0.1437272      0.1106982
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1899.3850192893 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12515 LenP2D=   48417.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.76D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.000868    0.003916    0.001572 Ang=   0.49 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.10779938     A.U. after   11 cycles
            NFock= 11  Conv=0.60D-08     -V/T= 2.0290
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12515 LenP2D=   48417.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001162241    0.002298380   -0.000586527
      3        6           0.000552938    0.000546218   -0.007124504
      4        6          -0.003627286    0.003481059   -0.001777011
      5        7           0.004849812    0.001529268    0.001941548
      6        6           0.008852749    0.002180051    0.002391911
      7        7          -0.011045653   -0.010619354    0.005673647
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000610885   -0.001204681    0.001327152
     10        6          -0.000169218   -0.002355755   -0.004849947
     11        6          -0.003804904   -0.006588102   -0.002133983
     12        7           0.004590531   -0.000580938    0.000644508
     13        6           0.005615568   -0.000803960    0.000243617
     14        7          -0.007286635    0.012927804    0.002302276
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000430989    0.000276611    0.001100586
     17        6          -0.000702277    0.000075121   -0.000499611
     18        6          -0.008589913    0.002054204    0.003522917
     19        7          -0.003487077    0.000340732   -0.000851683
     20        6          -0.000946127   -0.000515452   -0.001619471
     21        7           0.013918647   -0.002335157   -0.003215683
     22        1          -0.000546706   -0.000015000    0.000424288
     23        1           0.000074876   -0.000824073    0.000006233
     24        1           0.000146759   -0.000119426    0.000230579
     25        1          -0.000128712   -0.000042755    0.000678335
     26        1           0.000431382    0.000040129    0.000386864
     27        1          -0.000740985    0.000785565   -0.000894737
     28        1           0.000723661    0.000810196   -0.001178999
     29        1           0.000536040    0.000076947    0.000138769
     30        1          -0.000207489    0.000184032   -0.000369374
     31        1          -0.000346660    0.000312648    0.000515542
     32        1          -0.000003918    0.000335637   -0.000001590
     33        1           0.000261254   -0.000071897    0.000142893
     34        1           0.000506768    0.000057421    0.000660541
     35        1           0.000031574   -0.000934054    0.002225720
     36        1           0.000464145   -0.001270137   -0.000636521
     37        1           0.000329532    0.000053053    0.000121148
     38        1           0.000485393    0.000014405   -0.000060146
     39        1           0.000461224   -0.000117855   -0.000131770
     40        1           0.000243610    0.000084334    0.000409318
     41        1          -0.000139345   -0.000121428    0.000278312
     42        1          -0.000135126    0.000233573    0.000208012
     43        1           0.000281011   -0.000073196    0.000165577
     44        1          -0.001392382    0.000157460   -0.000258966
     45        1          -0.000198182    0.000210510    0.000501071
     46        8           0.023657303   -0.020437220   -0.006041468
     47        1           0.008129629    0.002769805    0.003486927
     48        1          -0.032374452    0.017213644    0.003802935
     49       20           0.003145701    0.000033460   -0.002113945
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032374452 RMS     0.004989110

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.036370552 RMS     0.002915876
 Search for a local minimum.
 Step number   4 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00736   0.00786
     Eigenvalues ---    0.00846   0.01369   0.01429   0.01434   0.01835
     Eigenvalues ---    0.01851   0.01856   0.01900   0.01918   0.01921
     Eigenvalues ---    0.02006   0.02116   0.02130   0.02146   0.02274
     Eigenvalues ---    0.02281   0.02284   0.02440   0.02609   0.02857
     Eigenvalues ---    0.03032   0.03472   0.03655   0.04156   0.04210
     Eigenvalues ---    0.04255   0.05247   0.05320   0.05337   0.05339
     Eigenvalues ---    0.05352   0.05406   0.05531   0.05537   0.05557
     Eigenvalues ---    0.05859   0.05867   0.05944   0.06800   0.07971
     Eigenvalues ---    0.08276   0.09108   0.09132   0.09155   0.11336
     Eigenvalues ---    0.11599   0.12429   0.12651   0.12732   0.12893
     Eigenvalues ---    0.13998   0.15860   0.15996   0.15998   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16004   0.16329   0.20495   0.20968   0.22113
     Eigenvalues ---    0.22691   0.22754   0.22810   0.22952   0.23331
     Eigenvalues ---    0.23584   0.23732   0.23970   0.24677   0.24790
     Eigenvalues ---    0.24971   0.27341   0.27424   0.28001   0.31851
     Eigenvalues ---    0.31996   0.32124   0.33709   0.33716   0.33759
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34088   0.34097   0.34108   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34390   0.35697   0.35996   0.36195
     Eigenvalues ---    0.36316   0.36339   0.36358   0.39358   0.39686
     Eigenvalues ---    0.40141   0.41842   0.42813   0.42972   0.43219
     Eigenvalues ---    0.45285   0.45424   0.45438   0.45574   0.45593
     Eigenvalues ---    0.45622   0.49477   0.49598   0.49781   0.53008
     Eigenvalues ---    0.54244   0.54407   0.550041000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.07061021D-03 EMin= 2.29999961D-03
 Quartic linear search produced a step of -0.14739.
 Iteration  1 RMS(Cart)=  0.05139464 RMS(Int)=  0.00043235
 Iteration  2 RMS(Cart)=  0.00098332 RMS(Int)=  0.00007332
 Iteration  3 RMS(Cart)=  0.00000047 RMS(Int)=  0.00007332
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00111   0.00001   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00081   0.00001   0.00000   0.00000  -5.00424
    Z1        5.81251  -0.00008   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00089   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00097  -0.00001   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00024   0.00000   0.00000   0.00000   5.10348
   X15        9.87684  -0.00179  -0.00001   0.00000   0.00000   9.87684
   Y15        0.52825   0.00021   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00049   0.00000   0.00000   0.00000   4.60240
    R1        2.93910   0.00001  -0.00022   0.00042   0.00024   2.93933
    R2        2.06799   0.00062   0.00022   0.00139   0.00161   2.06960
    R3        2.07390  -0.00077  -0.00041  -0.00152  -0.00195   2.07195
    R4        2.07323   0.00026   0.00016   0.00049   0.00066   2.07389
    R5        2.83281   0.00217   0.00019   0.00632   0.00650   2.83931
    R6        2.07082  -0.00040  -0.00010  -0.00094  -0.00105   2.06977
    R7        2.07426   0.00018   0.00018   0.00023   0.00041   2.07467
    R8        2.62236  -0.00229  -0.00032  -0.00401  -0.00439   2.61796
    R9        2.63201   0.00785   0.00126   0.01507   0.01631   2.64832
   R10        2.68303  -0.00222  -0.00137  -0.00329  -0.00467   2.67836
   R11        2.03765   0.00125   0.00045   0.00264   0.00309   2.04074
   R12        2.58394  -0.00290   0.00024  -0.00523  -0.00496   2.57898
   R13        1.91912  -0.00127  -0.00035  -0.00213  -0.00247   1.91665
   R14        2.54763   0.00075  -0.00045   0.00156   0.00115   2.54878
   R15        2.03754   0.00056  -0.00011   0.00159   0.00147   2.03902
   R16        4.57433   0.00137  -0.03582   0.05595   0.02011   4.59444
   R17        2.93861   0.00009  -0.00026   0.00066   0.00042   2.93903
   R18        2.07230  -0.00021  -0.00003  -0.00053  -0.00060   2.07170
   R19        2.06796   0.00064   0.00020   0.00146   0.00168   2.06963
   R20        2.07352   0.00008   0.00008   0.00012   0.00021   2.07373
   R21        2.83218   0.00236   0.00026   0.00699   0.00723   2.83940
   R22        2.07065  -0.00027  -0.00005  -0.00067  -0.00071   2.06994
   R23        2.07478   0.00001   0.00013  -0.00016  -0.00003   2.07475
   R24        2.61590  -0.00001   0.00003   0.00031   0.00027   2.61617
   R25        2.63768   0.00573   0.00090   0.01122   0.01209   2.64977
   R26        2.68073  -0.00266  -0.00138  -0.00380  -0.00518   2.67555
   R27        2.04163  -0.00025  -0.00004  -0.00060  -0.00064   2.04099
   R28        2.58718  -0.00339   0.00005  -0.00612  -0.00606   2.58112
   R29        1.91915  -0.00113  -0.00034  -0.00186  -0.00220   1.91695
   R30        2.55172  -0.00023  -0.00078   0.00019  -0.00054   2.55118
   R31        2.03847   0.00032  -0.00015   0.00105   0.00090   2.03937
   R32        4.57049   0.00137  -0.03577   0.05645   0.02065   4.59114
   R33        2.92495  -0.00089  -0.00022  -0.00314  -0.00338   2.92157
   R34        2.07396  -0.00022  -0.00006  -0.00051  -0.00057   2.07339
   R35        2.07421  -0.00025  -0.00007  -0.00057  -0.00063   2.07358
   R36        2.06697   0.00047   0.00013   0.00109   0.00122   2.06818
   R37        2.83788   0.00322   0.00029   0.00945   0.00974   2.84762
   R38        2.07697   0.00007   0.00007   0.00010   0.00016   2.07713
   R39        2.07711   0.00003   0.00007  -0.00001   0.00006   2.07717
   R40        2.60978   0.00179   0.00021   0.00521   0.00544   2.61522
   R41        2.64650   0.00216   0.00035   0.00386   0.00419   2.65069
   R42        2.66989   0.00095  -0.00074   0.00424   0.00352   2.67342
   R43        2.03942  -0.00006  -0.00024   0.00019  -0.00005   2.03937
   R44        2.59469  -0.00366  -0.00001  -0.00823  -0.00826   2.58643
   R45        1.92013  -0.00123  -0.00030  -0.00212  -0.00242   1.91771
   R46        2.55775  -0.00507  -0.00143  -0.00725  -0.00868   2.54908
   R47        2.04073  -0.00054  -0.00017  -0.00115  -0.00132   2.03941
   R48        4.56478   0.00115  -0.03478   0.05553   0.02076   4.58554
   R49        1.86085  -0.00412  -0.00139  -0.00571  -0.00710   1.85376
   R50        1.78980   0.03637   0.01433   0.06838   0.08270   1.87250
   R51        4.55034  -0.00059  -0.05317   0.04849  -0.00468   4.54566
    A1        1.91889   0.00049   0.00019   0.00241   0.00260   1.92149
    A2        1.93979  -0.00041  -0.00027  -0.00201  -0.00227   1.93752
    A3        1.95106  -0.00007  -0.00011  -0.00007  -0.00020   1.95086
    A4        1.88680  -0.00008   0.00008  -0.00086  -0.00077   1.88603
    A5        1.87689  -0.00018   0.00004  -0.00084  -0.00081   1.87609
    A6        1.88810   0.00026   0.00008   0.00136   0.00146   1.88956
    A7        1.92880   0.00403   0.00146   0.01701   0.01842   1.94721
    A8        1.91680  -0.00123  -0.00028  -0.00294  -0.00333   1.91346
    A9        1.92312  -0.00140  -0.00043  -0.00859  -0.00896   1.91415
   A10        1.89644  -0.00066  -0.00079   0.00439   0.00356   1.90000
   A11        1.93736  -0.00157  -0.00025  -0.00911  -0.00930   1.92806
   A12        1.85989   0.00069   0.00024  -0.00133  -0.00111   1.85878
   A13        2.31249  -0.00097  -0.00133  -0.00302  -0.00432   2.30817
   A14        2.14688  -0.00082   0.00047  -0.00394  -0.00337   2.14351
   A15        1.81961   0.00177   0.00091   0.00664   0.00740   1.82701
   A16        1.93809  -0.00509  -0.00166  -0.01767  -0.01949   1.91860
   A17        2.20734   0.00289   0.00138   0.01005   0.01145   2.21879
   A18        2.13774   0.00221   0.00028   0.00768   0.00797   2.14572
   A19        1.90585   0.00046  -0.00031   0.00482   0.00441   1.91026
   A20        2.18112   0.00071   0.00043   0.00246   0.00293   2.18405
   A21        2.19621  -0.00117  -0.00012  -0.00729  -0.00737   2.18884
   A22        1.94144  -0.00526  -0.00152  -0.01878  -0.02036   1.92108
   A23        2.14843   0.00264   0.00080   0.00941   0.01020   2.15863
   A24        2.19324   0.00261   0.00072   0.00923   0.00995   2.20319
   A25        1.81908   0.00817   0.00263   0.02617   0.02872   1.84780
   A26        2.12717  -0.00032  -0.00241   0.00091  -0.00160   2.12557
   A27        2.31925  -0.00801  -0.00004  -0.03006  -0.03005   2.28919
   A28        1.93866  -0.00049  -0.00031  -0.00207  -0.00237   1.93629
   A29        1.91987   0.00042   0.00029   0.00155   0.00183   1.92171
   A30        1.95051  -0.00010  -0.00009  -0.00026  -0.00036   1.95015
   A31        1.88709   0.00000   0.00007  -0.00044  -0.00036   1.88673
   A32        1.88632   0.00039   0.00002   0.00281   0.00283   1.88915
   A33        1.87918  -0.00021   0.00002  -0.00156  -0.00155   1.87763
   A34        1.93111   0.00417   0.00141   0.01811   0.01948   1.95059
   A35        1.91227  -0.00104  -0.00006  -0.00339  -0.00350   1.90877
   A36        1.92679  -0.00169  -0.00062  -0.00883  -0.00940   1.91738
   A37        1.90041  -0.00121  -0.00057  -0.00212  -0.00270   1.89770
   A38        1.93436  -0.00124  -0.00032  -0.00532  -0.00559   1.92878
   A39        1.85722   0.00085   0.00011   0.00083   0.00089   1.85811
   A40        2.30454  -0.00078  -0.00027  -0.00446  -0.00475   2.29979
   A41        2.15591  -0.00104  -0.00050  -0.00384  -0.00424   2.15167
   A42        1.81900   0.00178   0.00083   0.00709   0.00775   1.82675
   A43        1.93980  -0.00530  -0.00166  -0.01717  -0.01893   1.92087
   A44        2.21066   0.00238   0.00226   0.00503   0.00729   2.21795
   A45        2.13254   0.00293  -0.00066   0.01249   0.01182   2.14436
   A46        1.90744   0.00001  -0.00036   0.00245   0.00199   1.90943
   A47        2.18042   0.00093   0.00046   0.00360   0.00412   2.18454
   A48        2.19528  -0.00094  -0.00011  -0.00606  -0.00613   2.18916
   A49        1.93512  -0.00363  -0.00118  -0.01353  -0.01473   1.92039
   A50        2.15381   0.00169   0.00071   0.00592   0.00665   2.16045
   A51        2.19420   0.00193   0.00046   0.00758   0.00805   2.20226
   A52        1.82275   0.00717   0.00240   0.02234   0.02459   1.84733
   A53        2.14496  -0.00159  -0.00091  -0.00637  -0.00754   2.13741
   A54        2.31070  -0.00571  -0.00137  -0.01899  -0.02040   2.29031
   A55        1.94573  -0.00022  -0.00010  -0.00078  -0.00088   1.94485
   A56        1.94480  -0.00034  -0.00012  -0.00130  -0.00143   1.94338
   A57        1.91884   0.00017   0.00009   0.00010   0.00020   1.91904
   A58        1.89782   0.00046  -0.00007   0.00395   0.00387   1.90169
   A59        1.87688  -0.00006   0.00011  -0.00120  -0.00108   1.87580
   A60        1.87720   0.00001   0.00012  -0.00074  -0.00063   1.87657
   A61        1.93796   0.00561   0.00092   0.02618   0.02711   1.96507
   A62        1.91548  -0.00182  -0.00036  -0.00829  -0.00867   1.90680
   A63        1.91510  -0.00174  -0.00032  -0.00709  -0.00748   1.90763
   A64        1.91842  -0.00162  -0.00021  -0.00541  -0.00561   1.91282
   A65        1.91923  -0.00160  -0.00017  -0.00467  -0.00485   1.91438
   A66        1.85591   0.00092   0.00010  -0.00213  -0.00211   1.85380
   A67        2.26196   0.00481   0.00110   0.01746   0.01857   2.28053
   A68        2.19781  -0.00380  -0.00121  -0.01642  -0.01765   2.18016
   A69        1.82341  -0.00100   0.00012  -0.00104  -0.00092   1.82249
   A70        1.94191  -0.00471  -0.00119  -0.01503  -0.01620   1.92572
   A71        2.21686   0.00203   0.00114   0.00486   0.00600   2.22286
   A72        2.12438   0.00268   0.00005   0.01017   0.01021   2.13458
   A73        1.89994   0.00291   0.00022   0.01104   0.01123   1.91117
   A74        2.18933  -0.00076   0.00017  -0.00206  -0.00188   2.18745
   A75        2.19392  -0.00214  -0.00039  -0.00898  -0.00936   2.18456
   A76        1.93310  -0.00306  -0.00100  -0.01355  -0.01457   1.91853
   A77        2.14708   0.00174   0.00114   0.00702   0.00816   2.15524
   A78        2.20300   0.00132  -0.00014   0.00654   0.00641   2.20941
   A79        1.82641   0.00587   0.00186   0.01858   0.02045   1.84686
   A80        2.00692  -0.00671   0.00269  -0.02387  -0.02117   1.98575
   A81        2.44745   0.00085  -0.00456   0.00538   0.00079   2.44824
   A82        1.83984   0.00660   0.00765   0.02796   0.03542   1.87526
   A83        2.31847  -0.00668  -0.00356  -0.03061  -0.03436   2.28412
   A84        2.09515   0.00060  -0.00505   0.01344   0.00820   2.10334
   A85        1.83177  -0.00124   0.00247  -0.01240  -0.01006   1.82171
   A86        1.78134  -0.00038   0.00009  -0.00115  -0.00102   1.78032
   A87        1.88181   0.00064  -0.00085   0.00475   0.00391   1.88573
   A88        1.76420  -0.00064  -0.00005  -0.00161  -0.00164   1.76256
   A89        1.86897   0.00078  -0.00069   0.00409   0.00344   1.87241
   A90        2.29095   0.00033  -0.00013   0.00176   0.00159   2.29255
    D1        3.11473   0.00036  -0.00023   0.00721   0.00699   3.12172
    D2        1.02268  -0.00058   0.00001  -0.00709  -0.00705   1.01563
    D3       -1.02096   0.00015   0.00014   0.00138   0.00151  -1.01945
    D4        1.02634   0.00040  -0.00028   0.00799   0.00772   1.03406
    D5       -1.06570  -0.00053  -0.00004  -0.00630  -0.00633  -1.07203
    D6       -3.10934   0.00020   0.00009   0.00216   0.00223  -3.10711
    D7       -1.08526   0.00041  -0.00012   0.00770   0.00758  -1.07769
    D8        3.10588  -0.00053   0.00012  -0.00659  -0.00647   3.09941
    D9        1.06224   0.00020   0.00025   0.00187   0.00209   1.06433
   D10       -1.80267  -0.00023  -0.00024  -0.00891  -0.00919  -1.81187
   D11        1.22402  -0.00039   0.00037  -0.01293  -0.01256   1.21146
   D12        0.30157   0.00030  -0.00020   0.00068   0.00050   0.30208
   D13       -2.95492   0.00015   0.00041  -0.00333  -0.00286  -2.95778
   D14        2.34132  -0.00016  -0.00053  -0.00351  -0.00404   2.33728
   D15       -0.91518  -0.00031   0.00009  -0.00752  -0.00740  -0.92258
   D16        3.00813   0.00089   0.00156   0.02397   0.02532   3.03345
   D17       -0.12924   0.00042   0.00011   0.00811   0.00813  -0.12111
   D18       -0.03410   0.00112   0.00102   0.02786   0.02865  -0.00545
   D19        3.11171   0.00065  -0.00043   0.01200   0.01146   3.12317
   D20       -3.03423  -0.00020  -0.00100  -0.01089  -0.01204  -3.04628
   D21        0.10863  -0.00004  -0.00038  -0.00383  -0.00420   0.10443
   D22        0.02003  -0.00043  -0.00066  -0.01432  -0.01512   0.00490
   D23       -3.12029  -0.00027  -0.00004  -0.00726  -0.00728  -3.12758
   D24        0.03511  -0.00116  -0.00095  -0.02999  -0.03106   0.00405
   D25       -2.92954   0.00047  -0.00193  -0.01202  -0.01371  -2.94325
   D26       -3.11051  -0.00071   0.00043  -0.01486  -0.01471  -3.12522
   D27        0.20803   0.00092  -0.00056   0.00312   0.00263   0.21066
   D28        0.00144  -0.00030   0.00008  -0.00420  -0.00400  -0.00257
   D29       -3.12735   0.00022   0.00062   0.00670   0.00744  -3.11992
   D30       -3.14144  -0.00046  -0.00054  -0.01133  -0.01186   3.12988
   D31        0.01296   0.00006  -0.00001  -0.00043  -0.00042   0.01253
   D32       -0.02174   0.00084   0.00050   0.02022   0.02088  -0.00086
   D33        2.91441   0.00045   0.00136   0.00521   0.00656   2.92097
   D34        3.10665   0.00029  -0.00005   0.00898   0.00907   3.11571
   D35       -0.24038  -0.00010   0.00080  -0.00603  -0.00525  -0.24563
   D36        1.60120  -0.00068   0.00188  -0.03645  -0.03456   1.56664
   D37       -2.84764  -0.00185   0.00259  -0.04221  -0.03958  -2.88722
   D38       -0.38684  -0.00126   0.00188  -0.03734  -0.03542  -0.42226
   D39       -1.30537  -0.00077   0.00039  -0.02066  -0.02033  -1.32570
   D40        0.52897  -0.00195   0.00111  -0.02641  -0.02535   0.50362
   D41        2.98977  -0.00135   0.00039  -0.02154  -0.02119   2.96858
   D42       -1.03082  -0.00016   0.00011  -0.00353  -0.00342  -1.03425
   D43        1.06471   0.00030   0.00025   0.00306   0.00329   1.06800
   D44        3.10455  -0.00028  -0.00002  -0.00314  -0.00314   3.10141
   D45       -3.11948  -0.00011   0.00003  -0.00266  -0.00265  -3.12213
   D46       -1.02395   0.00034   0.00017   0.00392   0.00406  -1.01989
   D47        1.01590  -0.00024  -0.00010  -0.00227  -0.00237   1.01353
   D48        1.07734  -0.00007  -0.00014  -0.00157  -0.00169   1.07564
   D49       -3.11032   0.00039   0.00000   0.00502   0.00502  -3.10530
   D50       -1.07047  -0.00019  -0.00027  -0.00118  -0.00141  -1.07188
   D51        1.74653  -0.00007   0.00093  -0.01370  -0.01278   1.73375
   D52       -1.28687   0.00033  -0.00002   0.00339   0.00332  -1.28354
   D53       -0.35609  -0.00059   0.00051  -0.01937  -0.01885  -0.37495
   D54        2.89370  -0.00019  -0.00045  -0.00228  -0.00275   2.89095
   D55       -2.39325  -0.00018   0.00090  -0.01605  -0.01515  -2.40839
   D56        0.85654   0.00021  -0.00006   0.00104   0.00096   0.85750
   D57       -3.01610  -0.00054  -0.00182  -0.01415  -0.01578  -3.03187
   D58        0.14616  -0.00100   0.00071  -0.03373  -0.03299   0.11317
   D59        0.03249  -0.00099  -0.00105  -0.02923  -0.03011   0.00238
   D60       -3.08844  -0.00145   0.00148  -0.04881  -0.04733  -3.13577
   D61        3.04117  -0.00001   0.00139   0.00248   0.00398   3.04515
   D62       -0.10916   0.00003   0.00051   0.00101   0.00151  -0.10765
   D63       -0.01759   0.00039   0.00069   0.01602   0.01688  -0.00072
   D64        3.11526   0.00043  -0.00018   0.01455   0.01441   3.12968
   D65       -0.03502   0.00104   0.00097   0.03076   0.03185  -0.00318
   D66        3.01347  -0.00042   0.00221   0.00051   0.00233   3.01580
   D67        3.08699   0.00147  -0.00135   0.04924   0.04816   3.13514
   D68       -0.14771   0.00002  -0.00011   0.01899   0.01864  -0.12907
   D69       -0.00391   0.00026  -0.00011   0.00280   0.00262  -0.00128
   D70        3.12683   0.00013  -0.00095   0.00094  -0.00013   3.12670
   D71       -3.13667   0.00021   0.00077   0.00422   0.00503  -3.13164
   D72       -0.00593   0.00009  -0.00007   0.00237   0.00228  -0.00365
   D73        0.02311  -0.00070  -0.00049  -0.01971  -0.02042   0.00268
   D74       -3.01259   0.00050  -0.00197   0.01332   0.01132  -3.00127
   D75       -3.10733  -0.00057   0.00038  -0.01779  -0.01757  -3.12490
   D76        0.14016   0.00064  -0.00110   0.01525   0.01418   0.15433
   D77       -1.14614   0.00126  -0.00200   0.04365   0.04156  -1.10458
   D78       -2.99316   0.00223  -0.00278   0.04888   0.04596  -2.94720
   D79        0.85090   0.00175  -0.00214   0.04511   0.04284   0.89374
   D80        1.87324   0.00022  -0.00016   0.00669   0.00668   1.87992
   D81        0.02622   0.00119  -0.00094   0.01192   0.01108   0.03730
   D82       -2.41290   0.00071  -0.00030   0.00815   0.00797  -2.40494
   D83       -1.05947  -0.00014   0.00010  -0.00337  -0.00326  -1.06273
   D84        3.09917  -0.00058   0.00000  -0.00825  -0.00822   3.09095
   D85        1.06585   0.00038   0.00027   0.00324   0.00350   1.06935
   D86        1.06440   0.00006  -0.00015   0.00024   0.00008   1.06448
   D87       -1.06014  -0.00038  -0.00025  -0.00464  -0.00488  -1.06502
   D88       -3.09347   0.00058   0.00002   0.00685   0.00684  -3.08662
   D89       -3.13922  -0.00003  -0.00003  -0.00145  -0.00148  -3.14070
   D90        1.01942  -0.00047  -0.00013  -0.00633  -0.00644   1.01298
   D91       -1.01390   0.00048   0.00014   0.00516   0.00528  -1.00862
   D92        0.03201   0.00008   0.00003   0.00362   0.00365   0.03566
   D93       -3.10801   0.00008   0.00009   0.00420   0.00427  -3.10374
   D94        2.15483   0.00041   0.00005   0.00688   0.00693   2.16176
   D95       -0.98519   0.00041   0.00010   0.00745   0.00755  -0.97764
   D96       -2.09090  -0.00037  -0.00005  -0.00165  -0.00171  -2.09260
   D97        1.05227  -0.00036   0.00000  -0.00108  -0.00109   1.05118
   D98       -3.13767   0.00001  -0.00001   0.00116   0.00114  -3.13653
   D99        0.01204   0.00004  -0.00008   0.00053   0.00045   0.01249
   D100       0.00261   0.00000  -0.00006   0.00067   0.00060   0.00320
   D101      -3.13087   0.00003  -0.00012   0.00004  -0.00009  -3.13095
   D102       3.13944  -0.00008  -0.00006  -0.00263  -0.00268   3.13676
   D103      -0.00153  -0.00001  -0.00001  -0.00133  -0.00133  -0.00286
   D104      -0.00090  -0.00008  -0.00002  -0.00219  -0.00222  -0.00311
   D105       3.14131  -0.00001   0.00003  -0.00089  -0.00087   3.14045
   D106      -0.00331   0.00006   0.00011   0.00105   0.00117  -0.00214
   D107       3.07911   0.00018  -0.00023   0.00247   0.00224   3.08135
   D108       3.13066   0.00003   0.00017   0.00162   0.00180   3.13246
   D109      -0.07011   0.00015  -0.00016   0.00304   0.00287  -0.06724
   D110      -0.00118   0.00012   0.00009   0.00303   0.00310   0.00192
   D111      -3.14061   0.00005   0.00004  -0.00042  -0.00040  -3.14101
   D112       3.13979   0.00006   0.00004   0.00172   0.00176   3.14155
   D113       0.00036  -0.00002  -0.00001  -0.00173  -0.00174  -0.00138
   D114       0.00268  -0.00011  -0.00011  -0.00245  -0.00256   0.00011
   D115      -3.05502   0.00007  -0.00020  -0.00299  -0.00321  -3.05824
   D116      -3.14116  -0.00003  -0.00006   0.00113   0.00107  -3.14009
   D117       0.08432   0.00015  -0.00015   0.00059   0.00043   0.08475
   D118      -0.98230   0.00069  -0.00124   0.00644   0.00524  -0.97706
   D119       0.90444  -0.00091   0.00139  -0.00748  -0.00616   0.89829
   D120       3.08183  -0.00017   0.00015  -0.00148  -0.00134   3.08049
   D121       2.06973   0.00092  -0.00122   0.00845   0.00727   2.07700
   D122      -2.32671  -0.00068   0.00141  -0.00547  -0.00412  -2.33084
   D123      -0.14932   0.00006   0.00017   0.00053   0.00069  -0.14863
   D124      -1.59364  -0.00202   0.00237  -0.03019  -0.02789  -1.62153
   D125       2.72643  -0.00126   0.00026  -0.02009  -0.01979   2.70665
   D126       0.58860  -0.00150   0.00130  -0.02416  -0.02287   0.56573
   D127       1.24697   0.00175  -0.00089   0.02899   0.02804   1.27501
   D128      -0.71614   0.00251  -0.00300   0.03908   0.03615  -0.68000
   D129      -2.85398   0.00227  -0.00197   0.03501   0.03306  -2.82092
         Item               Value     Threshold  Converged?
 Maximum Force            0.036371     0.000450     NO 
 RMS     Force            0.002959     0.000300     NO 
 Maximum Displacement     0.212502     0.001800     NO 
 RMS     Displacement     0.050974     0.001200     NO 
 Predicted change in Energy=-4.142552D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648128    3.075850
      2          6           0       -2.833309   -3.522730    1.913550
      3          6           0       -1.596799   -2.921269    1.307924
      4          6           0       -1.379661   -2.229528    0.127422
      5          7           0       -0.371440   -2.861138    1.985338
      6          6           0        0.527356   -2.157593    1.237208
      7          7           0       -0.046969   -1.748761    0.087361
      8          6           0       -2.046017    4.208493    2.700645
      9          6           0       -2.025881    4.468872    1.167462
     10          6           0       -0.970043    3.652223    0.477577
     11          6           0       -1.038803    2.464115   -0.229726
     12          7           0        0.400771    3.933390    0.566848
     13          6           0        1.107852    2.948647   -0.062372
     14          7           0        0.263930    2.022728   -0.565397
     15          6           0        5.226600    0.279537    2.435484
     16          6           0        5.926875   -0.070952    1.102450
     17          6           0        4.956816   -0.207635   -0.042556
     18          6           0        3.584444   -0.034983   -0.087311
     19          7           0        5.307302   -0.561697   -1.353785
     20          6           0        4.182838   -0.598458   -2.133213
     21          7           0        3.100337   -0.280927   -1.393665
     22          1           0       -4.295051   -3.097372    3.485688
     23          1           0       -3.630865   -1.638855    2.725591
     24          1           0       -2.661485   -2.560147    3.897031
     25          1           0       -3.596601   -3.622584    1.134421
     26          1           0       -2.627096   -4.536938    2.279852
     27          1           0       -2.086398   -2.068309   -0.673045
     28          1           0       -0.182061   -3.283365    2.887867
     29          1           0        1.550685   -1.988159    1.534420
     30          1           0       -2.238308    3.150891    2.915981
     31          1           0       -2.836779    4.801136    3.172808
     32          1           0       -1.095636    4.487883    3.172810
     33          1           0       -3.002389    4.212389    0.742647
     34          1           0       -1.873166    5.538544    0.972808
     35          1           0       -1.930926    1.922768   -0.508218
     36          1           0        0.801864    4.747696    1.019677
     37          1           0        2.183905    2.941226   -0.144228
     38          1           0        4.695838    1.237553    2.369739
     39          1           0        4.515650   -0.502359    2.730848
     40          1           0        5.968680    0.369130    3.234909
     41          1           0        6.488600   -1.007952    1.223572
     42          1           0        6.669961    0.704238    0.867669
     43          1           0        2.933629    0.251561    0.724466
     44          1           0        6.248570   -0.761825   -1.675956
     45          1           0        4.194057   -0.847416   -3.183253
     46          8           0       -0.772240   -0.331686   -3.488429
     47          1           0       -0.692069   -0.865468   -4.307540
     48          1           0       -1.700746    0.011901   -3.447466
     49         20           0        0.685243   -0.142254   -1.584195
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555428   0.000000
     3  C    2.528832   1.502496   0.000000
     4  C    3.589799   2.641159   1.385367   0.000000
     5  N    3.211129   2.550227   1.401432   2.206194   0.000000
     6  C    4.349891   3.689866   2.258371   2.207604   1.364738
     7  N    4.569144   3.774338   2.294891   1.417325   2.223732
     8  C    6.996054   7.810964   7.278391   6.965172   7.300380
     9  C    7.492575   8.066864   7.403920   6.809394   7.558779
    10  C    7.230050   7.550744   6.655307   5.906386   6.712343
    11  C    6.524015   6.607284   5.628330   4.719537   5.806049
    12  N    7.996094   8.238119   7.178150   6.429976   6.983841
    13  C    7.832682   7.830437   6.606721   5.747803   6.335221
    14  N    6.955894   6.818370   5.604887   4.611190   5.546358
    15  C    9.117416   8.927026   7.620717   7.434060   6.434635
    16  C    9.860648   9.450581   8.048118   7.680859   6.945028
    17  C    9.233261   8.689204   7.220629   6.653411   6.288382
    18  C    8.086792   7.573334   6.092833   5.431802   5.285078
    19  N    9.975829   9.258118   7.766523   7.049191   6.977484
    20  C    9.412526   8.611270   7.116255   6.221917   6.543977
    21  N    8.223716   7.526959   6.027693   5.116750   5.488933
    22  H    1.095183   2.188432   3.471921   4.531072   4.207325
    23  H    1.096427   2.201020   2.791378   3.488166   3.558904
    24  H    1.097454   2.211398   2.822665   3.995289   2.998244
    25  H    2.182618   1.095275   2.126300   2.805258   3.421333
    26  H    2.185048   1.097870   2.148613   3.393109   2.825425
    27  H    4.009328   3.060016   2.211671   1.079915   3.261390
    28  H    3.269954   2.834732   2.151469   3.188240   1.014248
    29  H    5.211979   4.660264   3.290692   3.259575   2.158700
    30  H    5.913312   6.774666   6.314151   6.120641   6.363630
    31  H    7.469980   8.418580   8.040578   7.799219   8.136242
    32  H    7.494639   8.293080   7.656664   7.380967   7.479483
    33  H    7.256466   7.825066   7.292757   6.671585   7.648592
    34  H    8.586479   9.160434   8.470957   7.829506   8.592732
    35  H    5.987542   6.027662   5.184083   4.236685   5.615655
    36  H    8.743526   9.078185   8.040504   7.364566   7.759092
    37  H    8.521364   8.437394   7.125400   6.285658   6.688219
    38  H    8.993566   8.919442   7.617121   7.345769   6.528732
    39  H    8.193357   7.987354   6.725911   6.672004   5.477525
    40  H    9.828816   9.714298   8.472100   8.390924   7.224485
    41  H   10.178085   9.679781   8.309126   8.037619   7.146659
    42  H   10.825928  10.453386   9.037559   8.599498   7.971351
    43  H    7.338409   6.994052   5.561659   5.011659   4.711918
    44  H   10.905420  10.148285   8.666981   7.974724   7.850906
    45  H    9.992448   9.083974   7.616138   6.628509   7.184231
    46  O    7.434919   6.603949   5.512789   4.128576   6.043252
    47  H    8.058531   7.095627   6.048000   4.690664   6.609525
    48  H    7.243165   6.520492   5.588204   4.231657   6.287827
    49  Ca   6.675016   6.003504   4.614651   3.398555   4.609824
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348756   0.000000
     8  C    7.020751   6.805462   0.000000
     9  C    7.101684   6.613748   1.555266   0.000000
    10  C    6.047579   5.493174   2.531637   1.502547   0.000000
    11  C    5.095580   4.339655   3.555898   2.635433   1.384416
    12  N    6.129068   5.719897   3.258149   2.556583   1.402197
    13  C    5.300902   4.839594   4.378169   3.693759   2.259251
    14  N    4.560029   3.840166   4.558558   3.772221   2.294720
    15  C    5.427556   6.118677   8.270306   8.470944   7.321667
    16  C    5.790254   6.287469   9.188845   9.157541   7.862569
    17  C    5.006021   5.237348   8.721640   8.490696   7.092018
    18  C    3.950394   4.019292   7.581680   7.303075   5.887099
    19  N    5.666393   5.670471   9.657350   9.243315   7.779208
    20  C    5.210872   4.913798   9.234262   8.667207   7.171938
    21  N    4.130811   3.775382   7.962614   7.442988   5.961478
    22  H    5.403190   5.604782   7.684407   8.232336   8.103175
    23  H    4.446929   4.451589   6.058370   6.504466   6.334749
    24  H    4.171979   4.691228   6.901060   7.567143   7.290212
    25  H    4.377646   4.148184   8.135301   8.242567   7.762285
    26  H    4.086435   4.386114   8.774810   9.094146   8.547302
    27  H    3.238634   2.199909   7.126125   6.791602   5.940932
    28  H    2.120215   3.196263   7.722520   8.152094   7.384633
    29  H    1.079002   2.168822   7.259122   7.390517   6.267767
    30  H    6.216685   6.067095   1.096297   2.199890   2.793858
    31  H    7.967927   7.759135   1.095203   2.188463   3.474043
    32  H    7.109361   7.036720   1.097371   2.210688   2.824603
    33  H    7.299340   6.685747   2.179086   1.095363   2.124730
    34  H    8.066160   7.564642   2.187312   1.097911   2.149206
    35  H    5.073363   4.169429   3.941394   3.049519   2.210453
    36  H    6.914166   6.617680   3.350645   2.845299   2.152577
    37  H    5.536287   5.198693   5.252762   4.666533   3.292347
    38  H    5.494168   6.051573   7.374862   7.554362   6.443067
    39  H    4.569163   5.418398   8.077655   8.363549   7.240899
    40  H    6.323222   7.112000   8.902893   9.219285   8.156436
    41  H    6.071103   6.674836  10.111020  10.123988   8.826387
    42  H    6.786622   7.193277   9.571200   9.480507   8.198321
    43  H    3.443410   3.645703   6.660290   6.525235   5.183061
    44  H    6.570159   6.611894  10.614088  10.193712   8.730974
    45  H    5.890818   5.430989   9.955953   9.267107   7.766362
    46  O    5.230156   3.914127   7.780769   6.803991   5.624932
    47  H    5.822441   4.528964   8.757449   7.759503   6.586665
    48  H    5.622928   4.281344   7.451836   6.424007   5.402947
    49  Ca   3.470856   2.431275   6.689442   6.015338   4.624818
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205827   0.000000
    13  C    2.207013   1.365870   0.000000
    14  N    1.415842   2.225159   1.350024   0.000000
    15  C    7.150595   6.334909   5.507042   6.055749   0.000000
    16  C    7.531396   6.845396   5.804978   6.263718   1.546029
    17  C    6.566638   6.186842   4.977653   5.222171   2.539842
    18  C    5.257393   5.129491   3.877650   3.935550   3.026565
    19  N    7.119838   6.925943   5.623667   5.721574   3.882363
    20  C    6.345719   6.490917   5.130874   4.968552   4.767946
    21  N    5.101224   5.375104   4.021503   3.746740   4.415597
    22  H    7.438924   8.944383   8.850675   7.963104  10.157179
    23  H    5.682169   7.208618   7.160541   6.277517   9.067474
    24  H    6.701226   7.914136   7.760901   7.033779   8.510100
    25  H    6.741745   8.567021   8.169777   7.047171   9.734895
    26  H    7.604959   9.156900   8.687337   7.712502   9.214293
    27  H    4.672992   6.613905   5.978796   4.719344   8.285848
    28  H    6.594462   7.603182   7.014681   6.346539   6.492498
    29  H    5.444301   6.109275   5.207485   4.706611   4.412110
    30  H    3.435978   3.618766   4.484225   4.433275   8.012515
    31  H    4.502403   4.245673   5.427543   5.595366   9.273974
    32  H    3.959309   3.055770   4.206068   4.679701   7.630498
    33  H    2.803149   3.419100   4.374835   4.144205   9.276276
    34  H    3.405049   2.812847   4.082356   4.392517   8.955627
    35  H    1.080044   3.261162   3.238113   2.197874   7.911749
    36  H    3.188073   1.014408   2.121565   3.198012   6.445715
    37  H    3.258956   2.160923   1.079187   2.169637   4.795570
    38  H    6.414654   5.381966   4.660112   5.373391   1.097190
    39  H    6.958227   6.425807   5.596839   5.942930   1.097292
    40  H    8.093051   7.129103   6.415108   7.051303   1.094435
    41  H    8.416004   7.868279   6.801527   7.150661   2.172326
    42  H    7.982888   7.058376   6.069547   6.695471   2.172949
    43  H    4.646084   4.471698   3.350649   3.453704   2.861133
    44  H    8.099635   7.827642   6.542036   6.693505   4.362659
    45  H    6.860932   7.162988   5.802987   5.526012   5.822918
    46  O    4.301941   6.001008   5.102273   3.893717   8.452953
    47  H    5.275880   6.926976   5.984032   4.822784   9.044891
    48  H    4.099435   5.992426   5.288814   4.026127   9.092241
    49  Ca   3.405889   4.617227   3.471053   2.429527   6.079445
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506895   0.000000
    18  C    2.627510   1.383914   0.000000
    19  N    2.580269   1.402684   2.202186   0.000000
    20  C    3.713414   2.263323   2.204834   1.368678   0.000000
    21  N    3.776771   2.297256   1.414711   2.225110   1.348913
    22  H   10.923682  10.314850   9.177745  11.047865  10.473358
    23  H    9.820555   9.135606   7.908571   9.883946   9.259825
    24  H    9.368335   8.893434   7.827072   9.750201   9.330424
    25  H   10.164237   9.284831   8.119785   9.738566   8.963394
    26  H    9.721200   9.036158   8.028342   9.589604   9.020086
    27  H    8.447151   7.312078   6.052763   7.576284   6.602717
    28  H    7.129265   6.667500   5.795708   7.451992   7.174421
    29  H    4.797220   4.154377   3.252858   4.948604   4.723455
    30  H    8.963224   8.473632   7.285189   9.431353   8.987941
    31  H   10.238421   9.806451   8.674591  10.750631  10.323977
    32  H    8.624676   8.307746   7.279275   9.326625   9.049145
    33  H    9.910007   9.137949   7.881330   9.810091   9.112755
    34  H    9.608532   8.983217   7.872328   9.704900   9.164351
    35  H    8.265241   7.224711   5.867644   7.699317   6.809941
    36  H    7.035052   6.553417   5.642888   7.356761   7.067748
    37  H    4.963592   4.196987   3.289767   4.846556   4.525611
    38  H    2.198558   2.824153   2.981885   4.180408   4.889854
    39  H    2.197578   2.823695   3.004598   4.161064   4.876380
    40  H    2.177797   3.478261   4.109140   4.728632   5.739528
    41  H    1.099170   2.142417   3.331548   2.870083   4.092949
    42  H    1.099190   2.143569   3.313436   2.897290   4.109512
    43  H    3.034207   2.211893   1.079189   3.258041   3.232550
    44  H    2.881030   2.154936   3.185854   1.014807   2.122033
    45  H    4.687516   3.294708   3.258302   2.160533   1.079208
    46  O    8.125410   6.686667   5.535009   6.447514   5.143984
    47  H    8.585434   7.108639   6.065360   6.693982   5.344503
    48  H    8.881959   7.480959   6.263071   7.336569   6.059402
    49  Ca   5.890488   4.541725   3.264588   4.646767   3.569693
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.296893   0.000000
    23  H    8.007579   1.773743   0.000000
    24  H    8.147692   1.768150   1.777849   0.000000
    25  H    7.899801   2.508414   2.543261   3.104066   0.000000
    26  H    8.025698   2.511667   3.099213   2.554242   1.757270
    27  H    5.533195   4.819978   3.757730   4.632302   2.821953
    28  H    6.174163   4.160369   3.824264   2.772904   3.853404
    29  H    3.726894   6.261824   5.328167   4.863278   5.415339
    30  H    7.671476   6.602692   4.991706   5.810120   7.134344
    31  H    9.051486   8.038089   6.504157   7.398900   8.700081
    32  H    7.823071   8.238340   6.645624   7.256109   8.728662
    33  H    7.873817   7.913776   6.210000   7.478877   7.867234
    34  H    8.012625   9.314458   7.594525   8.646463   9.323229
    35  H    5.563622   6.836826   5.102203   6.327438   6.018610
    36  H    6.032764   9.674960   7.959100   8.583620   9.456281
    37  H    3.575362   9.571720   7.938800   8.371062   8.839275
    38  H    4.360575  10.043555   8.816707   8.419343   9.690793
    39  H    4.366205   9.215875   8.225410   7.556834   8.837024
    40  H    5.483945  10.836222   9.820523   9.137768  10.575463
    41  H    4.342675  11.214722  10.249764   9.658195  10.418998
    42  H    4.338940  11.896965  10.726089  10.339687  11.144274
    43  H    2.190391   8.431697   7.118339   7.019698   7.604009
    44  H    3.197237  11.969349  10.851084  10.662139  10.630595
    45  H    2.172501  11.027332   9.837186  10.003115   9.329427
    46  O    4.403120   8.288397   6.963797   7.942310   6.338593
    47  H    4.818163   8.871150   7.661566   8.606133   6.756696
    48  H    5.230128   8.029111   6.675102   7.840923   6.147961
    49  Ca   2.426563   7.696738   6.280355   6.862261   6.151240
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886655   0.000000
    28  H    2.814129   4.216985   0.000000
    29  H    4.950333   4.255315   2.551820   0.000000
    30  H    7.723893   6.335947   6.754894   6.532612   0.000000
    31  H    9.383015   7.908409   8.513981   8.247951   1.774102
    32  H    9.197290   7.665238   7.829950   7.185156   1.777417
    33  H    8.891263   6.503106   8.291112   7.733317   2.536528
    34  H   10.187841   7.785789   9.184409   8.287908   3.100022
    35  H    7.070063   3.997504   6.457225   5.620440   3.650740
    36  H    9.977486   7.593766   8.303986   6.796870   3.922805
    37  H    9.216552   6.603830   7.316893   5.245728   5.381896
    38  H    9.326209   8.135476   6.670911   4.582026   7.213988
    39  H    8.215841   7.591161   5.461423   3.525629   7.680915
    40  H    9.943289   9.278873   7.161897   5.288398   8.671479
    41  H    9.831855   8.846022   7.241899   5.043851   9.814232
    42  H   10.765661   9.313144   8.181222   5.822418   9.462502
    43  H    7.501373   5.703990   5.184933   2.754070   6.321217
    44  H   10.424842   8.496142   8.278868   5.820698  10.412604
    45  H    9.486106   6.872833   7.870372   5.526766   9.724322
    46  O    7.375479   3.559390   7.051090   5.776582   7.436004
    47  H    7.785741   4.074375   7.607906   6.357585   8.408403
    48  H    7.372396   3.489041   7.300796   6.276243   7.115875
    49  Ca   6.724262   3.495980   5.533366   3.725871   6.296311
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769098   0.000000
    33  H    2.505939   3.101177   0.000000
    34  H    2.512434   2.558994   1.756931   0.000000
    35  H    4.759782   4.563715   2.820472   3.907762   0.000000
    36  H    4.228305   2.881665   3.851707   2.789879   4.216968
    37  H    6.298354   4.914293   5.412952   4.945063   4.254595
    38  H    8.371641   6.689599   8.411883   7.975070   7.257145
    39  H    9.076377   7.522259   9.094103   8.966615   7.611251
    40  H    9.858126   8.177563  10.072839   9.660977   8.878545
    41  H   11.158303   9.566837  10.842607  10.622552   9.081665
    42  H   10.605487   8.940590  10.289661   9.816648   8.795063
    43  H    7.745362   6.338438   7.136162   7.149765   5.289266
    44  H   11.704727  10.247309  10.778344  10.614763   8.687624
    45  H   11.033509   9.841027   9.633440   9.739842   7.234995
    46  O    8.659114   8.228301   6.597286   7.454815   3.912387
    47  H    9.626307   9.207436   7.525065   8.383819   4.872769
    48  H    8.249568   8.014277   6.074160   7.079006   3.513342
    49  Ca   7.711733   6.873049   6.162446   6.734625   3.502340
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.555004   0.000000
    38  H    5.413576   3.941109   0.000000
    39  H    6.654577   5.055826   1.786102   0.000000
    40  H    7.125663   5.688476   1.767145   1.767729   0.000000
    41  H    8.093703   5.999774   3.093540   2.533778   2.492418
    42  H    7.127918   5.113976   2.537283   3.093278   2.491569
    43  H    4.984657   2.924212   2.604704   2.663974   3.940518
    44  H    8.202918   5.707914   4.772435   4.742389   5.047176
    45  H    7.776688   5.256443   5.952697   5.932881   6.769200
    46  O    6.971437   5.534837   8.165813   8.165189   9.546434
    47  H    7.881541   6.332086   8.833928   8.763053  10.137965
    48  H    6.974681   5.880717   8.732604   8.779499  10.178498
    49  Ca   5.541242   3.718513   5.798476   5.781115   7.169378
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.758168   0.000000
    43  H    3.804379   3.766378   0.000000
    44  H    2.919838   2.965963   4.216374   0.000000
    45  H    4.970997   4.994767   4.250493   2.549567   0.000000
    46  O    8.682171   8.685337   5.641110   7.263736   5.002321
    47  H    9.065071   9.134892   6.301946   7.423507   5.013839
    48  H    9.482831   9.442905   6.240182   8.180986   5.962964
    49  Ca   6.504763   6.522656   3.246574   5.598473   3.919951
                   46         47         48         49
    46  O    0.000000
    47  H    0.980966   0.000000
    48  H    0.990885   1.589633   0.000000
    49  Ca   2.405462   3.136341   3.031251   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.734993   -2.833581   -1.642708
      2          6           0        3.920534   -3.673980   -0.618139
      3          6           0        2.569664   -3.069858   -0.357985
      4          6           0        2.065158   -2.339408    0.705574
      5          7           0        1.547944   -3.052695   -1.317049
      6          6           0        0.488831   -2.336328   -0.839967
      7          7           0        0.760695   -1.877711    0.398945
      8          6           0        3.305826    4.011091   -1.872319
      9          6           0        2.908148    4.326189   -0.402143
     10          6           0        1.719950    3.519051    0.038721
     11          6           0        1.619745    2.358364    0.786634
     12          7           0        0.411465    3.776065   -0.394830
     13          6           0       -0.422791    2.804047    0.079301
     14          7           0        0.277060    1.909711    0.809326
     15          6           0       -3.786111   -0.015257   -3.247427
     16          6           0       -4.790355   -0.328051   -2.114352
     17          6           0       -4.130532   -0.408725   -0.761998
     18          6           0       -2.812237   -0.213845   -0.388716
     19          7           0       -4.790335   -0.720586    0.435885
     20          6           0       -3.891613   -0.712247    1.468119
     21          7           0       -2.662469   -0.405232    1.004966
     22          1           0        5.721202   -3.283475   -1.798960
     23          1           0        4.882179   -1.808735   -1.281906
     24          1           0        4.235654   -2.786171   -2.618833
     25          1           0        4.469598   -3.734156    0.327660
     26          1           0        3.816522   -4.703725   -0.984371
     27          1           0        2.552643   -2.138796    1.648087
     28          1           0        1.588542   -3.509970   -2.221455
     29          1           0       -0.431091   -2.193199   -1.385405
     30          1           0        3.551266    2.949447   -1.992897
     31          1           0        4.184893    4.598229   -2.158642
     32          1           0        2.498957    4.258894   -2.573588
     33          1           0        3.751843    4.099964    0.258781
     34          1           0        2.706082    5.399747   -0.292359
     35          1           0        2.419243    1.840948    1.296124
     36          1           0        0.129183    4.567376   -0.963308
     37          1           0       -1.485915    2.783314   -0.105039
     38          1           0       -3.293339    0.952419   -3.090568
     39          1           0       -3.019857   -0.796447   -3.328967
     40          1           0       -4.309567    0.034256   -4.207287
     41          1           0       -5.299657   -1.277191   -2.333260
     42          1           0       -5.572837    0.443771   -2.099121
     43          1           0       -1.983619    0.053079   -1.026518
     44          1           0       -5.780725   -0.923188    0.524836
     45          1           0       -4.158999   -0.923365    2.492143
     46          8           0        0.577054   -0.321960    3.985908
     47          1           0        0.301217   -0.827044    4.780325
     48          1           0        1.485157    0.033925    4.160688
     49         20           0       -0.369039   -0.223293    1.776515
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1813246      0.1433622      0.1115273
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1899.2667353738 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12517 LenP2D=   48462.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.72D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000107    0.000545   -0.000656 Ang=   0.10 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11161124     A.U. after   10 cycles
            NFock= 10  Conv=0.93D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12517 LenP2D=   48462.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000075667    0.000789294    0.000812032
      3        6          -0.001005524    0.000717040    0.001178838
      4        6           0.003885839   -0.000011135    0.001807442
      5        7          -0.000830437   -0.001217615    0.001597401
      6        6           0.000634470   -0.000073057   -0.003467509
      7        7          -0.004812550    0.000445189   -0.001462608
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000124301   -0.000171574    0.000818825
     10        6          -0.000022074    0.000110289    0.002174554
     11        6           0.003456538    0.000081223   -0.001263310
     12        7          -0.000769345    0.001274105    0.000685650
     13        6          -0.001041586   -0.001720423   -0.002067857
     14        7          -0.003114862    0.000455685    0.000235588
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000685855   -0.000229653   -0.000394395
     17        6          -0.000142014    0.000358634    0.000763727
     18        6          -0.001874805   -0.000116473   -0.001357363
     19        7           0.002280840   -0.000326569    0.000813216
     20        6          -0.001502642    0.001224678    0.003139575
     21        7           0.001349022   -0.000712155   -0.001910121
     22        1           0.000011797   -0.000143801   -0.000122126
     23        1          -0.000043810   -0.000004148    0.000093641
     24        1           0.000007005    0.000006742    0.000043592
     25        1           0.000144244    0.000103259   -0.000078533
     26        1           0.000201765   -0.000307956    0.000003503
     27        1           0.000564802    0.000207902    0.000064005
     28        1          -0.000426545   -0.000170015   -0.000020150
     29        1          -0.000252907   -0.000064067   -0.000423257
     30        1          -0.000035156   -0.000029261    0.000098130
     31        1          -0.000065793    0.000092266   -0.000185610
     32        1          -0.000003010    0.000036824    0.000012281
     33        1           0.000071007   -0.000039600   -0.000234083
     34        1           0.000227454    0.000163860    0.000030452
     35        1           0.000487507   -0.000319379    0.000655672
     36        1          -0.000358557    0.000110397   -0.000064652
     37        1          -0.000291304   -0.000049627   -0.000448329
     38        1          -0.000163281    0.000000194    0.000105239
     39        1          -0.000134304    0.000092080    0.000100798
     40        1           0.000197543   -0.000058721   -0.000164290
     41        1          -0.000008967   -0.000284064   -0.000278092
     42        1          -0.000024138    0.000191133   -0.000327171
     43        1           0.000016166    0.000076035    0.000002312
     44        1           0.000178199    0.000026267    0.000268744
     45        1          -0.000248488    0.000117563    0.000258665
     46        8          -0.013452489   -0.001796008    0.002626118
     47        1           0.002856917    0.001967315    0.000582321
     48        1           0.010353043   -0.000641429   -0.002421068
     49       20           0.003168780    0.000263652   -0.000778156
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013452489 RMS     0.001784917

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010023789 RMS     0.000971385
 Search for a local minimum.
 Step number   5 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    4    5
 DE= -3.81D-03 DEPred=-4.14D-03 R= 9.20D-01
 TightC=F SS=  1.41D+00  RLast= 2.32D-01 DXNew= 8.4853D-01 6.9668D-01
 Trust test= 9.20D-01 RLast= 2.32D-01 DXMaxT set to 6.97D-01
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00735   0.00783
     Eigenvalues ---    0.00845   0.01373   0.01434   0.01450   0.01834
     Eigenvalues ---    0.01849   0.01855   0.01900   0.01914   0.01921
     Eigenvalues ---    0.02005   0.02093   0.02128   0.02146   0.02274
     Eigenvalues ---    0.02282   0.02283   0.02443   0.02615   0.02853
     Eigenvalues ---    0.03030   0.03357   0.03571   0.04013   0.04093
     Eigenvalues ---    0.04149   0.05212   0.05324   0.05329   0.05347
     Eigenvalues ---    0.05358   0.05396   0.05529   0.05530   0.05567
     Eigenvalues ---    0.05622   0.05840   0.05871   0.06788   0.07975
     Eigenvalues ---    0.08389   0.09255   0.09284   0.09380   0.11339
     Eigenvalues ---    0.11598   0.12484   0.12761   0.12882   0.12956
     Eigenvalues ---    0.13763   0.15447   0.15951   0.15994   0.15998
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16056   0.16271   0.20062   0.20774   0.22056
     Eigenvalues ---    0.22622   0.22724   0.22863   0.22969   0.23361
     Eigenvalues ---    0.23519   0.23628   0.24314   0.24665   0.24715
     Eigenvalues ---    0.24883   0.27346   0.27425   0.27994   0.31896
     Eigenvalues ---    0.32010   0.32115   0.33709   0.33716   0.33758
     Eigenvalues ---    0.33782   0.33843   0.33906   0.34021   0.34023
     Eigenvalues ---    0.34087   0.34097   0.34107   0.34205   0.34237
     Eigenvalues ---    0.34254   0.34389   0.35698   0.35993   0.36192
     Eigenvalues ---    0.36317   0.36340   0.36358   0.39199   0.39618
     Eigenvalues ---    0.40129   0.42638   0.42840   0.43014   0.44972
     Eigenvalues ---    0.45277   0.45420   0.45444   0.45565   0.45580
     Eigenvalues ---    0.48738   0.49561   0.49610   0.52878   0.53613
     Eigenvalues ---    0.54334   0.54847   0.573911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.46357176D-03 EMin= 2.29999792D-03
 Quartic linear search produced a step of -0.00696.
 Iteration  1 RMS(Cart)=  0.03825349 RMS(Int)=  0.00026310
 Iteration  2 RMS(Cart)=  0.00060000 RMS(Int)=  0.00004908
 New curvilinear step failed, DQL= 1.39D-06 SP=-1.02D-02.
 ITry= 1 IFail=1 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03439886 RMS(Int)=  0.00021279
 Iteration  2 RMS(Cart)=  0.00048529 RMS(Int)=  0.00003964
 New curvilinear step failed, DQL= 9.34D-07 SP=-1.15D-02.
 ITry= 2 IFail=1 DXMaxC= 1.93D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03054425 RMS(Int)=  0.00016782
 Iteration  2 RMS(Cart)=  0.00038274 RMS(Int)=  0.00003121
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00003121
 ITry= 3 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522   0.00021   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00045   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00024   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00016   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290  -0.00020   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00030   0.00000   0.00000   0.00000   5.10348
   X15        9.87684  -0.00001   0.00000   0.00000   0.00000   9.87684
   Y15        0.52825   0.00017   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00097   0.00000   0.00000   0.00000   4.60240
    R1        2.93933  -0.00042   0.00000  -0.00171  -0.00134   2.93799
    R2        2.06960   0.00000  -0.00001   0.00034   0.00026   2.06986
    R3        2.07195  -0.00002   0.00001  -0.00047  -0.00039   2.07156
    R4        2.07389   0.00004   0.00000   0.00025   0.00019   2.07408
    R5        2.83931   0.00006  -0.00005   0.00168   0.00129   2.84060
    R6        2.06977  -0.00005   0.00001  -0.00037  -0.00028   2.06948
    R7        2.07467   0.00032   0.00000   0.00104   0.00083   2.07550
    R8        2.61796   0.00115   0.00003   0.00148   0.00121   2.61917
    R9        2.64832  -0.00107  -0.00011   0.00123   0.00089   2.64921
   R10        2.67836  -0.00262   0.00003  -0.00704  -0.00561   2.67274
   R11        2.04074  -0.00039  -0.00002  -0.00044  -0.00037   2.04037
   R12        2.57898   0.00185   0.00003   0.00298   0.00242   2.58140
   R13        1.91665  -0.00003   0.00002  -0.00055  -0.00042   1.91623
   R14        2.54878  -0.00119  -0.00001  -0.00193  -0.00157   2.54721
   R15        2.03902  -0.00037  -0.00001  -0.00072  -0.00059   2.03843
   R16        4.59444   0.00059  -0.00014   0.00715   0.00557   4.60001
   R17        2.93903  -0.00042   0.00000  -0.00158  -0.00125   2.93777
   R18        2.07170   0.00005   0.00000   0.00004   0.00001   2.07171
   R19        2.06963   0.00002  -0.00001   0.00039   0.00031   2.06994
   R20        2.07373   0.00001   0.00000   0.00008   0.00007   2.07380
   R21        2.83940   0.00013  -0.00005   0.00242   0.00187   2.84128
   R22        2.06994   0.00004   0.00000  -0.00004  -0.00002   2.06991
   R23        2.07475   0.00019   0.00000   0.00054   0.00044   2.07519
   R24        2.61617   0.00123   0.00000   0.00280   0.00222   2.61839
   R25        2.64977  -0.00118  -0.00008   0.00010   0.00001   2.64978
   R26        2.67555  -0.00233   0.00004  -0.00620  -0.00494   2.67062
   R27        2.04099  -0.00041   0.00000  -0.00124  -0.00099   2.04000
   R28        2.58112   0.00150   0.00004   0.00202   0.00166   2.58278
   R29        1.91695  -0.00008   0.00002  -0.00062  -0.00048   1.91648
   R30        2.55118  -0.00159   0.00000  -0.00294  -0.00237   2.54881
   R31        2.03937  -0.00026  -0.00001  -0.00054  -0.00044   2.03893
   R32        4.59114   0.00049  -0.00014   0.00732   0.00569   4.59683
   R33        2.92157  -0.00079   0.00002  -0.00374  -0.00298   2.91859
   R34        2.07339   0.00007   0.00000   0.00010   0.00008   2.07347
   R35        2.07358   0.00005   0.00000   0.00001   0.00002   2.07360
   R36        2.06818   0.00001  -0.00001   0.00027   0.00020   2.06839
   R37        2.84762  -0.00114  -0.00007  -0.00140  -0.00118   2.84644
   R38        2.07713   0.00021   0.00000   0.00064   0.00051   2.07764
   R39        2.07717   0.00019   0.00000   0.00057   0.00045   2.07762
   R40        2.61522   0.00150  -0.00004   0.00492   0.00391   2.61913
   R41        2.65069  -0.00159  -0.00003  -0.00261  -0.00212   2.64857
   R42        2.67342  -0.00065  -0.00002  -0.00044  -0.00037   2.67305
   R43        2.03937   0.00001   0.00000   0.00000   0.00000   2.03937
   R44        2.58643   0.00063   0.00006  -0.00081  -0.00060   2.58583
   R45        1.91771   0.00007   0.00002  -0.00032  -0.00024   1.91747
   R46        2.54908  -0.00190   0.00006  -0.00528  -0.00416   2.54491
   R47        2.03941  -0.00028   0.00001  -0.00103  -0.00081   2.03860
   R48        4.58554   0.00061  -0.00014   0.00760   0.00594   4.59148
   R49        1.85376  -0.00132   0.00005  -0.00380  -0.00299   1.85077
   R50        1.87250  -0.01002  -0.00058  -0.00874  -0.00757   1.86493
   R51        4.54566  -0.00044   0.00003  -0.00116  -0.00089   4.54477
    A1        1.92149  -0.00032  -0.00002  -0.00176  -0.00144   1.92005
    A2        1.93752   0.00019   0.00002   0.00092   0.00075   1.93827
    A3        1.95086   0.00006   0.00000   0.00040   0.00031   1.95117
    A4        1.88603   0.00004   0.00001  -0.00007  -0.00004   1.88599
    A5        1.87609   0.00009   0.00001  -0.00001  -0.00001   1.87608
    A6        1.88956  -0.00006  -0.00001   0.00051   0.00042   1.88997
    A7        1.94721   0.00161  -0.00013   0.01251   0.00985   1.95706
    A8        1.91346  -0.00032   0.00002  -0.00103  -0.00081   1.91266
    A9        1.91415  -0.00039   0.00006  -0.00340  -0.00263   1.91152
   A10        1.90000  -0.00060  -0.00002  -0.00243  -0.00198   1.89802
   A11        1.92806  -0.00061   0.00006  -0.00525  -0.00412   1.92393
   A12        1.85878   0.00024   0.00001  -0.00104  -0.00083   1.85795
   A13        2.30817   0.00077   0.00003   0.00309   0.00241   2.31057
   A14        2.14351  -0.00002   0.00002  -0.00006  -0.00009   2.14341
   A15        1.82701  -0.00072  -0.00005  -0.00068  -0.00062   1.82639
   A16        1.91860   0.00163   0.00014   0.00200   0.00175   1.92035
   A17        2.21879  -0.00033  -0.00008   0.00231   0.00176   2.22055
   A18        2.14572  -0.00129  -0.00006  -0.00430  -0.00350   2.14222
   A19        1.91026  -0.00108  -0.00003  -0.00306  -0.00246   1.90780
   A20        2.18405   0.00010  -0.00002  -0.00014  -0.00015   2.18390
   A21        2.18884   0.00098   0.00005   0.00315   0.00255   2.19139
   A22        1.92108   0.00118   0.00014   0.00134   0.00119   1.92228
   A23        2.15863  -0.00030  -0.00007   0.00112   0.00083   2.15946
   A24        2.20319  -0.00088  -0.00007  -0.00251  -0.00207   2.20112
   A25        1.84780  -0.00101  -0.00020   0.00037   0.00010   1.84790
   A26        2.12557   0.00328   0.00001   0.01439   0.01149   2.13706
   A27        2.28919  -0.00227   0.00021  -0.01423  -0.01115   2.27804
   A28        1.93629   0.00019   0.00002   0.00095   0.00079   1.93708
   A29        1.92171  -0.00036  -0.00001  -0.00220  -0.00178   1.91993
   A30        1.95015   0.00004   0.00000   0.00028   0.00021   1.95037
   A31        1.88673   0.00006   0.00000   0.00009   0.00009   1.88681
   A32        1.88915  -0.00004  -0.00002   0.00104   0.00082   1.88997
   A33        1.87763   0.00011   0.00001  -0.00015  -0.00013   1.87750
   A34        1.95059   0.00127  -0.00014   0.01216   0.00956   1.96015
   A35        1.90877  -0.00017   0.00002  -0.00005  -0.00003   1.90875
   A36        1.91738  -0.00038   0.00007  -0.00463  -0.00360   1.91378
   A37        1.89770  -0.00052   0.00002  -0.00316  -0.00251   1.89519
   A38        1.92878  -0.00046   0.00004  -0.00452  -0.00356   1.92521
   A39        1.85811   0.00021  -0.00001  -0.00039  -0.00033   1.85778
   A40        2.29979   0.00072   0.00003   0.00314   0.00243   2.30222
   A41        2.15167   0.00010   0.00003   0.00018   0.00012   2.15180
   A42        1.82675  -0.00079  -0.00005  -0.00094  -0.00083   1.82592
   A43        1.92087   0.00123   0.00013   0.00098   0.00091   1.92178
   A44        2.21795  -0.00040  -0.00005   0.00058   0.00034   2.21829
   A45        2.14436  -0.00082  -0.00008  -0.00149  -0.00134   2.14302
   A46        1.90943  -0.00071  -0.00001  -0.00205  -0.00164   1.90778
   A47        2.18454   0.00002  -0.00003  -0.00001  -0.00004   2.18450
   A48        2.18916   0.00069   0.00004   0.00201   0.00164   2.19080
   A49        1.92039   0.00088   0.00010   0.00109   0.00095   1.92134
   A50        2.16045  -0.00015  -0.00005   0.00109   0.00083   2.16128
   A51        2.20226  -0.00073  -0.00006  -0.00224  -0.00184   2.20041
   A52        1.84733  -0.00061  -0.00017   0.00091   0.00057   1.84790
   A53        2.13741   0.00158   0.00005   0.00583   0.00463   2.14204
   A54        2.29031  -0.00101   0.00014  -0.00776  -0.00601   2.28430
   A55        1.94485   0.00023   0.00001   0.00132   0.00106   1.94591
   A56        1.94338   0.00025   0.00001   0.00131   0.00105   1.94443
   A57        1.91904  -0.00045   0.00000  -0.00284  -0.00227   1.91677
   A58        1.90169  -0.00023  -0.00003  -0.00040  -0.00035   1.90133
   A59        1.87580   0.00010   0.00001   0.00028   0.00024   1.87603
   A60        1.87657   0.00009   0.00000   0.00027   0.00022   1.87679
   A61        1.96507  -0.00023  -0.00019   0.00501   0.00384   1.96891
   A62        1.90680   0.00028   0.00006   0.00029   0.00029   1.90709
   A63        1.90763   0.00022   0.00005   0.00035   0.00032   1.90795
   A64        1.91282  -0.00014   0.00004  -0.00341  -0.00270   1.91012
   A65        1.91438  -0.00014   0.00003  -0.00336  -0.00266   1.91171
   A66        1.85380   0.00002   0.00001   0.00091   0.00074   1.85454
   A67        2.28053   0.00232  -0.00013   0.01367   0.01083   2.29136
   A68        2.18016  -0.00255   0.00012  -0.01539  -0.01221   2.16795
   A69        1.82249   0.00024   0.00001   0.00172   0.00138   1.82387
   A70        1.92572  -0.00006   0.00011  -0.00328  -0.00252   1.92320
   A71        2.22286   0.00001  -0.00004   0.00119   0.00091   2.22377
   A72        2.13458   0.00005  -0.00007   0.00208   0.00159   2.13618
   A73        1.91117  -0.00109  -0.00008  -0.00257  -0.00213   1.90904
   A74        2.18745   0.00024   0.00001   0.00020   0.00017   2.18763
   A75        2.18456   0.00085   0.00007   0.00237   0.00196   2.18652
   A76        1.91853   0.00158   0.00010   0.00351   0.00291   1.92144
   A77        2.15524  -0.00054  -0.00006   0.00007   0.00000   2.15524
   A78        2.20941  -0.00105  -0.00004  -0.00358  -0.00291   2.20650
   A79        1.84686  -0.00066  -0.00014   0.00063   0.00036   1.84722
   A80        1.98575  -0.00095   0.00015  -0.00499  -0.00381   1.98194
   A81        2.44824   0.00162  -0.00001   0.00451   0.00358   2.45182
   A82        1.87526   0.00081  -0.00025   0.01452   0.01115   1.88641
   A83        2.28412  -0.00284   0.00024  -0.02277  -0.01819   2.26593
   A84        2.10334   0.00250  -0.00006   0.01772   0.01391   2.11725
   A85        1.82171  -0.00109   0.00007  -0.00503  -0.00405   1.81765
   A86        1.78032   0.00049   0.00001   0.00269   0.00220   1.78252
   A87        1.88573   0.00027  -0.00003   0.00189   0.00150   1.88722
   A88        1.76256   0.00014   0.00001   0.00238   0.00195   1.76451
   A89        1.87241   0.00048  -0.00002   0.00075   0.00060   1.87301
   A90        2.29255  -0.00056  -0.00001  -0.00370  -0.00301   2.28954
    D1        3.12172   0.00002  -0.00005   0.00258   0.00203   3.12375
    D2        1.01563  -0.00005   0.00005  -0.00179  -0.00137   1.01427
    D3       -1.01945   0.00007  -0.00001   0.00202   0.00162  -1.01783
    D4        1.03406   0.00005  -0.00005   0.00323   0.00253   1.03659
    D5       -1.07203  -0.00002   0.00004  -0.00114  -0.00086  -1.07289
    D6       -3.10711   0.00010  -0.00002   0.00267   0.00212  -3.10498
    D7       -1.07769  -0.00004  -0.00005   0.00166   0.00126  -1.07643
    D8        3.09941  -0.00011   0.00005  -0.00271  -0.00213   3.09728
    D9        1.06433   0.00001  -0.00001   0.00110   0.00085   1.06518
   D10       -1.81187  -0.00024   0.00006  -0.02769  -0.02208  -1.83394
   D11        1.21146   0.00011   0.00009   0.00318   0.00265   1.21410
   D12        0.30208  -0.00003   0.00000  -0.02263  -0.01811   0.28397
   D13       -2.95778   0.00033   0.00002   0.00824   0.00661  -2.95117
   D14        2.33728  -0.00044   0.00003  -0.02830  -0.02260   2.31467
   D15       -0.92258  -0.00008   0.00005   0.00257   0.00212  -0.92046
   D16        3.03345   0.00001  -0.00018   0.02093   0.01655   3.05000
   D17       -0.12111   0.00040  -0.00006   0.02141   0.01707  -0.10404
   D18       -0.00545  -0.00032  -0.00020  -0.00586  -0.00491  -0.01036
   D19        3.12317   0.00007  -0.00008  -0.00538  -0.00438   3.11879
   D20       -3.04628  -0.00024   0.00008  -0.02132  -0.01692  -3.06320
   D21        0.10443  -0.00013   0.00003  -0.01472  -0.01173   0.09270
   D22        0.00490   0.00011   0.00011   0.00251   0.00212   0.00702
   D23       -3.12758   0.00022   0.00005   0.00910   0.00732  -3.12026
   D24        0.00405   0.00040   0.00022   0.00707   0.00590   0.00995
   D25       -2.94325   0.00079   0.00010   0.00673   0.00549  -2.93776
   D26       -3.12522   0.00002   0.00010   0.00656   0.00536  -3.11986
   D27        0.21066   0.00041  -0.00002   0.00622   0.00495   0.21561
   D28       -0.00257   0.00013   0.00003   0.00189   0.00154  -0.00103
   D29       -3.11992   0.00012  -0.00005   0.00402   0.00314  -3.11677
   D30        3.12988   0.00002   0.00008  -0.00475  -0.00370   3.12618
   D31        0.01253   0.00001   0.00000  -0.00262  -0.00210   0.01043
   D32       -0.00086  -0.00032  -0.00015  -0.00539  -0.00447  -0.00534
   D33        2.92097   0.00014  -0.00005  -0.00022  -0.00028   2.92069
   D34        3.11571  -0.00030  -0.00006  -0.00752  -0.00607   3.10964
   D35       -0.24563   0.00016   0.00004  -0.00235  -0.00188  -0.24751
   D36        1.56664  -0.00110   0.00024  -0.03159  -0.02506   1.54157
   D37       -2.88722  -0.00110   0.00028  -0.02962  -0.02344  -2.91067
   D38       -0.42226  -0.00124   0.00025  -0.03087  -0.02447  -0.44673
   D39       -1.32570  -0.00103   0.00014  -0.03523  -0.02804  -1.35374
   D40        0.50362  -0.00103   0.00018  -0.03326  -0.02642   0.47720
   D41        2.96858  -0.00118   0.00015  -0.03451  -0.02745   2.94113
   D42       -1.03425  -0.00006   0.00002  -0.00222  -0.00175  -1.03600
   D43        1.06800  -0.00001  -0.00002   0.00160   0.00125   1.06925
   D44        3.10141  -0.00007   0.00002  -0.00154  -0.00121   3.10020
   D45       -3.12213  -0.00003   0.00002  -0.00152  -0.00121  -3.12334
   D46       -1.01989   0.00003  -0.00003   0.00230   0.00180  -1.01809
   D47        1.01353  -0.00004   0.00002  -0.00084  -0.00067   1.01286
   D48        1.07564   0.00005   0.00001  -0.00004   0.00000   1.07564
   D49       -3.10530   0.00010  -0.00003   0.00378   0.00300  -3.10230
   D50       -1.07188   0.00003   0.00001   0.00063   0.00053  -1.07135
   D51        1.73375   0.00015   0.00009   0.01249   0.01005   1.74380
   D52       -1.28354  -0.00019  -0.00002  -0.01700  -0.01365  -1.29719
   D53       -0.37495  -0.00009   0.00013   0.00695   0.00570  -0.36925
   D54        2.89095  -0.00043   0.00002  -0.02253  -0.01801   2.87294
   D55       -2.40839   0.00022   0.00011   0.01183   0.00956  -2.39884
   D56        0.85750  -0.00012  -0.00001  -0.01765  -0.01414   0.84336
   D57       -3.03187   0.00011   0.00011  -0.01754  -0.01391  -3.04578
   D58        0.11317  -0.00067   0.00023  -0.03999  -0.03178   0.08138
   D59        0.00238   0.00043   0.00021   0.00793   0.00657   0.00895
   D60       -3.13577  -0.00035   0.00033  -0.01452  -0.01131   3.13611
   D61        3.04515   0.00007  -0.00003   0.01647   0.01311   3.05825
   D62       -0.10765   0.00008  -0.00001   0.01197   0.00954  -0.09811
   D63       -0.00072  -0.00027  -0.00012  -0.00648  -0.00530  -0.00602
   D64        3.12968  -0.00026  -0.00010  -0.01098  -0.00887   3.12081
   D65       -0.00318  -0.00043  -0.00022  -0.00652  -0.00546  -0.00863
   D66        3.01580  -0.00082  -0.00002  -0.01484  -0.01194   3.00386
   D67        3.13514   0.00030  -0.00034   0.01481   0.01151  -3.13653
   D68       -0.12907  -0.00009  -0.00013   0.00649   0.00502  -0.12404
   D69       -0.00128   0.00001  -0.00002   0.00266   0.00211   0.00083
   D70        3.12670   0.00002   0.00000  -0.00238  -0.00190   3.12481
   D71       -3.13164   0.00001  -0.00004   0.00719   0.00570  -3.12594
   D72       -0.00365   0.00002  -0.00002   0.00215   0.00170  -0.00196
   D73        0.00268   0.00025   0.00014   0.00228   0.00198   0.00467
   D74       -3.00127   0.00043  -0.00008   0.01018   0.00808  -2.99319
   D75       -3.12490   0.00024   0.00012   0.00744   0.00607  -3.11883
   D76        0.15433   0.00041  -0.00010   0.01534   0.01217   0.16651
   D77       -1.10458   0.00141  -0.00029   0.03671   0.02911  -1.07547
   D78       -2.94720   0.00114  -0.00032   0.03446   0.02725  -2.91996
   D79        0.89374   0.00142  -0.00030   0.03686   0.02919   0.92294
   D80        1.87992   0.00102  -0.00005   0.02713   0.02167   1.90159
   D81        0.03730   0.00075  -0.00008   0.02488   0.01981   0.05711
   D82       -2.40494   0.00103  -0.00006   0.02728   0.02176  -2.38318
   D83       -1.06273   0.00000   0.00002  -0.00046  -0.00034  -1.06307
   D84        3.09095   0.00012   0.00006   0.00032   0.00031   3.09126
   D85        1.06935  -0.00018  -0.00002  -0.00113  -0.00092   1.06843
   D86        1.06448   0.00004   0.00000   0.00088   0.00070   1.06518
   D87       -1.06502   0.00017   0.00003   0.00165   0.00135  -1.06367
   D88       -3.08662  -0.00013  -0.00005   0.00021   0.00012  -3.08650
   D89       -3.14070   0.00002   0.00001   0.00020   0.00017  -3.14053
   D90        1.01298   0.00014   0.00004   0.00098   0.00082   1.01380
   D91       -1.00862  -0.00016  -0.00004  -0.00046  -0.00041  -1.00903
   D92        0.03566  -0.00001  -0.00003   0.00429   0.00340   0.03906
   D93       -3.10374  -0.00003  -0.00003   0.00540   0.00428  -3.09946
   D94        2.16176   0.00010  -0.00005   0.00563   0.00445   2.16621
   D95       -0.97764   0.00008  -0.00005   0.00674   0.00533  -0.97231
   D96       -2.09260  -0.00004   0.00001   0.00284   0.00228  -2.09032
   D97        1.05118  -0.00005   0.00001   0.00394   0.00316   1.05435
   D98       -3.13653  -0.00007  -0.00001  -0.00098  -0.00079  -3.13732
   D99        0.01249   0.00004   0.00000   0.00171   0.00136   0.01386
   D100       0.00320  -0.00006   0.00000  -0.00193  -0.00156   0.00165
   D101      -3.13095   0.00006   0.00000   0.00075   0.00060  -3.13036
   D102       3.13676   0.00013   0.00002   0.00218   0.00177   3.13853
   D103      -0.00286   0.00002   0.00001  -0.00036  -0.00027  -0.00314
   D104      -0.00311   0.00011   0.00002   0.00303   0.00244  -0.00067
   D105       3.14045   0.00001   0.00001   0.00048   0.00039   3.14084
   D106      -0.00214   0.00000  -0.00001   0.00016   0.00013  -0.00202
   D107       3.08135   0.00020  -0.00002   0.00235   0.00187   3.08321
   D108       3.13246  -0.00011  -0.00001  -0.00236  -0.00190   3.13055
   D109      -0.06724   0.00009  -0.00002  -0.00017  -0.00016  -0.06740
   D110       0.00192  -0.00011  -0.00002  -0.00309  -0.00250  -0.00058
   D111      -3.14101  -0.00008   0.00000  -0.00250  -0.00200   3.14017
   D112       3.14155  -0.00001  -0.00001  -0.00056  -0.00046   3.14109
   D113      -0.00138   0.00002   0.00001   0.00003   0.00004  -0.00134
   D114       0.00011   0.00007   0.00002   0.00179   0.00145   0.00156
   D115      -3.05824  -0.00002   0.00002  -0.00072  -0.00056  -3.05880
   D116      -3.14009   0.00004  -0.00001   0.00116   0.00093  -3.13916
   D117       0.08475  -0.00006   0.00000  -0.00134  -0.00108   0.08366
   D118      -0.97706   0.00036  -0.00004   0.00075   0.00059  -0.97647
   D119       0.89829  -0.00063   0.00004  -0.00317  -0.00254   0.89574
   D120       3.08049  -0.00018   0.00001  -0.00227  -0.00181   3.07868
   D121       2.07700   0.00047  -0.00005   0.00359   0.00286   2.07986
   D122      -2.33084  -0.00051   0.00003  -0.00033  -0.00028  -2.33111
   D123      -0.14863  -0.00006   0.00000   0.00058   0.00045  -0.14818
   D124      -1.62153  -0.00167   0.00019  -0.02570  -0.02043  -1.64196
   D125       2.70665  -0.00077   0.00014  -0.02115  -0.01675   2.68990
   D126       0.56573  -0.00108   0.00016  -0.02250  -0.01785   0.54788
   D127       1.27501   0.00133  -0.00020   0.03282   0.02602   1.30103
   D128      -0.68000   0.00223  -0.00025   0.03737   0.02970  -0.65029
   D129      -2.82092   0.00193  -0.00023   0.03603   0.02860  -2.79232
         Item               Value     Threshold  Converged?
 Maximum Force            0.010024     0.000450     NO 
 RMS     Force            0.000985     0.000300     NO 
 Maximum Displacement     0.171928     0.001800     NO 
 RMS     Displacement     0.030394     0.001200     NO 
 Predicted change in Energy=-7.188089D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648128    3.075850
      2          6           0       -2.842295   -3.497778    1.891969
      3          6           0       -1.610049   -2.893585    1.278724
      4          6           0       -1.397219   -2.204291    0.095258
      5          7           0       -0.374448   -2.852829    1.939755
      6          6           0        0.522742   -2.159537    1.177915
      7          7           0       -0.062761   -1.739055    0.038930
      8          6           0       -2.046017    4.208493    2.700645
      9          6           0       -2.026115    4.460047    1.166659
     10          6           0       -0.972860    3.645411    0.468339
     11          6           0       -1.042638    2.462062   -0.249076
     12          7           0        0.396738    3.938547    0.535062
     13          6           0        1.100132    2.960876   -0.110998
     14          7           0        0.255808    2.032023   -0.604493
     15          6           0        5.226600    0.279537    2.435484
     16          6           0        5.919861   -0.063975    1.098799
     17          6           0        4.949045   -0.197444   -0.045122
     18          6           0        3.574863   -0.026499   -0.102989
     19          7           0        5.313987   -0.551124   -1.351301
     20          6           0        4.197085   -0.586342   -2.141049
     21          7           0        3.107153   -0.272080   -1.415161
     22          1           0       -4.290123   -3.108952    3.484125
     23          1           0       -3.637209   -1.632929    2.748642
     24          1           0       -2.654540   -2.574964    3.892468
     25          1           0       -3.613491   -3.584862    1.119331
     26          1           0       -2.632594   -4.518630    2.238617
     27          1           0       -2.109107   -2.033662   -0.698398
     28          1           0       -0.178007   -3.283451    2.836538
     29          1           0        1.553346   -2.006314    1.457117
     30          1           0       -2.239219    3.152482    2.922883
     31          1           0       -2.837023    4.804964    3.167934
     32          1           0       -1.095887    4.491227    3.171414
     33          1           0       -3.003406    4.203317    0.743829
     34          1           0       -1.873487    5.529556    0.969756
     35          1           0       -1.932910    1.909257   -0.508275
     36          1           0        0.797981    4.756019    0.981441
     37          1           0        2.174138    2.961999   -0.214221
     38          1           0        4.694643    1.237465    2.377904
     39          1           0        4.518022   -0.504040    2.732132
     40          1           0        5.974436    0.365821    3.230041
     41          1           0        6.482651   -1.001591    1.212439
     42          1           0        6.660956    0.713212    0.863209
     43          1           0        2.915286    0.259737    0.701796
     44          1           0        6.258806   -0.750062   -1.663259
     45          1           0        4.218099   -0.832961   -3.191050
     46          8           0       -0.743922   -0.317239   -3.548165
     47          1           0       -0.632267   -0.844546   -4.365891
     48          1           0       -1.663034    0.042027   -3.538446
     49         20           0        0.690746   -0.131956   -1.626871
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554718   0.000000
     3  C    2.537232   1.503179   0.000000
     4  C    3.609576   2.643770   1.386007   0.000000
     5  N    3.223547   2.551177   1.401903   2.206543   0.000000
     6  C    4.370941   3.691101   2.257827   2.204631   1.366018
     7  N    4.591438   3.775271   2.294369   1.414353   2.225035
     8  C    6.996054   7.789392   7.256131   6.952177   7.296257
     9  C    7.484355   8.032384   7.366245   6.779145   7.536832
    10  C    7.226502   7.519751   6.619758   5.876928   6.689566
    11  C    6.530859   6.583504   5.598132   4.692456   5.786669
    12  N    8.008459   8.223834   7.159486   6.414527   6.977871
    13  C    7.856603   7.827439   6.599327   5.740927   6.338702
    14  N    6.978427   6.812434   5.593706   4.600924   5.543664
    15  C    9.117416   8.925838   7.625390   7.451244   6.436553
    16  C    9.856584   9.444336   8.046031   7.689454   6.935650
    17  C    9.229810   8.680409   7.214115   6.657492   6.271395
    18  C    8.087434   7.563699   6.083800   5.431728   5.268586
    19  N    9.982768   9.258860   7.768296   7.061570   6.963275
    20  C    9.430959   8.619429   7.123274   6.238194   6.533670
    21  N    8.243332   7.532474   6.031691   5.128759   5.480627
    22  H    1.095323   2.186859   3.477495   4.546617   4.217011
    23  H    1.096222   2.200782   2.803443   3.519156   3.576040
    24  H    1.097557   2.211071   2.832691   4.017095   3.014816
    25  H    2.181286   1.095124   2.125335   2.804740   3.420580
    26  H    2.182810   1.098307   2.146570   3.387670   2.821955
    27  H    4.030929   3.064506   2.213038   1.079717   3.261890
    28  H    3.277289   2.834886   2.151633   3.188367   1.014024
    29  H    5.235613   4.662104   3.290310   3.255716   2.160074
    30  H    5.914513   6.756659   6.297145   6.115508   6.364564
    31  H    7.473718   8.400216   8.021361   7.787427   8.137229
    32  H    7.497728   8.277144   7.640817   7.374516   7.481485
    33  H    7.247457   7.787878   7.252143   6.637614   7.624360
    34  H    8.578602   9.125887   8.432921   7.797689   8.570437
    35  H    5.976786   5.985330   5.134675   4.191956   5.576659
    36  H    8.757775   9.066743   8.025174   7.351879   7.758062
    37  H    8.555307   8.445670   7.129994   6.288157   6.704263
    38  H    8.991817   8.914263   7.617277   7.359819   6.528259
    39  H    8.195150   7.990157   6.736140   6.695822   5.484610
    40  H    9.833202   9.718672   8.482676   8.412707   7.234147
    41  H   10.175375   9.677154   8.311187   8.049032   7.139740
    42  H   10.821260  10.445217   9.032782   8.604403   7.960686
    43  H    7.333172   6.977475   5.545713   5.003700   4.694993
    44  H   10.910980  10.149857   8.669996   7.988859   7.836032
    45  H   10.018179   9.098763   7.628391   6.649222   7.176107
    46  O    7.502114   6.641841   5.539548   4.154792   6.056649
    47  H    8.136681   7.147354   6.084102   4.726088   6.622752
    48  H    7.344949   6.588647   5.641431   4.280234   6.328612
    49  Ca   6.712074   6.016092   4.621983   3.408796   4.610706
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347927   0.000000
     8  C    7.033423   6.811120   0.000000
     9  C    7.093355   6.599651   1.554602   0.000000
    10  C    6.036369   5.477696   2.540062   1.503539   0.000000
    11  C    5.083886   4.323482   3.571784   2.638839   1.385593
    12  N    6.133169   5.717731   3.275617   2.557556   1.402204
    13  C    5.311620   4.843980   4.400015   3.695042   2.258653
    14  N    4.562610   3.838816   4.578139   3.773520   2.294257
    15  C    5.445810   6.147806   8.270306   8.466904   7.323392
    16  C    5.790210   6.302458   9.180147   9.143846   7.852810
    17  C    4.993775   5.244218   8.711050   8.474284   7.078144
    18  C    3.937767   4.023095   7.575606   7.287802   5.872914
    19  N    5.651545   5.679202   9.656183   9.237372   7.774731
    20  C    5.195312   4.922128   9.241687   8.668056   7.172515
    21  N    4.118946   3.783484   7.973114   7.443740   5.961612
    22  H    5.420670   5.622863   7.693820   8.233233   8.106826
    23  H    4.477688   4.486701   6.054453   6.497895   6.337145
    24  H    4.199583   4.718667   6.914190   7.570755   7.296970
    25  H    4.375317   4.145112   8.105178   8.200157   7.724868
    26  H    4.080018   4.378208   8.759008   9.062756   8.517052
    27  H    3.234660   2.194990   7.107880   6.756743   5.907978
    28  H    2.122560   3.197664   7.722509   8.134233   7.365411
    29  H    1.078692   2.166675   7.288731   7.396670   6.269082
    30  H    6.236256   6.081225   1.096301   2.199878   2.805607
    31  H    7.984515   7.766041   1.095367   2.186696   3.479581
    32  H    7.129282   7.049555   1.097410   2.210280   2.834987
    33  H    7.287528   6.667538   2.178474   1.095351   2.123740
    34  H    8.056513   7.548369   2.184250   1.098142   2.147685
    35  H    5.042673   4.136070   3.949234   3.052969   2.211268
    36  H    6.923819   6.619304   3.368052   2.845597   2.152347
    37  H    5.558353   5.212266   5.278247   4.668308   3.291889
    38  H    5.512201   6.079750   7.373443   7.551207   6.447110
    39  H    4.595490   5.455472   8.080567   8.361734   7.245170
    40  H    6.348987   7.145729   8.909212   9.221120   8.163800
    41  H    6.071454   6.690545  10.104351  10.110919   8.816629
    42  H    6.784497   7.204264   9.560572   9.465519   8.187115
    43  H    3.435672   3.647372   6.648503   6.502011   5.160908
    44  H    6.554488   6.621008  10.611362  10.187913   8.727020
    45  H    5.873953   5.438707   9.968323   9.273390   7.771293
    46  O    5.228225   3.918264   7.824662   6.833451   5.646886
    47  H    5.813521   4.530665   8.801581   7.790419   6.606474
    48  H    5.645225   4.304735   7.512148   6.464421   5.432775
    49  Ca   3.464987   2.434221   6.712433   6.022594   4.628822
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206055   0.000000
    13  C    2.204391   1.366747   0.000000
    14  N    1.413229   2.225596   1.348772   0.000000
    15  C    7.160560   6.350396   5.540929   6.084525   0.000000
    16  C    7.528215   6.844186   5.817484   6.275023   1.544454
    17  C    6.558569   6.177907   4.979303   5.225886   2.541250
    18  C    5.247437   5.121443   3.879274   3.937657   3.043968
    19  N    7.120455   6.920611   5.623973   5.728485   3.877805
    20  C    6.350357   6.486820   5.127864   4.974988   4.770147
    21  N    5.104513   5.373928   4.022559   3.754496   4.429876
    22  H    7.451118   8.962749   8.878207   7.988236  10.156256
    23  H    5.699742   7.225925   7.191869   6.311178   9.073186
    24  H    6.717309   7.937776   7.795564   7.065204   8.507840
    25  H    6.711715   8.545466   8.159573   7.035087   9.737199
    26  H    7.579356   9.143456   8.683141   7.703064   9.210217
    27  H    4.642282   6.593023   5.965707   4.704406   8.305703
    28  H    6.578717   7.601603   7.022337   6.346901   6.485792
    29  H    5.442114   6.126116   5.228514   4.716143   4.435664
    30  H    3.459741   3.642506   4.515795   4.463515   8.014351
    31  H    4.514971   4.259096   5.445479   5.611240   9.275667
    32  H    3.977448   3.079567   4.235410   4.704491   7.632416
    33  H    2.804004   3.416820   4.371888   4.141855   9.273120
    34  H    3.403730   2.806099   4.075360   4.386900   8.951106
    35  H    1.079520   3.260955   3.234668   2.194269   7.910771
    36  H    3.188148   1.014155   2.123030   3.198326   6.462646
    37  H    3.255579   2.161995   1.078956   2.167292   4.851192
    38  H    6.427834   5.400361   4.699499   5.406410   1.097233
    39  H    6.971822   6.445826   5.636577   5.977554   1.097303
    40  H    8.107886   7.151084   6.454122   7.083967   1.094543
    41  H    8.412068   7.867792   6.813526   7.160840   2.171357
    42  H    7.977532   7.053431   6.076499   6.702188   2.171980
    43  H    4.628127   4.461449   3.354336   3.452566   2.889332
    44  H    8.101156   7.821733   6.541597   6.700519   4.350312
    45  H    6.869334   7.159190   5.796692   5.531560   5.823453
    46  O    4.324089   6.007126   5.095164   3.896627   8.473921
    47  H    5.296247   6.925040   5.965447   4.817826   9.047021
    48  H    4.130547   6.001583   5.282250   4.031144   9.122023
    49  Ca   3.410553   4.618375   3.468584   2.432537   6.102952
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506271   0.000000
    18  C    2.635283   1.385983   0.000000
    19  N    2.570483   1.401562   2.204102   0.000000
    20  C    3.706406   2.260442   2.203242   1.368362   0.000000
    21  N    3.778178   2.296768   1.414516   2.225322   1.346710
    22  H   10.918124  10.309932   9.177522  11.052726  10.489941
    23  H    9.824519   9.142729   7.919999   9.904733   9.294116
    24  H    9.361090   8.886603   7.827120   9.751434   9.343592
    25  H   10.162768   9.281571   8.113473   9.747177   8.979215
    26  H    9.710181   9.020496   8.012170   9.580019   9.016035
    27  H    8.460137   7.322293   6.057287   7.597798   6.629030
    28  H    7.111171   6.641842   5.773438   7.427355   7.154873
    29  H    4.792444   4.130315   3.231118   4.913981   4.685347
    30  H    8.957872   8.467715   7.284598   9.435903   9.002679
    31  H   10.230881   9.796462   8.669156  10.749425  10.331030
    32  H    8.617791   8.298852   7.276501   9.325596   9.056464
    33  H    9.897499   9.123081   7.866515   9.806799   9.116492
    34  H    9.593775   8.965235   7.855256   9.696482   9.161505
    35  H    8.254838   7.212074   5.852091   7.699460   6.816950
    36  H    7.034186   6.543848   5.635560   7.348588   7.060076
    37  H    4.991091   4.208418   3.302352   4.847024   4.516161
    38  H    2.197957   2.827496   3.001057   4.182057   4.898446
    39  H    2.196949   2.827175   3.025807   4.160552   4.884431
    40  H    2.174832   3.477842   4.125647   4.718651   5.737090
    41  H    1.099441   2.140108   3.337123   2.853324   4.079476
    42  H    1.099429   2.141261   3.317331   2.883908   4.096959
    43  H    3.047929   2.214289   1.079191   3.259827   3.231197
    44  H    2.866105   2.153886   3.187716   1.014680   2.122682
    45  H    4.678689   3.291660   3.255802   2.159879   1.078778
    46  O    8.128002   6.685472   5.532239   6.448192   5.144506
    47  H    8.567527   7.087936   6.044954   6.673215   5.323461
    48  H    8.889071   7.481995   6.264393   7.335820   6.057109
    49  Ca   5.897249   4.543053   3.263658   4.650376   3.572851
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.315071   0.000000
    23  H    8.042113   1.773662   0.000000
    24  H    8.165250   1.768338   1.778034   0.000000
    25  H    7.909818   2.505309   2.542689   3.103187   0.000000
    26  H    8.020472   2.507167   3.097846   2.552164   1.756953
    27  H    5.552143   4.838035   3.791803   4.654734   2.823744
    28  H    6.159348   4.166451   3.833800   2.783910   3.852558
    29  H    3.697548   6.282572   5.361839   4.894957   5.413143
    30  H    7.689600   6.612621   4.988476   5.823764   7.108673
    31  H    9.061698   8.052425   6.500966   7.417654   8.671151
    32  H    7.835261   8.250070   6.643970   7.271889   8.704745
    33  H    7.875871   7.914174   6.203447   7.482027   7.821058
    34  H    8.009593   9.315901   7.587907   8.650753   9.280227
    35  H    5.566230   6.832140   5.104824   6.324201   5.971499
    36  H    6.029739   9.695876   7.975748   8.610301   9.436652
    37  H    3.573800   9.608376   7.978952   8.416590   8.839480
    38  H    4.380204  10.041966   8.820224   8.416591   9.688340
    39  H    4.386843   9.215991   8.233010   7.555181   8.843874
    40  H    5.496010  10.839732   9.829062   9.140364  10.582596
    41  H    4.339407  11.209558  10.255246   9.651234  10.421806
    42  H    4.334891  11.891353  10.728999  10.332810  11.140166
    43  H    2.191152   8.426585   7.120881   7.017041   7.588162
    44  H    3.197332  11.972461  10.870852  10.660398  10.641482
    45  H    2.168541  11.051151   9.880574  10.022173   9.353402
    46  O    4.402559   8.355975   7.053505   8.006922   6.379444
    47  H    4.797686   8.951547   7.763234   8.676660   6.817968
    48  H    5.230840   8.133066   6.799288   7.940416   6.217193
    49  Ca   2.429708   7.732648   6.334763   6.900893   6.163654
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882675   0.000000
    28  H    2.812148   4.217451   0.000000
    29  H    4.944145   4.249771   2.555673   0.000000
    30  H    7.711610   6.326665   6.758497   6.568500   0.000000
    31  H    9.372024   7.889562   8.520718   8.282255   1.774293
    32  H    9.187443   7.653511   7.835832   7.223246   1.777980
    33  H    8.856876   6.463721   8.271276   7.735133   2.537029
    34  H   10.156392   7.748581   9.166712   8.292770   3.098216
    35  H    7.025148   3.951430   6.421190   5.598968   3.662278
    36  H    9.968372   7.574482   8.308249   6.820996   3.945265
    37  H    9.223931   6.598276   7.337940   5.278531   5.418064
    38  H    9.318821   8.151989   6.662712   4.608437   7.214065
    39  H    8.215340   7.617554   5.457904   3.559747   7.685496
    40  H    9.945942   9.302356   7.164118   5.321309   8.678937
    41  H    9.823965   8.861985   7.225575   5.036604   9.810859
    42  H   10.753324   9.321906   8.163256   5.816891   9.455443
    43  H    7.481549   5.697784   5.165245   2.749613   6.314279
    44  H   10.415552   8.520596   8.252199   5.784139  10.415323
    45  H    9.486697   6.905689   7.852545   5.484808   9.744788
    46  O    7.396325   3.595972   7.062798   5.760491   7.493287
    47  H    7.817910   4.128627   7.617716   6.327245   8.466685
    48  H    7.423886   3.545890   7.341970   6.284620   7.194143
    49  Ca   6.725287   3.509661   5.532510   3.710562   6.330283
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769180   0.000000
    33  H    2.503187   3.100756   0.000000
    34  H    2.507074   2.555403   1.756891   0.000000
    35  H    4.766241   4.572449   2.824259   3.910840   0.000000
    36  H    4.242218   2.907376   3.848699   2.781230   4.216761
    37  H    6.320382   4.949154   5.409777   4.937349   4.250009
    38  H    8.371212   6.689310   8.409901   7.971528   7.259876
    39  H    9.081418   7.527393   9.093099   8.964466   7.611752
    40  H    9.866695   8.186079  10.075181   9.662450   8.881629
    41  H   11.153312   9.562577  10.830325  10.608479   9.069485
    42  H   10.595556   8.931395  10.275941   9.800267   8.784420
    43  H    7.734985   6.331985   7.112278   7.125668   5.262147
    44  H   11.701831  10.243860  10.775834  10.606628   8.689659
    45  H   11.045254   9.852227   9.643521   9.741732   7.249273
    46  O    8.701956   8.270307   6.630378   7.474794   3.951191
    47  H    9.671424   9.246426   7.563892   8.404697   4.914906
    48  H    8.308992   8.070889   6.119707   7.105009   3.569498
    49  Ca   7.733595   6.898508   6.169406   6.735761   3.507332
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.557717   0.000000
    38  H    5.432707   4.005755   0.000000
    39  H    6.676215   5.117442   1.785920   0.000000
    40  H    7.150225   5.748508   1.767419   1.767969   0.000000
    41  H    8.094375   6.025670   3.093324   2.533138   2.489742
    42  H    7.122691   5.133170   2.536834   3.093014   2.488751
    43  H    4.977723   2.947984   2.632755   2.697106   3.970098
    44  H    8.193410   5.706454   4.767375   4.733953   5.026971
    45  H    7.768113   5.238417   5.960453   5.939884   6.764037
    46  O    6.973718   5.512138   8.192276   8.195431   9.568019
    47  H    7.874382   6.293017   8.842483   8.776295  10.139610
    48  H    6.979089   5.856671   8.766546   8.821779  10.210201
    49  Ca   5.541398   3.710605   5.826210   5.812693   7.194078
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759064   0.000000
    43  H    3.818088   3.776472   0.000000
    44  H    2.895343   2.947191   4.218092   0.000000
    45  H    4.954528   4.979479   4.248007   2.550588   0.000000
    46  O    8.680729   8.680684   5.637808   7.264874   5.001515
    47  H    9.042372   9.108304   6.283791   7.402704   4.990635
    48  H    9.487478   9.440014   6.244042   8.179198   5.956007
    49  Ca   6.508772   6.523666   3.244178   5.602381   3.921771
                   46         47         48         49
    46  O    0.000000
    47  H    0.979385   0.000000
    48  H    0.986881   1.591590   0.000000
    49  Ca   2.404989   3.124161   3.037214   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.741122   -2.840910   -1.667034
      2          6           0        3.929176   -3.656670   -0.621841
      3          6           0        2.580443   -3.049670   -0.353477
      4          6           0        2.078795   -2.322759    0.714682
      5          7           0        1.545485   -3.050161   -1.299095
      6          6           0        0.484381   -2.344018   -0.807747
      7          7           0        0.768945   -1.875530    0.423695
      8          6           0        3.312804    4.004188   -1.889109
      9          6           0        2.914301    4.308726   -0.417633
     10          6           0        1.726153    3.503510    0.030208
     11          6           0        1.623823    2.347036    0.786490
     12          7           0        0.413530    3.773958   -0.382168
     13          6           0       -0.421742    2.809151    0.107184
     14          7           0        0.280304    1.910584    0.827529
     15          6           0       -3.778668   -0.019726   -3.273701
     16          6           0       -4.777807   -0.326613   -2.136652
     17          6           0       -4.117872   -0.405837   -0.784964
     18          6           0       -2.801260   -0.212779   -0.397393
     19          7           0       -4.791239   -0.719116    0.403652
     20          6           0       -3.903054   -0.710354    1.444547
     21          7           0       -2.669726   -0.405575    0.997735
     22          1           0        5.722288   -3.302302   -1.822477
     23          1           0        4.899975   -1.811312   -1.325862
     24          1           0        4.234640   -2.806993   -2.640151
     25          1           0        4.486818   -3.705420    0.319411
     26          1           0        3.817110   -4.691957   -0.970983
     27          1           0        2.572316   -2.114120    1.652070
     28          1           0        1.578402   -3.514615   -2.199896
     29          1           0       -0.446573   -2.215798   -1.337332
     30          1           0        3.560785    2.944031   -2.017361
     31          1           0        4.191127    4.595587   -2.169508
     32          1           0        2.506288    4.256334   -2.589296
     33          1           0        3.758800    4.081295    0.241828
     34          1           0        2.711807    5.382085   -0.304447
     35          1           0        2.425966    1.816758    1.277138
     36          1           0        0.129938    4.569386   -0.943757
     37          1           0       -1.488078    2.798068   -0.056979
     38          1           0       -3.282728    0.947350   -3.122945
     39          1           0       -3.014417   -0.802654   -3.357481
     40          1           0       -4.308268    0.027804   -4.230409
     41          1           0       -5.289938   -1.275799   -2.350048
     42          1           0       -5.558500    0.447324   -2.119769
     43          1           0       -1.965436    0.054913   -1.025400
     44          1           0       -5.782639   -0.920943    0.480912
     45          1           0       -4.180609   -0.920515    2.465604
     46          8           0        0.537616   -0.319705    4.012384
     47          1           0        0.231012   -0.819781    4.796675
     48          1           0        1.428756    0.052489    4.215546
     49         20           0       -0.380721   -0.222618    1.791753
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1811681      0.1428577      0.1116845
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1898.5790831751 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12515 LenP2D=   48436.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.72D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000406    0.001504    0.000108 Ang=   0.18 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11260342     A.U. after   10 cycles
            NFock= 10  Conv=0.64D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12515 LenP2D=   48436.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000241924    0.000216906    0.000499718
      3        6          -0.000801963    0.000078870    0.001110942
      4        6           0.001699183    0.000111527    0.001824605
      5        7          -0.000718495   -0.000352252    0.000103399
      6        6           0.001000565   -0.000472923   -0.001749143
      7        7          -0.003332703    0.000485447   -0.001870912
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000165999   -0.000044292    0.000213951
     10        6          -0.000253520    0.000409739    0.001311168
     11        6           0.001918699    0.000348483    0.000804761
     12        7          -0.000813790    0.000162715    0.000314409
     13        6           0.000018989   -0.000348919   -0.001616127
     14        7          -0.002429062   -0.000486779   -0.000516211
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000504423   -0.000217641   -0.000383540
     17        6          -0.000763714    0.000262919    0.001158184
     18        6           0.000566807   -0.000186976   -0.000630025
     19        7           0.001047011    0.000043805    0.000329983
     20        6          -0.000516341    0.000317778    0.000879697
     21        7          -0.000263402   -0.000098252   -0.000766124
     22        1           0.000094604   -0.000085139   -0.000149509
     23        1          -0.000038861    0.000122952    0.000101746
     24        1          -0.000034889    0.000061186    0.000005611
     25        1           0.000013873    0.000103746   -0.000162934
     26        1           0.000106479   -0.000210883   -0.000141015
     27        1           0.000181359    0.000166659    0.000216279
     28        1          -0.000239147   -0.000060222    0.000167438
     29        1          -0.000089080    0.000008767   -0.000047514
     30        1           0.000024180   -0.000007779    0.000158545
     31        1           0.000000539   -0.000002296   -0.000197090
     32        1          -0.000011713   -0.000061672    0.000006449
     33        1          -0.000030860   -0.000006949   -0.000152234
     34        1           0.000115112    0.000104477   -0.000146639
     35        1           0.000078409   -0.000181384    0.000266645
     36        1          -0.000146322    0.000149120    0.000128141
     37        1          -0.000084987    0.000070122   -0.000193109
     38        1          -0.000145565   -0.000036084    0.000070087
     39        1          -0.000120664    0.000103593    0.000063240
     40        1          -0.000020398    0.000000015   -0.000020452
     41        1           0.000010123   -0.000099659   -0.000191192
     42        1          -0.000029686    0.000077365   -0.000183871
     43        1           0.000050647    0.000107177    0.000081708
     44        1           0.000192070    0.000018129    0.000162749
     45        1          -0.000090438   -0.000033816   -0.000055927
     46        8          -0.008987536   -0.001334110    0.003238377
     47        1           0.001734264    0.001242115   -0.000354240
     48        1           0.007298606   -0.000302122   -0.002284334
     49       20           0.002699846    0.000212249   -0.000403338
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008987536 RMS     0.001211182

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006929897 RMS     0.000640465
 Search for a local minimum.
 Step number   6 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5    6
 DE= -9.92D-04 DEPred=-7.19D-04 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 1.39D-01 DXNew= 1.1717D+00 4.1751D-01
 Trust test= 1.38D+00 RLast= 1.39D-01 DXMaxT set to 6.97D-01
 ITU=  1  1  0  0  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00729   0.00763
     Eigenvalues ---    0.00843   0.01081   0.01380   0.01428   0.01614
     Eigenvalues ---    0.01834   0.01850   0.01865   0.01903   0.01921
     Eigenvalues ---    0.01957   0.02007   0.02130   0.02149   0.02233
     Eigenvalues ---    0.02278   0.02284   0.02324   0.02447   0.02759
     Eigenvalues ---    0.02859   0.03052   0.03540   0.03994   0.04035
     Eigenvalues ---    0.04099   0.05058   0.05281   0.05321   0.05333
     Eigenvalues ---    0.05343   0.05357   0.05389   0.05537   0.05541
     Eigenvalues ---    0.05578   0.05803   0.05876   0.06781   0.07972
     Eigenvalues ---    0.08412   0.09335   0.09365   0.09417   0.11339
     Eigenvalues ---    0.11600   0.12502   0.12821   0.12907   0.12984
     Eigenvalues ---    0.13877   0.14819   0.15981   0.15994   0.15996
     Eigenvalues ---    0.15998   0.15998   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16013
     Eigenvalues ---    0.16112   0.16909   0.19974   0.20804   0.22075
     Eigenvalues ---    0.22602   0.22723   0.22865   0.23186   0.23239
     Eigenvalues ---    0.23536   0.23714   0.24452   0.24672   0.24760
     Eigenvalues ---    0.25862   0.27350   0.27423   0.28093   0.31887
     Eigenvalues ---    0.32018   0.32305   0.33710   0.33719   0.33759
     Eigenvalues ---    0.33781   0.33844   0.33907   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34097   0.34112   0.34206   0.34238
     Eigenvalues ---    0.34261   0.34395   0.35697   0.36015   0.36217
     Eigenvalues ---    0.36320   0.36351   0.36361   0.39419   0.40027
     Eigenvalues ---    0.40290   0.42654   0.42841   0.43024   0.45187
     Eigenvalues ---    0.45328   0.45417   0.45554   0.45578   0.47315
     Eigenvalues ---    0.48080   0.49570   0.49616   0.51746   0.53247
     Eigenvalues ---    0.54326   0.54893   0.557491000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-4.36378307D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    3.24118   -2.24118
 Iteration  1 RMS(Cart)=  0.11006610 RMS(Int)=  0.00265544
 Iteration  2 RMS(Cart)=  0.00555222 RMS(Int)=  0.00054378
 Iteration  3 RMS(Cart)=  0.00000709 RMS(Int)=  0.00054377
 New curvilinear step failed, DQL= 7.39D-05 SP=-2.50D-05.
 ITry= 1 IFail=1 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10569721 RMS(Int)=  0.00242251
 Iteration  2 RMS(Cart)=  0.00507744 RMS(Int)=  0.00050382
 Iteration  3 RMS(Cart)=  0.00000535 RMS(Int)=  0.00050381
 New curvilinear step failed, DQL= 6.55D-05 SP=-2.80D-05.
 ITry= 2 IFail=1 DXMaxC= 5.62D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10134571 RMS(Int)=  0.00220138
 Iteration  2 RMS(Cart)=  0.00462698 RMS(Int)=  0.00046577
 Iteration  3 RMS(Cart)=  0.00000396 RMS(Int)=  0.00046577
 New curvilinear step failed, DQL= 5.77D-05 SP=-2.15D-05.
 ITry= 3 IFail=1 DXMaxC= 5.41D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09701514 RMS(Int)=  0.00199211
 Iteration  2 RMS(Cart)=  0.00420087 RMS(Int)=  0.00042967
 Iteration  3 RMS(Cart)=  0.00000284 RMS(Int)=  0.00042967
 New curvilinear step failed, DQL= 5.05D-05 SP=-1.69D-05.
 ITry= 4 IFail=1 DXMaxC= 5.20D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09270963 RMS(Int)=  0.00179476
 Iteration  2 RMS(Cart)=  0.00379916 RMS(Int)=  0.00039553
 Iteration  3 RMS(Cart)=  0.00000197 RMS(Int)=  0.00039553
 New curvilinear step failed, DQL= 4.39D-05 SP=-2.86D-05.
 ITry= 5 IFail=1 DXMaxC= 5.00D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08843405 RMS(Int)=  0.00160937
 Iteration  2 RMS(Cart)=  0.00342190 RMS(Int)=  0.00036338
 Iteration  3 RMS(Cart)=  0.00000129 RMS(Int)=  0.00036338
 Iteration  4 RMS(Cart)=  0.00000383 RMS(Int)=  0.00036338
 New curvilinear step failed, DQL= 1.54D-08 SP=-1.08D-01.
 ITry= 6 IFail=1 DXMaxC= 4.79D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08419413 RMS(Int)=  0.00143600
 Iteration  2 RMS(Cart)=  0.00306913 RMS(Int)=  0.00033324
 Iteration  3 RMS(Cart)=  0.00000077 RMS(Int)=  0.00033324
 ITry= 7 IFail=0 DXMaxC= 4.58D-01 DCOld= 1.00D+10 DXMaxT= 6.97D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00007   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00424   0.00027   0.00000   0.00000   0.00000  -5.00424
    Z1        5.81251   0.00025   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641  -0.00006   0.00000   0.00000   0.00000  -3.86641
    Y8        7.95290   0.00004   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00032   0.00000   0.00000   0.00000   5.10348
   X15        9.87684  -0.00006   0.00000   0.00000   0.00000   9.87684
   Y15        0.52825   0.00005   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00043   0.00000   0.00000   0.00000   4.60240
    R1        2.93799  -0.00035  -0.00301  -0.00178  -0.00344   2.93455
    R2        2.06986  -0.00010   0.00059  -0.00063   0.00047   2.07034
    R3        2.07156   0.00009  -0.00087   0.00056  -0.00091   2.07065
    R4        2.07408  -0.00001   0.00044  -0.00017   0.00038   2.07446
    R5        2.84060  -0.00039   0.00289  -0.00319   0.00150   2.84210
    R6        2.06948   0.00010  -0.00064   0.00094  -0.00026   2.06923
    R7        2.07550   0.00017   0.00185   0.00038   0.00201   2.07751
    R8        2.61917   0.00046   0.00271  -0.00138   0.00208   2.62125
    R9        2.64921  -0.00087   0.00200  -0.00017   0.00208   2.65129
   R10        2.67274  -0.00084  -0.01258   0.00148  -0.01217   2.66057
   R11        2.04037  -0.00025  -0.00084  -0.00016  -0.00090   2.03947
   R12        2.58140   0.00092   0.00542  -0.00027   0.00533   2.58673
   R13        1.91623   0.00013  -0.00095   0.00052  -0.00074   1.91549
   R14        2.54721  -0.00021  -0.00351   0.00224  -0.00275   2.54446
   R15        2.03843  -0.00010  -0.00131   0.00084  -0.00097   2.03746
   R16        4.60001   0.00040   0.01247   0.00430   0.01400   4.61401
   R17        2.93777  -0.00033  -0.00281  -0.00162  -0.00333   2.93444
   R18        2.07171   0.00004   0.00002  -0.00003  -0.00032   2.07139
   R19        2.06994  -0.00009   0.00069  -0.00055   0.00061   2.07056
   R20        2.07380  -0.00002   0.00016  -0.00022   0.00019   2.07399
   R21        2.84128  -0.00046   0.00420  -0.00385   0.00252   2.84380
   R22        2.06991   0.00009  -0.00005   0.00055   0.00017   2.07008
   R23        2.07519   0.00014   0.00098   0.00061   0.00122   2.07641
   R24        2.61839   0.00032   0.00498  -0.00203   0.00392   2.62231
   R25        2.64978  -0.00083   0.00003  -0.00013   0.00016   2.64994
   R26        2.67062  -0.00070  -0.01107   0.00129  -0.01076   2.65986
   R27        2.04000  -0.00004  -0.00222   0.00119  -0.00174   2.03826
   R28        2.58278   0.00087   0.00371   0.00060   0.00404   2.58682
   R29        1.91648   0.00012  -0.00107   0.00068  -0.00080   1.91568
   R30        2.54881  -0.00033  -0.00530   0.00231  -0.00449   2.54432
   R31        2.03893  -0.00007  -0.00098   0.00056  -0.00075   2.03818
   R32        4.59683   0.00033   0.01275   0.00396   0.01406   4.61089
   R33        2.91859  -0.00017  -0.00667   0.00127  -0.00620   2.91240
   R34        2.07347   0.00004   0.00018  -0.00008   0.00015   2.07362
   R35        2.07360   0.00002   0.00005  -0.00012   0.00005   2.07366
   R36        2.06839  -0.00003   0.00046  -0.00008   0.00039   2.06878
   R37        2.84644  -0.00067  -0.00264   0.00021  -0.00253   2.84391
   R38        2.07764   0.00007   0.00114  -0.00016   0.00108   2.07872
   R39        2.07762   0.00007   0.00101  -0.00007   0.00099   2.07861
   R40        2.61913  -0.00009   0.00876  -0.00429   0.00711   2.62623
   R41        2.64857  -0.00044  -0.00475   0.00232  -0.00384   2.64472
   R42        2.67305   0.00026  -0.00083   0.00472   0.00111   2.67416
   R43        2.03937   0.00006   0.00001   0.00045   0.00019   2.03956
   R44        2.58583   0.00064  -0.00134   0.00106  -0.00095   2.58488
   R45        1.91747   0.00013  -0.00053   0.00020  -0.00045   1.91701
   R46        2.54491  -0.00028  -0.00933   0.00187  -0.00858   2.53633
   R47        2.03860   0.00006  -0.00182   0.00140  -0.00126   2.03733
   R48        4.59148   0.00048   0.01332   0.00748   0.01635   4.60783
   R49        1.85077  -0.00018  -0.00670   0.00119  -0.00621   1.84455
   R50        1.86493  -0.00693  -0.01696  -0.00495  -0.01893   1.84600
   R51        4.54477  -0.00048  -0.00200  -0.00406  -0.00362   4.54115
    A1        1.92005  -0.00030  -0.00322  -0.00290  -0.00453   1.91552
    A2        1.93827   0.00022   0.00169   0.00258   0.00278   1.94105
    A3        1.95117   0.00009   0.00070   0.00133   0.00113   1.95230
    A4        1.88599   0.00003  -0.00010   0.00009   0.00005   1.88603
    A5        1.87608   0.00007  -0.00003   0.00015  -0.00006   1.87602
    A6        1.88997  -0.00013   0.00093  -0.00133   0.00057   1.89054
    A7        1.95706   0.00051   0.02207  -0.00065   0.02135   1.97841
    A8        1.91266  -0.00007  -0.00181  -0.00019  -0.00191   1.91075
    A9        1.91152  -0.00001  -0.00589   0.00384  -0.00403   1.90749
   A10        1.89802  -0.00026  -0.00443  -0.00221  -0.00529   1.89273
   A11        1.92393  -0.00025  -0.00924  -0.00092  -0.00950   1.91443
   A12        1.85795   0.00006  -0.00187   0.00012  -0.00194   1.85601
   A13        2.31057   0.00033   0.00539  -0.00076   0.00435   2.31492
   A14        2.14341   0.00018  -0.00021   0.00227   0.00025   2.14366
   A15        1.82639  -0.00050  -0.00140  -0.00188  -0.00231   1.82408
   A16        1.92035   0.00104   0.00391   0.00081   0.00432   1.92467
   A17        2.22055  -0.00042   0.00395  -0.00229   0.00299   2.22354
   A18        2.14222  -0.00062  -0.00785   0.00139  -0.00733   2.13488
   A19        1.90780  -0.00019  -0.00552   0.00416  -0.00377   1.90403
   A20        2.18390  -0.00015  -0.00034  -0.00209  -0.00126   2.18264
   A21        2.19139   0.00034   0.00572  -0.00206   0.00482   2.19621
   A22        1.92228   0.00049   0.00268  -0.00388   0.00098   1.92326
   A23        2.15946  -0.00022   0.00187  -0.00006   0.00192   2.16138
   A24        2.20112  -0.00028  -0.00463   0.00390  -0.00301   2.19812
   A25        1.84790  -0.00085   0.00022   0.00110   0.00075   1.84865
   A26        2.13706   0.00261   0.02576   0.01418   0.03107   2.16813
   A27        2.27804  -0.00176  -0.02500  -0.01668  -0.03143   2.24661
   A28        1.93708   0.00026   0.00177   0.00305   0.00313   1.94021
   A29        1.91993  -0.00030  -0.00399  -0.00249  -0.00511   1.91482
   A30        1.95037   0.00004   0.00048   0.00044   0.00054   1.95090
   A31        1.88681   0.00001   0.00019  -0.00030   0.00020   1.88701
   A32        1.88997  -0.00013   0.00184  -0.00169   0.00130   1.89127
   A33        1.87750   0.00011  -0.00028   0.00092  -0.00009   1.87742
   A34        1.96015   0.00014   0.02142  -0.00266   0.01993   1.98008
   A35        1.90875   0.00004  -0.00006   0.00065   0.00010   1.90885
   A36        1.91378   0.00007  -0.00807   0.00402  -0.00608   1.90770
   A37        1.89519  -0.00009  -0.00563   0.00019  -0.00555   1.88964
   A38        1.92521  -0.00016  -0.00799  -0.00191  -0.00862   1.91659
   A39        1.85778   0.00000  -0.00073  -0.00018  -0.00091   1.85687
   A40        2.30222   0.00033   0.00544  -0.00100   0.00405   2.30627
   A41        2.15180   0.00013   0.00028   0.00177   0.00085   2.15264
   A42        1.82592  -0.00045  -0.00186  -0.00119  -0.00245   1.82347
   A43        1.92178   0.00085   0.00204   0.00094   0.00249   1.92427
   A44        2.21829  -0.00038   0.00077  -0.00152  -0.00027   2.21802
   A45        2.14302  -0.00047  -0.00301   0.00085  -0.00309   2.13993
   A46        1.90778  -0.00009  -0.00368   0.00323  -0.00235   1.90543
   A47        2.18450  -0.00016  -0.00009  -0.00188  -0.00092   2.18358
   A48        2.19080   0.00025   0.00368  -0.00154   0.00300   2.19380
   A49        1.92134   0.00030   0.00213  -0.00349   0.00053   1.92187
   A50        2.16128  -0.00010   0.00186  -0.00006   0.00192   2.16320
   A51        2.20041  -0.00019  -0.00413   0.00359  -0.00261   2.19780
   A52        1.84790  -0.00062   0.00128   0.00083   0.00175   1.84966
   A53        2.14204   0.00133   0.01037   0.00444   0.01108   2.15312
   A54        2.28430  -0.00074  -0.01346  -0.00688  -0.01555   2.26875
   A55        1.94591   0.00012   0.00238  -0.00047   0.00220   1.94811
   A56        1.94443   0.00015   0.00236   0.00002   0.00235   1.94679
   A57        1.91677  -0.00003  -0.00508   0.00457  -0.00322   1.91355
   A58        1.90133  -0.00019  -0.00079  -0.00311  -0.00208   1.89926
   A59        1.87603  -0.00002   0.00053  -0.00059   0.00032   1.87635
   A60        1.87679  -0.00004   0.00050  -0.00048   0.00030   1.87709
   A61        1.96891  -0.00045   0.00860  -0.00011   0.00865   1.97756
   A62        1.90709   0.00029   0.00065   0.00214   0.00152   1.90861
   A63        1.90795   0.00020   0.00072  -0.00026   0.00058   1.90853
   A64        1.91012   0.00002  -0.00604  -0.00004  -0.00611   1.90401
   A65        1.91171   0.00001  -0.00597  -0.00179  -0.00673   1.90498
   A66        1.85454  -0.00005   0.00166   0.00008   0.00167   1.85621
   A67        2.29136   0.00105   0.02426   0.00522   0.02645   2.31781
   A68        2.16795  -0.00109  -0.02736  -0.00274  -0.02854   2.13941
   A69        1.82387   0.00004   0.00309  -0.00246   0.00210   1.82597
   A70        1.92320   0.00041  -0.00564   0.00191  -0.00490   1.91829
   A71        2.22377  -0.00030   0.00204  -0.00312   0.00079   2.22456
   A72        2.13618  -0.00011   0.00357   0.00116   0.00403   2.14021
   A73        1.90904  -0.00034  -0.00477   0.00428  -0.00305   1.90599
   A74        2.18763  -0.00004   0.00039  -0.00298  -0.00082   2.18681
   A75        2.18652   0.00038   0.00439  -0.00130   0.00386   2.19038
   A76        1.92144   0.00050   0.00653  -0.00406   0.00494   1.92638
   A77        2.15524  -0.00016   0.00000   0.00183   0.00071   2.15595
   A78        2.20650  -0.00034  -0.00653   0.00223  -0.00565   2.20085
   A79        1.84722  -0.00062   0.00080   0.00033   0.00092   1.84814
   A80        1.98194   0.00010  -0.00854   0.00356  -0.00697   1.97497
   A81        2.45182   0.00053   0.00802  -0.00360   0.00643   2.45825
   A82        1.88641  -0.00009   0.02500   0.00042   0.02273   1.90915
   A83        2.26593  -0.00186  -0.04076  -0.01738  -0.05017   2.21576
   A84        2.11725   0.00230   0.03116   0.02711   0.03955   2.15680
   A85        1.81765  -0.00070  -0.00908  -0.00723  -0.01314   1.80452
   A86        1.78252   0.00069   0.00494   0.01153   0.00999   1.79251
   A87        1.88722   0.00012   0.00336   0.00045   0.00376   1.89098
   A88        1.76451   0.00041   0.00436   0.00981   0.00862   1.77313
   A89        1.87301   0.00025   0.00134  -0.00121   0.00115   1.87417
   A90        2.28954  -0.00085  -0.00674  -0.01312  -0.01233   2.27721
    D1        3.12375  -0.00001   0.00454   0.00132   0.00513   3.12888
    D2        1.01427   0.00004  -0.00306   0.00467  -0.00102   1.01325
    D3       -1.01783   0.00001   0.00363   0.00243   0.00469  -1.01314
    D4        1.03659   0.00000   0.00568   0.00145   0.00626   1.04285
    D5       -1.07289   0.00005  -0.00193   0.00480   0.00010  -1.07278
    D6       -3.10498   0.00003   0.00476   0.00256   0.00582  -3.09917
    D7       -1.07643  -0.00005   0.00282   0.00044   0.00279  -1.07364
    D8        3.09728  -0.00001  -0.00478   0.00379  -0.00337   3.09392
    D9        1.06518  -0.00003   0.00191   0.00155   0.00235   1.06753
   D10       -1.83394  -0.00011  -0.04948  -0.01103  -0.05369  -1.88764
   D11        1.21410   0.00004   0.00593  -0.01709  -0.00073   1.21337
   D12        0.28397  -0.00005  -0.04059  -0.01320  -0.04588   0.23809
   D13       -2.95117   0.00010   0.01482  -0.01926   0.00709  -2.94408
   D14        2.31467  -0.00027  -0.05065  -0.01484  -0.05645   2.25823
   D15       -0.92046  -0.00012   0.00475  -0.02090  -0.00349  -0.92395
   D16        3.05000   0.00015   0.03709   0.01971   0.04467   3.09467
   D17       -0.10404   0.00028   0.03827   0.01103   0.04268  -0.06136
   D18       -0.01036   0.00000  -0.01100   0.02480  -0.00134  -0.01169
   D19        3.11879   0.00014  -0.00982   0.01613  -0.00333   3.11546
   D20       -3.06320  -0.00019  -0.03793  -0.01064  -0.04178  -3.10498
   D21        0.09270  -0.00013  -0.02628  -0.01149  -0.03068   0.06203
   D22        0.00702  -0.00005   0.00474  -0.01527  -0.00124   0.00578
   D23       -3.12026   0.00002   0.01640  -0.01612   0.00986  -3.11040
   D24        0.00995   0.00004   0.01323  -0.02533   0.00339   0.01334
   D25       -2.93776   0.00035   0.01230  -0.01628   0.00610  -2.93166
   D26       -3.11986  -0.00010   0.01201  -0.01709   0.00518  -3.11468
   D27        0.21561   0.00022   0.01109  -0.00804   0.00790   0.22351
   D28       -0.00103   0.00007   0.00346  -0.00014   0.00343   0.00241
   D29       -3.11677   0.00010   0.00705   0.00142   0.00742  -3.10935
   D30        3.12618   0.00000  -0.00829   0.00072  -0.00784   3.11834
   D31        0.01043   0.00003  -0.00470   0.00228  -0.00385   0.00659
   D32       -0.00534  -0.00006  -0.01003   0.01527  -0.00412  -0.00945
   D33        2.92069   0.00028  -0.00063   0.01028   0.00293   2.92362
   D34        3.10964  -0.00010  -0.01361   0.01359  -0.00812   3.10153
   D35       -0.24751   0.00025  -0.00421   0.00859  -0.00107  -0.24859
   D36        1.54157  -0.00117  -0.05617  -0.05900  -0.08011   1.46146
   D37       -2.91067  -0.00071  -0.05254  -0.04691  -0.07162  -2.98229
   D38       -0.44673  -0.00117  -0.05484  -0.05442  -0.07682  -0.52355
   D39       -1.35374  -0.00108  -0.06284  -0.05108  -0.08323  -1.43698
   D40        0.47720  -0.00063  -0.05921  -0.03899  -0.07474   0.40246
   D41        2.94113  -0.00109  -0.06152  -0.04650  -0.07994   2.86120
   D42       -1.03600  -0.00004  -0.00392  -0.00144  -0.00445  -1.04044
   D43        1.06925  -0.00004   0.00281  -0.00249   0.00173   1.07098
   D44        3.10020   0.00002  -0.00272  -0.00004  -0.00274   3.09746
   D45       -3.12334  -0.00003  -0.00270  -0.00140  -0.00337  -3.12671
   D46       -1.01809  -0.00003   0.00402  -0.00244   0.00281  -1.01528
   D47        1.01286   0.00003  -0.00150   0.00000  -0.00166   1.01119
   D48        1.07564   0.00001  -0.00001  -0.00118  -0.00023   1.07541
   D49       -3.10230   0.00001   0.00672  -0.00223   0.00595  -3.09635
   D50       -1.07135   0.00007   0.00120   0.00022   0.00148  -1.06987
   D51        1.74380   0.00004   0.02252  -0.00583   0.01986   1.76366
   D52       -1.29719  -0.00009  -0.03059   0.00066  -0.03062  -1.32781
   D53       -0.36925  -0.00003   0.01277  -0.00508   0.01071  -0.35854
   D54        2.87294  -0.00016  -0.04035   0.00141  -0.03977   2.83317
   D55       -2.39884   0.00012   0.02142  -0.00391   0.01969  -2.37915
   D56        0.84336  -0.00002  -0.03170   0.00258  -0.03079   0.81257
   D57       -3.04578  -0.00010  -0.03117  -0.02680  -0.04164  -3.08742
   D58        0.08138  -0.00033  -0.07123  -0.00588  -0.07370   0.00769
   D59        0.00895   0.00003   0.01472  -0.03227   0.00198   0.01093
   D60        3.13611  -0.00019  -0.02535  -0.01135  -0.03007   3.10603
   D61        3.05825   0.00017   0.02938   0.02379   0.03854   3.09679
   D62       -0.09811   0.00009   0.02138   0.01025   0.02526  -0.07285
   D63       -0.00602   0.00003  -0.01189   0.02882  -0.00041  -0.00643
   D64        3.12081  -0.00005  -0.01988   0.01528  -0.01368   3.10712
   D65       -0.00863  -0.00008  -0.01223   0.02405  -0.00282  -0.01145
   D66        3.00386  -0.00034  -0.02676   0.01192  -0.02258   2.98127
   D67       -3.13653   0.00014   0.02579   0.00423   0.02751  -3.10902
   D68       -0.12404  -0.00013   0.01126  -0.00790   0.00775  -0.11630
   D69        0.00083  -0.00008   0.00472  -0.01503  -0.00133  -0.00051
   D70        3.12481  -0.00008  -0.00425  -0.01295  -0.00935   3.11545
   D71       -3.12594   0.00000   0.01278  -0.00142   0.01208  -3.11385
   D72       -0.00196   0.00000   0.00381   0.00066   0.00406   0.00211
   D73        0.00467   0.00009   0.00445  -0.00526   0.00250   0.00717
   D74       -2.99319   0.00017   0.01812   0.00699   0.02116  -2.97202
   D75       -3.11883   0.00009   0.01361  -0.00734   0.01066  -3.10817
   D76        0.16651   0.00017   0.02728   0.00490   0.02932   0.19583
   D77       -1.07547   0.00141   0.06524   0.06294   0.09062  -0.98485
   D78       -2.91996   0.00074   0.06106   0.04950   0.08094  -2.83902
   D79        0.92294   0.00133   0.06543   0.05963   0.08935   1.01229
   D80        1.90159   0.00114   0.04856   0.04845   0.06794   1.96954
   D81        0.05711   0.00047   0.04439   0.03502   0.05826   0.11537
   D82       -2.38318   0.00107   0.04876   0.04515   0.06667  -2.31651
   D83       -1.06307   0.00006  -0.00076   0.00572   0.00157  -1.06150
   D84        3.09126   0.00013   0.00070   0.00432   0.00243   3.09370
   D85        1.06843  -0.00009  -0.00206   0.00317  -0.00075   1.06768
   D86        1.06518   0.00000   0.00157   0.00140   0.00213   1.06732
   D87       -1.06367   0.00007   0.00303   0.00000   0.00299  -1.06068
   D88       -3.08650  -0.00015   0.00027  -0.00115  -0.00019  -3.08669
   D89       -3.14053   0.00003   0.00039   0.00378   0.00189  -3.13864
   D90        1.01380   0.00010   0.00184   0.00238   0.00275   1.01655
   D91       -1.00903  -0.00012  -0.00091   0.00123  -0.00043  -1.00946
   D92        0.03906  -0.00001   0.00763   0.00401   0.00919   0.04826
   D93       -3.09946  -0.00007   0.00960  -0.00794   0.00638  -3.09308
   D94        2.16621   0.00007   0.00998   0.00663   0.01261   2.17882
   D95       -0.97231   0.00001   0.01195  -0.00531   0.00979  -0.96252
   D96       -2.09032   0.00003   0.00512   0.00569   0.00741  -2.08291
   D97        1.05435  -0.00004   0.00709  -0.00625   0.00460   1.05894
   D98       -3.13732  -0.00007  -0.00177  -0.00577  -0.00416  -3.14149
   D99        0.01386   0.00003   0.00305  -0.00015   0.00294   0.01680
   D100       0.00165  -0.00002  -0.00349   0.00442  -0.00176  -0.00012
   D101      -3.13036   0.00008   0.00134   0.01004   0.00534  -3.12502
   D102       3.13853   0.00006   0.00397   0.00021   0.00405  -3.14060
   D103      -0.00314   0.00003  -0.00061   0.00533   0.00150  -0.00164
   D104      -0.00067   0.00001   0.00546  -0.00907   0.00187   0.00119
   D105       3.14084  -0.00002   0.00088  -0.00395  -0.00069   3.14015
   D106      -0.00202   0.00002   0.00028   0.00179   0.00102  -0.00099
   D107       3.08321   0.00013   0.00418   0.00540   0.00634   3.08955
   D108       3.13055  -0.00008  -0.00427  -0.00352  -0.00569   3.12486
   D109      -0.06740   0.00004  -0.00036   0.00009  -0.00038  -0.06778
   D110      -0.00058   0.00000  -0.00560   0.01075  -0.00132  -0.00190
   D111       3.14017  -0.00003  -0.00448   0.00385  -0.00299   3.13719
   D112       3.14109   0.00003  -0.00103   0.00563   0.00124  -3.14086
   D113      -0.00134   0.00000   0.00009  -0.00126  -0.00043  -0.00177
   D114       0.00156  -0.00001   0.00324  -0.00760   0.00020   0.00176
   D115      -3.05880  -0.00013  -0.00126  -0.01330  -0.00667  -3.06547
   D116      -3.13916   0.00002   0.00208  -0.00046   0.00191  -3.13726
   D117       0.08366  -0.00010  -0.00243  -0.00615  -0.00496   0.07871
   D118      -0.97647   0.00008   0.00133  -0.00611  -0.00071  -0.97718
   D119       0.89574  -0.00036  -0.00570  -0.00782  -0.00937   0.88638
   D120       3.07868  -0.00019  -0.00406  -0.00909  -0.00775   3.07093
   D121       2.07986   0.00018   0.00641  -0.00026   0.00675   2.08661
   D122      -2.33111  -0.00026  -0.00062  -0.00197  -0.00191  -2.33302
   D123      -0.14818  -0.00009   0.00102  -0.00324  -0.00029  -0.14847
   D124      -1.64196  -0.00128  -0.04578  -0.03086  -0.05871  -1.70068
   D125       2.68990  -0.00065  -0.03754  -0.02216  -0.04589   2.64401
   D126       0.54788  -0.00083  -0.04000  -0.02436  -0.04978   0.49810
   D127       1.30103   0.00123   0.05832   0.04316   0.07507   1.37610
   D128      -0.65029   0.00186   0.06657   0.05185   0.08789  -0.56240
   D129      -2.79232   0.00168   0.06410   0.04966   0.08401  -2.70831
         Item               Value     Threshold  Converged?
 Maximum Force            0.006930     0.000450     NO 
 RMS     Force            0.000650     0.000300     NO 
 Maximum Displacement     0.457505     0.001800     NO 
 RMS     Displacement     0.083219     0.001200     NO 
 Predicted change in Energy=-1.294439D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384207   -2.648128    3.075850
      2          6           0       -2.883983   -3.426197    1.828504
      3          6           0       -1.660875   -2.819140    1.198090
      4          6           0       -1.461158   -2.121509    0.015938
      5          7           0       -0.399565   -2.838614    1.812205
      6          6           0        0.494735   -2.171074    1.019532
      7          7           0       -0.118676   -1.709923   -0.086837
      8          6           0       -2.046017    4.208493    2.700645
      9          6           0       -2.034296    4.434840    1.164437
     10          6           0       -0.986287    3.626717    0.448018
     11          6           0       -1.057060    2.449572   -0.283374
     12          7           0        0.377732    3.951931    0.457738
     13          6           0        1.072653    2.996470   -0.233658
     14          7           0        0.228960    2.055683   -0.698297
     15          6           0        5.226600    0.279537    2.435484
     16          6           0        5.902718   -0.049924    1.090293
     17          6           0        4.929004   -0.177167   -0.050107
     18          6           0        3.552379   -0.008983   -0.139558
     19          7           0        5.326913   -0.528027   -1.345191
     20          6           0        4.228492   -0.562266   -2.159649
     21          7           0        3.122190   -0.253228   -1.465380
     22          1           0       -4.281009   -3.131591    3.478705
     23          1           0       -3.641149   -1.613815    2.821248
     24          1           0       -2.631916   -2.630051    3.875101
     25          1           0       -3.679642   -3.461781    1.077068
     26          1           0       -2.677132   -4.468704    2.109590
     27          1           0       -2.189809   -1.910308   -0.751672
     28          1           0       -0.186925   -3.296738    2.691043
     29          1           0        1.542366   -2.067170    1.252205
     30          1           0       -2.235504    3.156714    2.944292
     31          1           0       -2.838405    4.812085    3.157086
     32          1           0       -1.095840    4.504767    3.163155
     33          1           0       -3.013691    4.170831    0.750827
     34          1           0       -1.887515    5.503619    0.955876
     35          1           0       -1.939115    1.864059   -0.489598
     36          1           0        0.776940    4.778756    0.887443
     37          1           0        2.138855    3.025088   -0.393902
     38          1           0        4.690370    1.236040    2.394880
     39          1           0        4.523982   -0.507667    2.736772
     40          1           0        5.986728    0.361134    3.219083
     41          1           0        6.468434   -0.988371    1.186783
     42          1           0        6.638419    0.731979    0.850994
     43          1           0        2.873700    0.279074    0.648659
     44          1           0        6.279913   -0.723223   -1.632903
     45          1           0        4.272824   -0.804099   -3.209351
     46          8           0       -0.662919   -0.271804   -3.701438
     47          1           0       -0.463570   -0.777382   -4.512249
     48          1           0       -1.549032    0.131688   -3.780547
     49         20           0        0.703041   -0.103286   -1.731537
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552896   0.000000
     3  C    2.554428   1.503973   0.000000
     4  C    3.652192   2.648025   1.387105   0.000000
     5  N    3.246717   2.553008   1.403003   2.206308   0.000000
     6  C    4.416131   3.693982   2.257991   2.198903   1.368836
     7  N    4.641821   3.776380   2.293420   1.407914   2.226927
     8  C    6.996054   7.729897   7.196780   6.900626   7.291217
     9  C    7.459503   7.934662   7.263664   6.680812   7.482987
    10  C    7.213127   7.433074   6.524321   5.783970   6.633684
    11  C    6.533493   6.505562   5.506238   4.598659   5.726139
    12  N    8.035388   8.182576   7.109954   6.361083   6.967803
    13  C    7.916939   7.820366   6.583570   5.716310   6.356193
    14  N    7.030291   6.791623   5.561624   4.562408   5.536408
    15  C    9.117416   8.937698   7.653121   7.506353   6.462591
    16  C    9.845814   9.441942   8.055315   7.724789   6.929409
    17  C    9.218824   8.667649   7.208642   6.679745   6.240605
    18  C    8.088273   7.548336   6.071598   5.442656   5.237753
    19  N    9.996201   9.267715   7.781173   7.104207   6.935454
    20  C    9.471771   8.642613   7.145105   6.287808   6.509708
    21  N    8.288034   7.549273   6.046130   5.166416   5.461643
    22  H    1.095574   2.182117   3.487683   4.578491   4.234225
    23  H    1.095739   2.200811   2.830007   3.588855   3.609178
    24  H    1.097757   2.210417   2.853957   4.064780   3.046708
    25  H    2.178174   1.094987   2.122041   2.800714   3.418723
    26  H    2.179016   1.099371   2.141184   3.372135   2.816548
    27  H    4.076872   3.071988   2.215247   1.079242   3.261930
    28  H    3.285024   2.834582   2.151636   3.187636   1.013632
    29  H    5.285292   4.666009   3.290766   3.248455   2.163290
    30  H    5.918869   6.708221   6.252220   6.085599   6.371519
    31  H    7.480593   8.344848   7.966168   7.735525   8.141857
    32  H    7.510536   8.238868   7.603971   7.344792   7.499008
    33  H    7.213960   7.674181   7.133713   6.522574   7.555958
    34  H    8.554844   9.027516   8.329367   7.694664   8.517051
    35  H    5.929632   5.852622   4.985786   4.045833   5.457440
    36  H    8.789930   9.033781   7.985454   7.306317   7.762968
    37  H    8.644580   8.472725   7.150342   6.294086   6.759696
    38  H    8.986060   8.912242   7.629882   7.400932   6.545972
    39  H    8.199755   8.013782   6.779594   6.769736   5.525346
    40  H    9.843302   9.745107   8.525514   8.479072   7.280277
    41  H   10.168476   9.686202   8.332917   8.095265   7.140306
    42  H   10.808706  10.436574   9.033781   8.628027   7.950238
    43  H    7.322647   6.947804   5.519346   4.995411   4.667771
    44  H   10.921210  10.161909   8.686973   8.037292   7.807629
    45  H   10.076424   9.136481   7.661248   6.709442   7.154474
    46  O    7.680101   6.742669   5.611614   4.228176   6.087539
    47  H    8.343204   7.285587   6.181447   4.827664   6.652180
    48  H    7.622691   6.775109   5.788499   4.415645   6.436058
    49  Ca   6.803880   6.048337   4.641840   3.436663   4.610409
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.346471   0.000000
     8  C    7.069684   6.819996   0.000000
     9  C    7.074963   6.556936   1.552838   0.000000
    10  C    6.011193   5.433098   2.556525   1.504873   0.000000
    11  C    5.045394   4.268559   3.602250   2.644321   1.387665
    12  N    6.149836   5.709604   3.312252   2.559396   1.402286
    13  C    5.348643   4.857052   4.450307   3.698204   2.258568
    14  N    4.570235   3.830735   4.622003   3.775247   2.293253
    15  C    5.513707   6.236348   8.270306   8.461839   7.331685
    16  C    5.809523   6.355975   9.160225   9.116732   7.835088
    17  C    4.978206   5.275393   8.686286   8.439981   7.050414
    18  C    3.920117   4.046310   7.562796   7.256646   5.844917
    19  N    5.625075   5.712686   9.652125   9.225817   7.767496
    20  C    5.161046   4.950913   9.260241   8.674280   7.179236
    21  N    4.093463   3.811241   7.998317   7.448709   5.966126
    22  H    5.456908   5.662088   7.712159   8.225231   8.106478
    23  H    4.545575   4.568808   6.038067   6.474042   6.335905
    24  H    4.259212   4.781210   6.963354   7.590621   7.321212
    25  H    4.369744   4.135717   8.008610   8.066686   7.608987
    26  H    4.065473   4.356702   8.720172   8.976616   8.435379
    27  H    3.226753   2.184433   7.027011   6.629974   5.791922
    28  H    2.127376   3.199884   7.732063   8.094480   7.321501
    29  H    1.078176   2.163266   7.372816   7.421344   6.281812
    30  H    6.288420   6.111699   1.096133   2.200449   2.830694
    31  H    8.027668   7.775381   1.095692   2.181641   3.489196
    32  H    7.189708   7.080938   1.097511   2.209178   2.855686
    33  H    7.252656   6.608030   2.177063   1.095439   2.120877
    34  H    8.036173   7.500083   2.178691   1.098786   2.143103
    35  H    4.948070   4.031075   3.960486   3.058399   2.212232
    36  H    6.956811   6.622259   3.403231   2.845708   2.151571
    37  H    5.630366   5.254623   5.337586   4.672367   3.292006
    38  H    5.577039   6.161538   7.369388   7.547679   6.459880
    39  H    4.685154   5.565291   8.087543   8.361317   7.259104
    40  H    6.435223   7.245299   8.921656   9.227865   8.183262
    41  H    6.091949   6.747798  10.089353  10.085046   8.798732
    42  H    6.797130   7.245740   9.535553   9.435328   8.165662
    43  H    3.435149   3.667613   6.622280   6.451732   5.113362
    44  H    6.526865   6.656263  10.602951  10.176286   8.720658
    45  H    5.833184   5.464054   9.999094   9.292807   7.788885
    46  O    5.218711   3.928069   7.935533   6.907236   5.702721
    47  H    5.784577   4.535731   8.910046   7.865062   6.653839
    48  H    5.702671   4.368174   7.672886   6.573086   5.514768
    49  Ca   3.447828   2.441627   6.767052   6.039393   4.638665
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205665   0.000000
    13  C    2.199374   1.368886   0.000000
    14  N    1.407536   2.225827   1.346397   0.000000
    15  C    7.182313   6.396052   5.635719   6.160494   0.000000
    16  C    7.521499   6.851309   5.861987   6.310639   1.541174
    17  C    6.541188   6.166152   4.997711   5.243681   2.544662
    18  C    5.226098   5.111162   3.897517   3.952233   3.084980
    19  N    7.123810   6.914837   5.635274   5.751796   3.867264
    20  C    6.366211   6.485140   5.131604   4.998546   4.777039
    21  N    5.115506   5.377155   4.034635   3.780247   4.464204
    22  H    7.463006   9.000355   8.944074   8.043319  10.154739
    23  H    5.729512   7.260517   7.266849   6.389848   9.075823
    24  H    6.750974   8.003676   7.890720   7.145396   8.502616
    25  H    6.608543   8.474018   8.124735   6.990816   9.755199
    26  H    7.497563   9.108671   8.676434   7.674452   9.226103
    27  H    4.528904   6.513123   5.915104   4.645683   8.364000
    28  H    6.528734   7.605898   7.053005   6.348937   6.493173
    29  H    5.432861   6.182000   5.298006   4.746305   4.525568
    30  H    3.508077   3.693822   4.590092   4.533685   8.013740
    31  H    4.537777   4.286010   5.485433   5.645392   9.279494
    32  H    4.012965   3.129908   4.302983   4.760663   7.639066
    33  H    2.803695   3.411095   4.364234   4.133835   9.267288
    34  H    3.398911   2.790560   4.057510   4.370814   8.949353
    35  H    1.078599   3.259515   3.227786   2.186509   7.900271
    36  H    3.187391   1.013732   2.126231   3.198434   6.514513
    37  H    3.249201   2.164690   1.078557   2.163354   5.007759
    38  H    6.455901   5.452287   4.805852   5.490332   1.097310
    39  H    7.001041   6.501799   5.745790   6.067757   1.097332
    40  H    8.139025   7.209694   6.558548   7.167235   1.094751
    41  H    8.403206   7.876213   6.856462   7.193805   2.170022
    42  H    7.966009   7.051165   6.105910   6.725597   2.169918
    43  H    4.585915   4.444792   3.377350   3.459086   2.954468
    44  H    8.106727   7.814319   6.550539   6.723826   4.320506
    45  H    6.896041   7.158149   5.791387   5.553070   5.826502
    46  O    4.386844   6.018442   5.071422   3.902756   8.523627
    47  H    5.352462   6.911943   5.908323   4.801259   9.042462
    48  H    4.224316   6.022436   5.259337   4.045155   9.196200
    49  Ca   3.422312   4.619906   3.462476   2.439977   6.162240
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504932   0.000000
    18  C    2.652979   1.389742   0.000000
    19  N    2.547885   1.399528   2.207245   0.000000
    20  C    3.691564   2.255922   2.200914   1.367861   0.000000
    21  N    3.782080   2.296379   1.415105   2.225031   1.342169
    22  H   10.904561  10.295896   9.176299  11.061676  10.526351
    23  H    9.824833   9.151839   7.942840   9.948080   9.372638
    24  H    9.340888   8.865180   7.825152   9.747457   9.367985
    25  H   10.171655   9.282672   8.105808   9.777131   9.023420
    26  H    9.704556   8.996382   7.984647   9.567089   9.009678
    27  H    8.505460   7.360263   6.079675   7.665773   6.707772
    28  H    7.084345   6.589260   5.727480   7.372879   7.106508
    29  H    4.807095   4.091142   3.195824   4.841304   4.595732
    30  H    8.941504   8.450525   7.282263   9.442835   9.036829
    31  H   10.213618   9.772992   8.657521  10.745219  10.348544
    32  H    8.603591   8.279149   7.272399   9.322337   9.074998
    33  H    9.870783   9.090269   7.834341   9.799910   9.128104
    34  H    9.568053   8.930189   7.821841   9.681097   9.160077
    35  H    8.225188   7.178497   5.812686   7.697355   6.834874
    36  H    7.044920   6.532979   5.628520   7.338179   7.051560
    37  H    5.081850   4.261170   3.356832   4.867576   4.511491
    38  H    2.196688   2.834090   3.044418   4.183928   4.918432
    39  H    2.195754   2.835484   3.076682   4.160233   4.905633
    40  H    2.169741   3.477952   4.164554   4.696655   5.733657
    41  H    1.100012   2.134899   3.349889   2.815294   4.049384
    42  H    1.099952   2.135563   3.324734   2.851472   4.067774
    43  H    3.078673   2.218267   1.079290   3.262684   3.229537
    44  H    2.830442   2.151366   3.190558   1.014440   2.124075
    45  H    4.659643   3.287011   3.251905   2.159262   1.078111
    46  O    8.131267   6.679130   5.524926   6.441711   5.136865
    47  H    8.511597   7.025014   5.986545   6.604705   5.253232
    48  H    8.904304   7.481746   6.269050   7.324261   6.040585
    49  Ca   5.916266   4.548783   3.265275   4.659384   3.580886
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.356083   0.000000
    23  H    8.122138   1.773504   0.000000
    24  H    8.202424   1.768666   1.778171   0.000000
    25  H    7.938751   2.497704   2.541383   3.101370   0.000000
    26  H    8.011415   2.496951   3.096155   2.549455   1.756423
    27  H    5.610047   4.874499   3.867823   4.703246   2.823289
    28  H    6.122829   4.172434   3.844587   2.797222   3.851134
    29  H    3.629255   6.324712   5.434727   4.961961   5.407863
    30  H    7.731610   6.634189   4.974829   5.874538   7.026844
    31  H    9.085884   8.080008   6.484548   7.479543   8.572690
    32  H    7.864708   8.280027   6.635702   7.332941   8.630972
    33  H    7.882443   7.897644   6.175960   7.493920   7.668552
    34  H    8.006305   9.309153   7.563909   8.673673   9.143567
    35  H    5.572420   6.796206   5.094530   6.302983   5.817942
    36  H    6.029663   9.740178   8.007751   8.685437   9.370354
    37  H    3.586414   9.701362   8.078679   8.541969   8.837315
    38  H    4.424784  10.036758   8.815763   8.411515   9.688305
    39  H    4.437098   9.217554   8.240149   7.550310   8.875858
    40  H    5.525143  10.848638   9.836397   9.146507  10.613276
    41  H    4.332638  11.198072  10.259938   9.630086  10.445729
    42  H    4.324359  11.877118  10.726330  10.314436  11.140068
    43  H    2.194141   8.416154   7.123653   7.013184   7.558031
    44  H    3.196900  11.977556  10.911466  10.648700  10.678782
    45  H    2.160753  11.104746   9.982722  10.059772   9.416920
    46  O    4.396289   8.533663   7.294949   8.175709   6.489275
    47  H    4.734536   9.163541   8.035970   8.858993   6.984954
    48  H    5.227665   8.414834   7.141949   8.210286   6.406945
    49  Ca   2.438361   7.820358   6.471595   6.995776   6.194810
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.869069   0.000000
    28  H    2.812957   4.217348   0.000000
    29  H    4.930176   4.239016   2.563696   0.000000
    30  H    7.683668   6.271917   6.775533   6.665165   0.000000
    31  H    9.341107   7.803180   8.544036   8.375194   1.774549
    32  H    9.172440   7.594460   7.868449   7.335000   1.778759
    33  H    8.752204   6.317953   8.217033   7.740910   2.538759
    34  H   10.069845   7.614027   9.129573   8.316775   3.095619
    35  H    6.885080   3.791751   6.310347   5.532554   3.681088
    36  H    9.946847   7.498791   8.330403   6.898234   3.992050
    37  H    9.253005   6.574455   7.408888   5.384845   5.504169
    38  H    9.322316   8.193727   6.664967   4.703917   7.208230
    39  H    8.242525   7.694909   5.474819   3.677774   7.691645
    40  H    9.981021   9.369210   7.195335   5.433013   8.688837
    41  H    9.828819   8.920356   7.203135   5.043237   9.799444
    42  H   10.742935   9.353492   8.136440   5.828032   9.434391
    43  H    7.448990   5.691524   5.130808   2.764341   6.297198
    44  H   10.404977   8.597786   8.193868   5.707398  10.417147
    45  H    9.488011   7.002108   7.804951   5.381100   9.793554
    46  O    7.445741   3.703675   7.088061   5.711847   7.641563
    47  H    7.897751   4.290147   7.636171   6.238290   8.614921
    48  H    7.558434   3.708696   7.449223   6.302405   7.405774
    49  Ca   6.725823   3.548809   5.527150   3.669335   6.412958
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769467   0.000000
    33  H    2.496401   3.099837   0.000000
    34  H    2.495544   2.548831   1.756884   0.000000
    35  H    4.774713   4.585527   2.831001   3.916434   0.000000
    36  H    4.268853   2.959939   3.841499   2.762142   4.215288
    37  H    6.369929   5.030443   5.401098   4.916978   4.241106
    38  H    8.369678   6.689922   8.406454   7.971922   7.257045
    39  H    9.092918   7.542460   9.091140   8.967410   7.603037
    40  H    9.884219   8.205827  10.080358   9.673209   8.878744
    41  H   11.142021   9.555044  10.803616  10.584004   9.035125
    42  H   10.572394   8.910599  10.246899   9.770931   8.755163
    43  H    7.711584   6.319527   7.058157   7.075268   5.193360
    44  H   11.693047  10.234050  10.770562  10.591611   8.692157
    45  H   11.074413   9.880053   9.670896   9.751215   7.287270
    46  O    8.810109   8.374108   6.714596   7.519689   4.062819
    47  H    9.782673   9.338774   7.660803   8.448609   5.033504
    48  H    8.467547   8.218528   6.244457   7.169792   3.739467
    49  Ca   7.784687   6.959033   6.184198   6.735767   3.520489
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.563594   0.000000
    38  H    5.489822   4.181893   0.000000
    39  H    6.738443   5.288696   1.784681   0.000000
    40  H    7.217605   5.912397   1.767856   1.768352   0.000000
    41  H    8.108173   6.111601   3.093382   2.532674   2.486654
    42  H    7.122827   5.201364   2.536248   3.092527   2.483963
    43  H    4.969965   3.027791   2.695434   2.775357   4.037915
    44  H    8.179647   5.721304   4.752725   4.714214   4.980317
    45  H    7.757139   5.209918   5.978622   5.958803   6.754258
    46  O    6.974180   5.446029   8.252054   8.271041   9.618317
    47  H    7.846414   6.179982   8.850164   8.803222  10.132920
    48  H    6.985379   5.782874   8.847917   8.931166  10.287621
    49  Ca   5.540655   3.692905   5.892360   5.893123   7.255458
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761038   0.000000
    43  H    3.849430   3.797258   0.000000
    44  H    2.838392   2.901014   4.220475   0.000000
    45  H    4.917383   4.943883   4.244415   2.553455   0.000000
    46  O    8.675504   8.662664   5.633337   7.258480   4.988692
    47  H    8.976423   9.026671   6.236060   7.332675   4.912401
    48  H    9.497824   9.425809   6.261002   8.163065   5.924185
    49  Ca   6.522248   6.526549   3.243963   5.612089   3.926630
                   46         47         48         49
    46  O    0.000000
    47  H    0.976096   0.000000
    48  H    0.976863   1.593745   0.000000
    49  Ca   2.403072   3.089943   3.053766   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.748487   -2.860864   -1.735567
      2          6           0        3.958607   -3.606618   -0.625871
      3          6           0        2.614744   -2.995938   -0.337713
      4          6           0        2.125405   -2.265027    0.734843
      5          7           0        1.544826   -3.049997   -1.243678
      6          6           0        0.479088   -2.369781   -0.719063
      7          7           0        0.797400   -1.867349    0.488921
      8          6           0        3.327727    3.986715   -1.927635
      9          6           0        2.935037    4.259787   -0.450295
     10          6           0        1.746000    3.460887    0.010783
     11          6           0        1.638891    2.307647    0.775099
     12          7           0        0.425372    3.768529   -0.346576
     13          6           0       -0.414701    2.826032    0.182408
     14          7           0        0.291998    1.910548    0.871793
     15          6           0       -3.766115   -0.023135   -3.340602
     16          6           0       -4.752685   -0.319739   -2.194337
     17          6           0       -4.091024   -0.399821   -0.845036
     18          6           0       -2.780176   -0.211737   -0.423505
     19          7           0       -4.795546   -0.715857    0.322203
     20          6           0       -3.932796   -0.711393    1.383656
     21          7           0       -2.690483   -0.409897    0.974783
     22          1           0        5.719305   -3.345147   -1.888095
     23          1           0        4.929671   -1.816107   -1.459342
     24          1           0        4.217399   -2.876676   -2.696174
     25          1           0        4.543631   -3.609222    0.299731
     26          1           0        3.832549   -4.659747   -0.915087
     27          1           0        2.640374   -2.021325    1.651456
     28          1           0        1.558465   -3.537421   -2.132318
     29          1           0       -0.478797   -2.286183   -1.206843
     30          1           0        3.576440    2.930432   -2.082286
     31          1           0        4.205678    4.585944   -2.193468
     32          1           0        2.520280    4.256768   -2.620188
     33          1           0        3.782750    4.020851    0.201071
     34          1           0        2.736308    5.332523   -0.319618
     35          1           0        2.445105    1.739819    1.212092
     36          1           0        0.141191    4.576753   -0.888487
     37          1           0       -1.487505    2.846173    0.072996
     38          1           0       -3.261007    0.940808   -3.200000
     39          1           0       -3.007188   -0.810320   -3.432846
     40          1           0       -4.308962    0.024918   -4.290069
     41          1           0       -5.272609   -1.267714   -2.396941
     42          1           0       -5.528294    0.459837   -2.170129
     43          1           0       -1.928818    0.060556   -1.028413
     44          1           0       -5.789204   -0.914088    0.371551
     45          1           0       -4.234503   -0.921537    2.397133
     46          8           0        0.423299   -0.312616    4.076759
     47          1           0        0.031747   -0.795611    4.829199
     48          1           0        1.260391    0.104183    4.359276
     49         20           0       -0.413235   -0.221574    1.825831
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809373      0.1414146      0.1119962
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1896.6794115153 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12509 LenP2D=   48404.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.72D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992    0.000959    0.003972    0.000282 Ang=   0.47 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11393000     A.U. after   11 cycles
            NFock= 11  Conv=0.62D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12509 LenP2D=   48404.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000305120   -0.000888700   -0.000392654
      3        6           0.000264251   -0.000495112    0.001095507
      4        6          -0.002797821   -0.000125191    0.001207863
      5        7          -0.000337848    0.000940367   -0.002523693
      6        6           0.001222450   -0.001845164    0.001597333
      7        7           0.000083927    0.001648691   -0.002412126
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000158980    0.000186283   -0.000901974
     10        6          -0.000106800    0.000361196    0.000054382
     11        6          -0.001552780    0.000818115    0.004071751
     12        7          -0.000673116   -0.001213083   -0.001119307
     13        6           0.001493320    0.002595436   -0.000356189
     14        7          -0.000389919   -0.003080294   -0.001673768
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000020887   -0.000029847   -0.000095052
     17        6          -0.001645630    0.000202279    0.001059817
     18        6           0.004903258   -0.000219663    0.000829535
     19        7          -0.001274492    0.000224360   -0.001086795
     20        6           0.002015635   -0.001028007   -0.003364973
     21        7          -0.004112065    0.001085396    0.002139313
     22        1           0.000214702    0.000131579   -0.000078770
     23        1          -0.000002362    0.000372166    0.000033983
     24        1          -0.000110906    0.000165094   -0.000049345
     25        1          -0.000224773    0.000081669   -0.000219865
     26        1          -0.000188376    0.000131234   -0.000318386
     27        1          -0.000537002   -0.000050181    0.000392679
     28        1           0.000222625    0.000077802    0.000455032
     29        1           0.000268767    0.000103479    0.000630309
     30        1           0.000110021   -0.000065587    0.000166096
     31        1           0.000158700   -0.000227889   -0.000058532
     32        1          -0.000056618   -0.000246064    0.000002274
     33        1          -0.000179692    0.000078356    0.000062127
     34        1          -0.000180304   -0.000095102   -0.000332951
     35        1          -0.000736134    0.000203080   -0.000688849
     36        1           0.000306391    0.000243249    0.000368342
     37        1           0.000299257    0.000292864    0.000360386
     38        1          -0.000040975   -0.000043663   -0.000037224
     39        1          -0.000041251    0.000063717   -0.000023272
     40        1          -0.000377865    0.000086789    0.000205649
     41        1           0.000018699    0.000297651    0.000081275
     42        1          -0.000008873   -0.000171698    0.000155739
     43        1           0.000001945    0.000034106    0.000085120
     44        1           0.000208773   -0.000074966   -0.000082876
     45        1           0.000291472   -0.000320371   -0.000531116
     46        8           0.002200210   -0.001043982    0.004939234
     47        1          -0.000580343   -0.000515786   -0.002608517
     48        1          -0.000791841    0.001380104   -0.002335422
     49       20           0.001318904    0.000037347    0.000719957
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004939234 RMS     0.001177538

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003285735 RMS     0.000702881
 Search for a local minimum.
 Step number   7 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7
 DE= -1.33D-03 DEPred=-1.29D-03 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 3.83D-01 DXNew= 1.1717D+00 1.1487D+00
 Trust test= 1.02D+00 RLast= 3.83D-01 DXMaxT set to 1.15D+00
 ITU=  1  1  1  0  0  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00718   0.00750
     Eigenvalues ---    0.00839   0.00980   0.01384   0.01418   0.01623
     Eigenvalues ---    0.01835   0.01851   0.01864   0.01907   0.01921
     Eigenvalues ---    0.01955   0.02010   0.02129   0.02151   0.02217
     Eigenvalues ---    0.02278   0.02283   0.02322   0.02460   0.02703
     Eigenvalues ---    0.02860   0.03064   0.03544   0.03930   0.03953
     Eigenvalues ---    0.03982   0.05049   0.05250   0.05301   0.05311
     Eigenvalues ---    0.05323   0.05338   0.05367   0.05560   0.05568
     Eigenvalues ---    0.05587   0.05705   0.05880   0.06762   0.08004
     Eigenvalues ---    0.08421   0.09509   0.09529   0.09543   0.11341
     Eigenvalues ---    0.11605   0.12497   0.12935   0.12966   0.13053
     Eigenvalues ---    0.13990   0.14904   0.15978   0.15987   0.15990
     Eigenvalues ---    0.15994   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16011   0.16018
     Eigenvalues ---    0.16138   0.17167   0.20004   0.20807   0.22087
     Eigenvalues ---    0.22657   0.22733   0.22870   0.23085   0.23230
     Eigenvalues ---    0.23543   0.23707   0.24403   0.24772   0.24851
     Eigenvalues ---    0.26509   0.27356   0.27426   0.28177   0.31897
     Eigenvalues ---    0.32028   0.32317   0.33710   0.33721   0.33763
     Eigenvalues ---    0.33782   0.33844   0.33907   0.34021   0.34023
     Eigenvalues ---    0.34091   0.34096   0.34113   0.34206   0.34238
     Eigenvalues ---    0.34262   0.34396   0.35697   0.36017   0.36218
     Eigenvalues ---    0.36320   0.36352   0.36361   0.39479   0.40085
     Eigenvalues ---    0.40685   0.42748   0.42838   0.43018   0.45184
     Eigenvalues ---    0.45321   0.45418   0.45556   0.45578   0.47435
     Eigenvalues ---    0.48428   0.49597   0.49639   0.52224   0.53319
     Eigenvalues ---    0.54328   0.54919   0.582851000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5
 RFO step:  Lambda=-2.56474671D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.77849   -2.23678    1.45829
 Iteration  1 RMS(Cart)=  0.05833577 RMS(Int)=  0.00084770
 Iteration  2 RMS(Cart)=  0.00161737 RMS(Int)=  0.00007956
 New curvilinear step failed, DQL= 1.09D-05 SP=-8.97D-02.
 ITry= 1 IFail=1 DXMaxC= 2.46D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05461927 RMS(Int)=  0.00074323
 Iteration  2 RMS(Cart)=  0.00142132 RMS(Int)=  0.00007179
 New curvilinear step failed, DQL= 8.19D-06 SP=-9.92D-02.
 ITry= 2 IFail=1 DXMaxC= 2.33D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05090878 RMS(Int)=  0.00064614
 Iteration  2 RMS(Cart)=  0.00123859 RMS(Int)=  0.00006714
 New curvilinear step failed, DQL= 5.99D-06 SP=-1.12D-01.
 ITry= 3 IFail=1 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04720671 RMS(Int)=  0.00055651
 Iteration  2 RMS(Cart)=  0.00106916 RMS(Int)=  0.00006561
 New curvilinear step failed, DQL= 4.33D-06 SP=-1.26D-01.
 ITry= 4 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04351620 RMS(Int)=  0.00047447
 Iteration  2 RMS(Cart)=  0.00091288 RMS(Int)=  0.00006679
 New curvilinear step failed, DQL= 3.19D-06 SP=-1.31D-01.
 ITry= 5 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03984142 RMS(Int)=  0.00040015
 Iteration  2 RMS(Cart)=  0.00076980 RMS(Int)=  0.00006999
 New curvilinear step failed, DQL= 2.30D-06 SP=-1.21D-01.
 ITry= 6 IFail=1 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03618817 RMS(Int)=  0.00033376
 Iteration  2 RMS(Cart)=  0.00063991 RMS(Int)=  0.00007446
 New curvilinear step failed, DQL= 1.63D-06 SP=-9.89D-02.
 ITry= 7 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03256460 RMS(Int)=  0.00027560
 Iteration  2 RMS(Cart)=  0.00052315 RMS(Int)=  0.00007960
 New curvilinear step failed, DQL= 1.11D-06 SP=-7.88D-02.
 ITry= 8 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02898280 RMS(Int)=  0.00022604
 Iteration  2 RMS(Cart)=  0.00041946 RMS(Int)=  0.00008494
 New curvilinear step failed, DQL= 7.39D-07 SP=-6.83D-02.
 ITry= 9 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02546127 RMS(Int)=  0.00018554
 Iteration  2 RMS(Cart)=  0.00032875 RMS(Int)=  0.00009015
 New curvilinear step failed, DQL= 4.72D-07 SP=-6.62D-02.
 ITry=10 IFail=1 DXMaxC= 1.24D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01168216 RMS(Int)=  0.01181906 XScale=  5.00120937
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01168139 RMS(Int)=  0.00886813 XScale=  2.50093286
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01167894 RMS(Int)=  0.00592205 XScale=  1.66736407
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01167485 RMS(Int)=  0.00298743 XScale=  1.25044852
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01167335 RMS(Int)=  0.00031966 XScale=  0.99999864
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000205 RMS(Int)=  0.00000298 XScale=  5.05790784
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00049   0.00000   0.00000  -0.00002  -6.39525
    Y1       -5.00424   0.00011   0.00000   0.00000  -0.00002  -5.00426
    Z1        5.81251   0.00007   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641  -0.00037   0.00000   0.00000  -0.00001  -3.86643
    Y8        7.95290   0.00012   0.00000   0.00000   0.00003   7.95293
    Z8        5.10348   0.00012   0.00000   0.00000   0.00000   5.10348
   X15        9.87684   0.00000   0.00000   0.00000   0.00004   9.87688
   Y15        0.52825  -0.00017   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00076   0.00000   0.00000   0.00000   4.60240
    R1        2.93455  -0.00004  -0.00072  -0.00042   0.00064   2.93518
    R2        2.07034  -0.00026  -0.00002  -0.00045  -0.00038   2.06995
    R3        2.07065   0.00034  -0.00015   0.00070   0.00197   2.07262
    R4        2.07446  -0.00011   0.00001  -0.00015   0.00140   2.07586
    R5        2.84210  -0.00080  -0.00071  -0.00041  -0.00108   2.84102
    R6        2.06923   0.00031   0.00021   0.00047   0.00231   2.07153
    R7        2.07751  -0.00024   0.00036  -0.00040   0.00140   2.07891
    R8        2.62125  -0.00063  -0.00015  -0.00010  -0.00014   2.62111
    R9        2.65129  -0.00052   0.00032  -0.00086   0.00053   2.65182
   R10        2.66057   0.00282  -0.00128   0.00298   0.00224   2.66281
   R11        2.03947   0.00007  -0.00015   0.00013   0.00087   2.04034
   R12        2.58673  -0.00110   0.00062  -0.00110  -0.00047   2.58625
   R13        1.91549   0.00041   0.00004   0.00049   0.00086   1.91635
   R14        2.54446   0.00187   0.00014   0.00257   0.00350   2.54797
   R15        2.03746   0.00041   0.00010   0.00064   0.00131   2.03877
   R16        4.61401  -0.00015   0.00278   0.00080   0.00410   4.61810
   R17        2.93444   0.00008  -0.00077   0.00021  -0.00009   2.93435
   R18        2.07139   0.00008  -0.00026   0.00039   0.00053   2.07192
   R19        2.07056  -0.00026   0.00003  -0.00045  -0.00038   2.07018
   R20        2.07399  -0.00011   0.00004  -0.00031   0.00015   2.07414
   R21        2.84380  -0.00109  -0.00077  -0.00043  -0.00118   2.84262
   R22        2.07008   0.00012   0.00016   0.00014   0.00075   2.07083
   R23        2.07641  -0.00005   0.00031  -0.00013   0.00058   2.07699
   R24        2.62231  -0.00104  -0.00019  -0.00014  -0.00036   2.62194
   R25        2.64994  -0.00018   0.00010  -0.00066   0.00023   2.65017
   R26        2.65986   0.00272  -0.00118   0.00322   0.00244   2.66230
   R27        2.03826   0.00062   0.00009   0.00081   0.00121   2.03947
   R28        2.58682  -0.00063   0.00073  -0.00057   0.00024   2.58706
   R29        1.91568   0.00048   0.00008   0.00058   0.00087   1.91655
   R30        2.54432   0.00232  -0.00004   0.00287   0.00323   2.54755
   R31        2.03818   0.00025   0.00005   0.00025   0.00078   2.03896
   R32        4.61089  -0.00012   0.00265   0.00177   0.00455   4.61544
   R33        2.91240   0.00105  -0.00048   0.00147   0.00102   2.91342
   R34        2.07362  -0.00002  -0.00001   0.00005   0.00005   2.07366
   R35        2.07366  -0.00003   0.00001  -0.00005  -0.00003   2.07363
   R36        2.06878  -0.00011   0.00001  -0.00017  -0.00016   2.06862
   R37        2.84391   0.00055  -0.00025   0.00178   0.00150   2.84541
   R38        2.07872  -0.00024   0.00010  -0.00042  -0.00032   2.07840
   R39        2.07861  -0.00016   0.00011  -0.00018  -0.00007   2.07854
   R40        2.62623  -0.00280  -0.00017  -0.00259  -0.00281   2.62342
   R41        2.64472   0.00194   0.00010   0.00261   0.00274   2.64747
   R42        2.67416   0.00140   0.00140   0.00161   0.00297   2.67713
   R43        2.03956   0.00007   0.00014   0.00001   0.00016   2.03972
   R44        2.58488   0.00036   0.00013   0.00003   0.00022   2.58510
   R45        1.91701   0.00023  -0.00001   0.00032   0.00033   1.91734
   R46        2.53633   0.00329  -0.00061   0.00361   0.00301   2.53934
   R47        2.03733   0.00060   0.00020   0.00074   0.00095   2.03828
   R48        4.60783  -0.00004   0.00406   0.00212   0.00624   4.61408
   R49        1.84455   0.00232  -0.00048   0.00242   0.00280   1.84736
   R50        1.84600   0.00148  -0.00370   0.00492   0.00290   1.84891
   R51        4.54115  -0.00045  -0.00152  -0.00425  -0.00508   4.53607
    A1        1.91552   0.00001  -0.00144   0.00092  -0.00094   1.91458
    A2        1.94105   0.00009   0.00107  -0.00034   0.00111   1.94216
    A3        1.95230   0.00015   0.00043   0.00083   0.00139   1.95370
    A4        1.88603  -0.00003   0.00010  -0.00007  -0.00028   1.88575
    A5        1.87602  -0.00005  -0.00003  -0.00007   0.00000   1.87602
    A6        1.89054  -0.00018  -0.00016  -0.00130  -0.00136   1.88918
    A7        1.97841  -0.00164   0.00226  -0.00113   0.00067   1.97908
    A8        1.91075   0.00043  -0.00031   0.00025   0.00018   1.91093
    A9        1.90749   0.00059   0.00069   0.00097   0.00210   1.90958
   A10        1.89273   0.00044  -0.00123  -0.00040  -0.00151   1.89123
   A11        1.91443   0.00053  -0.00138   0.00068  -0.00108   1.91335
   A12        1.85601  -0.00028  -0.00029  -0.00033  -0.00047   1.85554
   A13        2.31492  -0.00072  -0.00012  -0.00170  -0.00167   2.31325
   A14        2.14366   0.00046   0.00033   0.00140   0.00200   2.14566
   A15        1.82408   0.00025  -0.00089   0.00050  -0.00004   1.82404
   A16        1.92467  -0.00035   0.00081  -0.00060  -0.00020   1.92446
   A17        2.22354  -0.00045  -0.00024  -0.00151  -0.00168   2.22187
   A18        2.13488   0.00080  -0.00060   0.00221   0.00194   2.13682
   A19        1.90403   0.00126   0.00066   0.00123   0.00174   1.90578
   A20        2.18264  -0.00044  -0.00076   0.00004  -0.00043   2.18221
   A21        2.19621  -0.00082   0.00002  -0.00103  -0.00115   2.19506
   A22        1.92326  -0.00049  -0.00098  -0.00040  -0.00155   1.92171
   A23        2.16138  -0.00022   0.00028  -0.00143  -0.00127   2.16011
   A24        2.19812   0.00071   0.00067   0.00186   0.00282   2.20093
   A25        1.84865  -0.00067   0.00044  -0.00083   0.00002   1.84867
   A26        2.16813   0.00101   0.00743   0.01018   0.01739   2.18552
   A27        2.24661  -0.00032  -0.00820  -0.00781  -0.01630   2.23031
   A28        1.94021   0.00015   0.00128  -0.00033   0.00107   1.94128
   A29        1.91482   0.00009  -0.00138   0.00135  -0.00016   1.91466
   A30        1.95090   0.00007   0.00011   0.00045   0.00059   1.95149
   A31        1.88701  -0.00010   0.00003  -0.00044  -0.00050   1.88651
   A32        1.89127  -0.00021  -0.00019  -0.00149  -0.00166   1.88961
   A33        1.87742   0.00000   0.00012   0.00043   0.00060   1.87802
   A34        1.98008  -0.00183   0.00158  -0.00035   0.00103   1.98110
   A35        1.90885   0.00039   0.00012   0.00007   0.00026   1.90912
   A36        1.90770   0.00077   0.00052   0.00090   0.00155   1.90925
   A37        1.88964   0.00068  -0.00066   0.00053   0.00002   1.88965
   A38        1.91659   0.00044  -0.00151  -0.00033  -0.00195   1.91464
   A39        1.85687  -0.00036  -0.00023  -0.00088  -0.00106   1.85582
   A40        2.30627  -0.00045  -0.00039  -0.00030  -0.00048   2.30579
   A41        2.15264  -0.00001   0.00048   0.00030   0.00104   2.15368
   A42        1.82347   0.00045  -0.00070   0.00055  -0.00002   1.82346
   A43        1.92427  -0.00010   0.00061  -0.00016   0.00030   1.92458
   A44        2.21802  -0.00014  -0.00071  -0.00011  -0.00054   2.21748
   A45        2.13993   0.00026  -0.00045   0.00048   0.00048   2.14041
   A46        1.90543   0.00092   0.00057   0.00083   0.00131   1.90674
   A47        2.18358  -0.00036  -0.00065   0.00004  -0.00043   2.18316
   A48        2.19380  -0.00055  -0.00006  -0.00054  -0.00072   2.19308
   A49        1.92187  -0.00045  -0.00097   0.00006  -0.00103   1.92084
   A50        2.16320  -0.00024   0.00028  -0.00215  -0.00193   2.16128
   A51        2.19780   0.00069   0.00065   0.00191   0.00274   2.20054
   A52        1.84966  -0.00082   0.00053  -0.00138  -0.00064   1.84902
   A53        2.15312   0.00072   0.00188   0.00404   0.00582   2.15894
   A54        2.26875   0.00012  -0.00334  -0.00206  -0.00547   2.26328
   A55        1.94811  -0.00015   0.00017  -0.00075  -0.00059   1.94753
   A56        1.94679  -0.00008   0.00029  -0.00011   0.00019   1.94697
   A57        1.91355   0.00066   0.00080   0.00226   0.00305   1.91660
   A58        1.89926  -0.00002  -0.00110  -0.00074  -0.00184   1.89742
   A59        1.87635  -0.00020  -0.00010  -0.00039  -0.00049   1.87586
   A60        1.87709  -0.00022  -0.00009  -0.00026  -0.00037   1.87672
   A61        1.97756  -0.00082   0.00114   0.00009   0.00115   1.97871
   A62        1.90861   0.00020   0.00076  -0.00029   0.00048   1.90910
   A63        1.90853   0.00014  -0.00002  -0.00027  -0.00027   1.90826
   A64        1.90401   0.00036  -0.00082   0.00056  -0.00023   1.90378
   A65        1.90498   0.00033  -0.00135   0.00026  -0.00106   1.90393
   A66        1.85621  -0.00017   0.00022  -0.00038  -0.00015   1.85606
   A67        2.31781  -0.00207   0.00480  -0.00107   0.00362   2.32143
   A68        2.13941   0.00223  -0.00442   0.00196  -0.00235   2.13706
   A69        1.82597  -0.00017  -0.00038  -0.00090  -0.00127   1.82469
   A70        1.91829   0.00130  -0.00015   0.00198   0.00187   1.92016
   A71        2.22456  -0.00071  -0.00071  -0.00063  -0.00135   2.22321
   A72        2.14021  -0.00059   0.00082  -0.00136  -0.00056   2.13965
   A73        1.90599   0.00080   0.00073   0.00112   0.00184   1.90783
   A74        2.18681  -0.00037  -0.00089  -0.00071  -0.00159   2.18522
   A75        2.19038  -0.00042   0.00015  -0.00042  -0.00026   2.19013
   A76        1.92638  -0.00135  -0.00041  -0.00111  -0.00155   1.92483
   A77        2.15595   0.00038   0.00056  -0.00052   0.00004   2.15599
   A78        2.20085   0.00097  -0.00015   0.00165   0.00152   2.20236
   A79        1.84814  -0.00057   0.00019  -0.00110  -0.00090   1.84725
   A80        1.97497   0.00229   0.00013   0.00703   0.00698   1.98194
   A81        2.45825  -0.00172  -0.00021  -0.00569  -0.00574   2.45251
   A82        1.90915  -0.00191   0.00143  -0.00472  -0.00402   1.90512
   A83        2.21576   0.00066  -0.01253  -0.00647  -0.01859   2.19716
   A84        2.15680   0.00131   0.01051   0.01316   0.02402   2.18082
   A85        1.80452   0.00014  -0.00432  -0.00013  -0.00474   1.79978
   A86        1.79251   0.00104   0.00456   0.00919   0.01370   1.80621
   A87        1.89098  -0.00014   0.00074  -0.00031   0.00054   1.89152
   A88        1.77313   0.00098   0.00387   0.00976   0.01354   1.78667
   A89        1.87417  -0.00026   0.00002  -0.00331  -0.00316   1.87100
   A90        2.27721  -0.00142  -0.00521  -0.01264  -0.01780   2.25941
    D1        3.12888  -0.00008   0.00104  -0.00059   0.00047   3.12935
    D2        1.01325   0.00015   0.00120   0.00051   0.00181   1.01506
    D3       -1.01314  -0.00009   0.00130   0.00022   0.00109  -1.01205
    D4        1.04285  -0.00010   0.00118  -0.00088   0.00073   1.04358
    D5       -1.07278   0.00013   0.00134   0.00022   0.00208  -1.07071
    D6       -3.09917  -0.00011   0.00143  -0.00007   0.00135  -3.09782
    D7       -1.07364  -0.00003   0.00033   0.00045   0.00073  -1.07291
    D8        3.09392   0.00020   0.00049   0.00155   0.00208   3.09599
    D9        1.06753  -0.00004   0.00059   0.00126   0.00135   1.06888
   D10       -1.88764   0.00008  -0.00961  -0.01858  -0.02819  -1.91582
   D11        1.21337  -0.00009  -0.00443  -0.01046  -0.01490   1.19847
   D12        0.23809  -0.00014  -0.00931  -0.01930  -0.02859   0.20950
   D13       -2.94408  -0.00031  -0.00413  -0.01118  -0.01530  -2.95938
   D14        2.25823   0.00006  -0.01099  -0.01956  -0.03057   2.22766
   D15       -0.92395  -0.00011  -0.00581  -0.01143  -0.01728  -0.94123
   D16        3.09467   0.00009   0.01064  -0.00232   0.00826   3.10293
   D17       -0.06136  -0.00003   0.00832   0.00558   0.01387  -0.04748
   D18       -0.01169   0.00023   0.00612  -0.00940  -0.00331  -0.01500
   D19        3.11546   0.00011   0.00380  -0.00150   0.00231   3.11777
   D20       -3.10498   0.00007  -0.00784   0.00318  -0.00473  -3.10971
   D21        0.06203  -0.00005  -0.00678  -0.00619  -0.01304   0.04898
   D22        0.00578  -0.00008  -0.00405   0.00930   0.00534   0.01111
   D23       -3.11040  -0.00021  -0.00299  -0.00007  -0.00298  -3.11338
   D24        0.01334  -0.00029  -0.00597   0.00606   0.00009   0.01343
   D25       -2.93166  -0.00033  -0.00325  -0.00029  -0.00307  -2.93473
   D26       -3.11468  -0.00016  -0.00378  -0.00132  -0.00517  -3.11985
   D27        0.22351  -0.00021  -0.00107  -0.00767  -0.00833   0.21518
   D28        0.00241  -0.00009   0.00042  -0.00596  -0.00559  -0.00318
   D29       -3.10935  -0.00005   0.00119  -0.00669  -0.00554  -3.11489
   D30        3.11834   0.00005  -0.00070   0.00352   0.00282   3.12116
   D31        0.00659   0.00009   0.00006   0.00280   0.00287   0.00945
   D32       -0.00945   0.00023   0.00332   0.00001   0.00336  -0.00610
   D33        2.92362   0.00048   0.00269   0.00955   0.01183   2.93545
   D34        3.10153   0.00017   0.00253   0.00068   0.00322   3.10475
   D35       -0.24859   0.00042   0.00190   0.01022   0.01169  -0.23690
   D36        1.46146  -0.00119  -0.02582  -0.03602  -0.06194   1.39952
   D37       -2.98229   0.00022  -0.02157  -0.02278  -0.04462  -3.02691
   D38       -0.52355  -0.00090  -0.02412  -0.03210  -0.05639  -0.57994
   D39       -1.43698  -0.00127  -0.02391  -0.04543  -0.06899  -1.50597
   D40        0.40246   0.00015  -0.01966  -0.03218  -0.05167   0.35079
   D41        2.86120  -0.00097  -0.02220  -0.04150  -0.06344   2.79775
   D42       -1.04044   0.00003  -0.00091  -0.00035  -0.00137  -1.04182
   D43        1.07098  -0.00006  -0.00048   0.00016  -0.00047   1.07051
   D44        3.09746   0.00017  -0.00037  -0.00035  -0.00072   3.09675
   D45       -3.12671   0.00001  -0.00086  -0.00047  -0.00132  -3.12803
   D46       -1.01528  -0.00008  -0.00043   0.00003  -0.00042  -1.01570
   D47        1.01119   0.00014  -0.00032  -0.00047  -0.00067   1.01053
   D48        1.07541  -0.00009  -0.00017  -0.00218  -0.00234   1.07307
   D49       -3.09635  -0.00018   0.00026  -0.00168  -0.00144  -3.09779
   D50       -1.06987   0.00004   0.00037  -0.00218  -0.00169  -1.07156
   D51        1.76366  -0.00006   0.00080   0.01188   0.01265   1.77631
   D52       -1.32781   0.00004  -0.00393  -0.00528  -0.00922  -1.33703
   D53       -0.35854   0.00016   0.00003   0.01164   0.01163  -0.34692
   D54        2.83317   0.00027  -0.00470  -0.00553  -0.01024   2.82293
   D55       -2.37915  -0.00003   0.00139   0.01256   0.01393  -2.36522
   D56        0.81257   0.00008  -0.00334  -0.00460  -0.00794   0.80463
   D57       -3.08742  -0.00013  -0.01214  -0.00224  -0.01431  -3.10173
   D58        0.00769   0.00048  -0.01102   0.00299  -0.00795  -0.00026
   D59        0.01093  -0.00023  -0.00804   0.01256   0.00457   0.01550
   D60        3.10603   0.00038  -0.00692   0.01780   0.01093   3.11697
   D61        3.09679   0.00001   0.01089  -0.00312   0.00781   3.10459
   D62       -0.07285   0.00007   0.00575   0.00901   0.01483  -0.05802
   D63       -0.00643   0.00012   0.00742  -0.01625  -0.00892  -0.01535
   D64        3.10712   0.00018   0.00228  -0.00411  -0.00190   3.10522
   D65       -0.01145   0.00026   0.00576  -0.00431   0.00143  -0.01002
   D66        2.98127   0.00041  -0.00017  -0.00076  -0.00101   2.98027
   D67       -3.10902  -0.00030   0.00464  -0.00924  -0.00457  -3.11359
   D68       -0.11630  -0.00015  -0.00130  -0.00570  -0.00700  -0.12330
   D69       -0.00051   0.00003  -0.00411   0.01444   0.01035   0.00985
   D70        3.11545  -0.00003  -0.00452   0.00715   0.00273   3.11818
   D71       -3.11385  -0.00003   0.00109   0.00221   0.00328  -3.11058
   D72        0.00211  -0.00009   0.00068  -0.00508  -0.00435  -0.00224
   D73        0.00717  -0.00018  -0.00095  -0.00622  -0.00717   0.00000
   D74       -2.97202  -0.00041   0.00469  -0.01081  -0.00590  -2.97793
   D75       -3.10817  -0.00010  -0.00056   0.00132   0.00076  -3.10740
   D76        0.19583  -0.00033   0.00508  -0.00327   0.00203   0.19785
   D77       -0.98485   0.00126   0.02810   0.03758   0.06569  -0.91916
   D78       -2.83902  -0.00020   0.02328   0.02482   0.04824  -2.79078
   D79        1.01229   0.00106   0.02699   0.03583   0.06291   1.07519
   D80        1.96954   0.00139   0.02129   0.04231   0.06345   2.03298
   D81        0.11537  -0.00007   0.01647   0.02954   0.04600   0.16137
   D82       -2.31651   0.00119   0.02018   0.04056   0.06067  -2.25584
   D83       -1.06150   0.00012   0.00172   0.00003   0.00175  -1.05975
   D84        3.09370   0.00007   0.00144  -0.00054   0.00091   3.09461
   D85        1.06768   0.00009   0.00076   0.00023   0.00097   1.06866
   D86        1.06732  -0.00007   0.00064  -0.00155  -0.00091   1.06641
   D87       -1.06068  -0.00012   0.00036  -0.00211  -0.00174  -1.06242
   D88       -3.08669  -0.00010  -0.00032  -0.00135  -0.00168  -3.08837
   D89       -3.13864   0.00004   0.00122  -0.00048   0.00074  -3.13790
   D90        1.01655  -0.00001   0.00094  -0.00104  -0.00009   1.01646
   D91       -1.00946   0.00001   0.00026  -0.00028  -0.00003  -1.00949
   D92        0.04826  -0.00003   0.00219  -0.00151   0.00069   0.04895
   D93       -3.09308  -0.00009  -0.00128   0.00050  -0.00078  -3.09386
   D94        2.17882  -0.00007   0.00332  -0.00142   0.00192   2.18074
   D95       -0.96252  -0.00013  -0.00015   0.00060   0.00045  -0.96207
   D96       -2.08291   0.00011   0.00244  -0.00141   0.00103  -2.08188
   D97        1.05894   0.00005  -0.00103   0.00060  -0.00044   1.05850
   D98       -3.14149  -0.00004  -0.00209  -0.00092  -0.00304   3.13866
   D99        0.01680  -0.00003   0.00030  -0.00060  -0.00032   0.01648
   D100      -0.00012   0.00001   0.00090  -0.00267  -0.00175  -0.00187
   D101      -3.12502   0.00002   0.00329  -0.00235   0.00097  -3.12405
   D102      -3.14060   0.00002   0.00057   0.00382   0.00436  -3.13624
   D103      -0.00164   0.00005   0.00157   0.00176   0.00330   0.00167
   D104       0.00119  -0.00003  -0.00210   0.00534   0.00325   0.00444
   D105       3.14015   0.00000  -0.00111   0.00329   0.00219  -3.14085
   D106      -0.00099   0.00001   0.00062  -0.00097  -0.00036  -0.00136
   D107       3.08955  -0.00002   0.00221   0.00217   0.00443   3.09398
   D108       3.12486   0.00000  -0.00166  -0.00126  -0.00294   3.12192
   D109      -0.06778  -0.00003  -0.00006   0.00187   0.00185  -0.06592
   D110      -0.00190   0.00004   0.00261  -0.00629  -0.00368  -0.00558
   D111       3.13719   0.00003   0.00059  -0.00040   0.00020   3.13739
   D112      -3.14086   0.00001   0.00163  -0.00423  -0.00261   3.13972
   D113      -0.00177   0.00000  -0.00039   0.00166   0.00126  -0.00050
   D114       0.00176  -0.00003  -0.00196   0.00440   0.00245   0.00420
   D115      -3.06547  -0.00022  -0.00437  -0.00092  -0.00522  -3.07068
   D116      -3.13726  -0.00002   0.00013  -0.00167  -0.00155  -3.13881
   D117       0.07871  -0.00021  -0.00228  -0.00699  -0.00922   0.06949
   D118      -0.97718  -0.00053  -0.00142  -0.00829  -0.00970  -0.98688
   D119       0.88638   0.00020  -0.00358  -0.00293  -0.00659   0.87979
   D120       3.07093  -0.00026  -0.00339  -0.00730  -0.01071   3.06022
   D121       2.08661  -0.00043   0.00108  -0.00299  -0.00190   2.08471
   D122      -2.33302   0.00030  -0.00108   0.00237   0.00121  -2.33181
   D123      -0.14847  -0.00016  -0.00089  -0.00199  -0.00291  -0.15138
   D124      -1.70068  -0.00023  -0.01592  -0.01376  -0.02987  -1.73054
   D125       2.64401  -0.00020  -0.01130  -0.01190  -0.02317   2.62084
   D126       0.49810  -0.00014  -0.01272  -0.01184  -0.02466   0.47344
   D127       1.37610   0.00084   0.02049   0.02902   0.04945   1.42555
   D128      -0.56240   0.00087   0.02511   0.03089   0.05615  -0.50625
   D129      -2.70831   0.00094   0.02369   0.03094   0.05466  -2.65365
         Item               Value     Threshold  Converged?
 Maximum Force            0.003286     0.000450     NO 
 RMS     Force            0.000712     0.000300     NO 
 Maximum Displacement     0.248831     0.001800     NO 
 RMS     Displacement     0.058377     0.001200     NO 
 Predicted change in Energy=-3.744700D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648141    3.075851
      2          6           0       -2.947459   -3.385113    1.780226
      3          6           0       -1.720228   -2.795304    1.142847
      4          6           0       -1.524598   -2.076160   -0.026948
      5          7           0       -0.445768   -2.873163    1.724986
      6          6           0        0.452421   -2.212276    0.931568
      7          7           0       -0.171017   -1.704642   -0.150844
      8          6           0       -2.046025    4.208508    2.700645
      9          6           0       -2.071656    4.408261    1.160967
     10          6           0       -1.022377    3.611552    0.434995
     11          6           0       -1.086168    2.427873   -0.286054
     12          7           0        0.332676    3.971156    0.399375
     13          6           0        1.032936    3.023456   -0.297541
     14          7           0        0.197648    2.059728   -0.734477
     15          6           0        5.226620    0.279535    2.435483
     16          6           0        5.901345   -0.054740    1.090162
     17          6           0        4.927414   -0.182629   -0.051030
     18          6           0        3.552965   -0.012290   -0.146536
     19          7           0        5.328867   -0.537132   -1.345597
     20          6           0        4.234771   -0.567188   -2.166209
     21          7           0        3.125271   -0.255971   -1.474944
     22          1           0       -4.287024   -3.117686    3.481199
     23          1           0       -3.609853   -1.593402    2.876979
     24          1           0       -2.610592   -2.693415    3.854410
     25          1           0       -3.764158   -3.355430    1.049613
     26          1           0       -2.772594   -4.447668    2.005262
     27          1           0       -2.265552   -1.820321   -0.769436
     28          1           0       -0.229045   -3.358024    2.588881
     29          1           0        1.507576   -2.146355    1.146652
     30          1           0       -2.208485    3.157509    2.967351
     31          1           0       -2.840752    4.803671    3.163558
     32          1           0       -1.092324    4.530940    3.137903
     33          1           0       -3.054076    4.116792    0.772699
     34          1           0       -1.952239    5.476042    0.929466
     35          1           0       -1.961722    1.823695   -0.468086
     36          1           0        0.723611    4.812164    0.809822
     37          1           0        2.093913    3.078193   -0.485966
     38          1           0        4.691373    1.236486    2.391885
     39          1           0        4.521566   -0.504723    2.738706
     40          1           0        5.985058    0.362490    3.220460
     41          1           0        6.465612   -0.993702    1.188161
     42          1           0        6.638131    0.725364    0.848510
     43          1           0        2.872670    0.279523    0.639017
     44          1           0        6.282729   -0.736391   -1.628226
     45          1           0        4.283778   -0.810782   -3.215812
     46          8           0       -0.601630   -0.246999   -3.773334
     47          1           0       -0.355055   -0.737426   -4.582249
     48          1           0       -1.467619    0.186634   -3.912223
     49         20           0        0.706442   -0.094667   -1.766448
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553232   0.000000
     3  C    2.554804   1.503404   0.000000
     4  C    3.662337   2.646464   1.387033   0.000000
     5  N    3.241907   2.554135   1.403281   2.206437   0.000000
     6  C    4.416755   3.695261   2.259417   2.201337   1.368585
     7  N    4.650420   3.776459   2.294174   1.409098   2.227030
     8  C    6.996082   7.702132   7.182358   6.870858   7.325489
     9  C    7.428486   7.866841   7.212155   6.614992   7.482029
    10  C    7.192785   7.380306   6.483507   5.728497   6.636873
    11  C    6.507638   6.443968   5.452098   4.532733   5.705732
    12  N    8.049467   8.171948   7.110004   6.340445   7.014836
    13  C    7.940909   7.824987   6.596408   5.711417   6.406816
    14  N    7.036505   6.772129   5.547426   4.535670   5.549447
    15  C    9.117449   8.981903   7.706117   7.562526   6.528421
    16  C    9.843291   9.479922   8.099497   7.776806   6.973690
    17  C    9.216255   8.696150   7.241724   6.724173   6.266122
    18  C    8.090488   7.572573   6.100348   5.482290   5.260898
    19  N    9.996169   9.294048   7.809061   7.146847   6.944920
    20  C    9.479375   8.665996   7.167731   6.326434   6.508945
    21  N    8.294917   7.567411   6.064644   5.199140   5.462743
    22  H    1.095371   2.181573   3.487156   4.585070   4.230759
    23  H    1.096784   2.202694   2.832396   3.607512   3.602265
    24  H    1.098500   2.212276   2.855819   4.077417   3.041910
    25  H    2.179507   1.096208   2.121339   2.794842   3.420588
    26  H    2.181408   1.100110   2.140453   3.363246   2.823428
    27  H    4.089368   3.068281   2.214677   1.079701   3.262243
    28  H    3.270504   2.836271   2.152045   3.188134   1.014088
    29  H    5.282352   4.667256   3.292396   3.252129   2.162931
    30  H    5.924499   6.690385   6.245254   6.068346   6.404658
    31  H    7.472117   8.305491   7.942497   7.696990   8.169407
    32  H    7.536301   8.243101   7.618948   7.338727   7.565389
    33  H    7.153867   7.570010   7.049343   6.428949   7.521276
    34  H    8.524076   8.957362   8.277351   7.624524   8.521240
    35  H    5.880502   5.758322   4.897814   3.948993   5.400755
    36  H    8.812792   9.034036   7.997302   7.294082   7.827466
    37  H    8.688346   8.504434   7.190180   6.314402   6.837904
    38  H    8.987397   8.949026   7.676201   7.447327   6.612426
    39  H    8.198129   8.062361   6.837655   6.831863   5.595671
    40  H    9.842162   9.793298   8.582516   8.537424   7.352647
    41  H   10.164630   9.730124   8.381874   8.154242   7.182460
    42  H   10.806899  10.471278   9.074355   8.674394   7.993699
    43  H    7.325164   6.971788   5.550056   5.032765   4.704337
    44  H   10.919386  10.189684   8.715808   8.081673   7.815529
    45  H   10.087570   9.158514   7.680126   6.745908   7.143774
    46  O    7.773005   6.796522   5.649244   4.270024   6.095290
    47  H    8.454180   7.362873   6.235005   4.889868   6.659641
    48  H    7.780905   6.881227   5.874478   4.496537   6.494972
    49  Ca   6.833856   6.062749   4.652544   3.453942   4.608442
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348326   0.000000
     8  C    7.113251   6.827297   0.000000
     9  C    7.089083   6.534590   1.552793   0.000000
    10  C    6.028150   5.415713   2.556830   1.504249   0.000000
    11  C    5.037941   4.234792   3.607264   2.643292   1.387471
    12  N    6.207448   5.724608   3.318191   2.559667   1.402410
    13  C    5.409307   4.881182   4.457966   3.699111   2.259818
    14  N    4.592455   3.827144   4.631564   3.775984   2.294403
    15  C    5.591409   6.305595   8.270338   8.481486   7.358958
    16  C    5.862669   6.413724   9.161311   9.137403   7.861862
    17  C    5.011041   5.321700   8.688075   8.457671   7.073334
    18  C    3.951661   4.090491   7.567712   7.272358   5.865507
    19  N    5.636604   5.747977   9.658270   9.247027   7.792329
    20  C    5.158363   4.976592   9.270487   8.694608   7.201787
    21  N    4.094210   3.836327   8.006835   7.463989   5.984027
    22  H    5.457355   5.668327   7.700938   8.181149   8.075884
    23  H    4.546395   4.583196   6.011557   6.428896   6.304750
    24  H    4.261050   4.792833   7.020431   7.614387   7.346253
    25  H    4.370386   4.132415   7.930387   7.946814   7.512253
    26  H    4.068233   4.352147   8.714404   8.923655   8.395238
    27  H    3.230235   2.187033   6.959628   6.523747   5.700998
    28  H    2.126927   3.200489   7.782436   8.108597   7.337820
    29  H    1.078869   2.167090   7.444948   7.468205   6.329345
    30  H    6.329252   6.124943   1.096414   2.201392   2.832990
    31  H    8.065376   7.776303   1.095490   2.181336   3.488938
    32  H    7.261207   7.109652   1.097590   2.209620   2.855850
    33  H    7.237255   6.561559   2.177511   1.095835   2.120639
    34  H    8.055597   7.476768   2.180026   1.099095   2.141371
    35  H    4.906749   3.969437   3.966773   3.057103   2.212318
    36  H    7.030728   6.647707   3.407418   2.846043   2.151846
    37  H    5.717777   5.302616   5.345202   4.672626   3.293009
    38  H    5.656430   6.225636   7.370263   7.570593   6.489785
    39  H    4.768587   5.640004   8.083888   8.372410   7.279156
    40  H    6.517555   7.316829   8.919661   9.247725   8.210931
    41  H    6.140784   6.807585  10.089527  10.102816   8.823016
    42  H    6.848331   7.298502   9.538199   9.461593   8.196613
    43  H    3.486008   3.718175   6.624258   6.462606   5.129858
    44  H    6.536305   6.691114  10.609396  10.200137   8.747918
    45  H    5.817581   5.480713  10.013198   9.315909   7.812856
    46  O    5.206673   3.928434   7.990633   6.941163   5.724987
    47  H    5.764493   4.539464   8.964496   7.899959   6.673205
    48  H    5.736169   4.405233   7.761446   6.627537   5.552171
    49  Ca   3.439198   2.443795   6.785890   6.046813   4.644483
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205596   0.000000
    13  C    2.201238   1.369011   0.000000
    14  N    1.408829   2.226524   1.348106   0.000000
    15  C    7.202319   6.459449   5.708372   6.205505   0.000000
    16  C    7.542061   6.906164   5.924730   6.350783   1.541714
    17  C    6.559964   6.210347   5.050417   5.278821   2.546736
    18  C    5.243607   5.151322   3.948304   3.987115   3.090810
    19  N    7.146086   6.952086   5.677255   5.783299   3.869620
    20  C    6.388878   6.511923   5.161046   5.024829   4.782915
    21  N    5.133487   5.401875   4.064331   3.805486   4.471450
    22  H    7.429057   9.005051   8.960718   8.042998  10.155985
    23  H    5.704772   7.255782   7.276569   6.394142   9.043565
    24  H    6.759800   8.063287   7.949629   7.178891   8.501392
    25  H    6.511699   8.419365   8.094264   6.942825   9.796309
    26  H    7.440916   9.115820   8.694979   7.659943   9.301557
    27  H    4.435285   6.454309   5.879190   4.596015   8.415077
    28  H    6.517401   7.669834   7.116693   6.370151   6.558936
    29  H    5.450111   6.273974   5.388684   4.790166   4.623561
    30  H    3.518041   3.703245   4.602640   4.549520   7.990394
    31  H    4.541234   4.290039   5.491250   5.652944   9.277952
    32  H    4.018260   3.137438   4.311788   4.771399   7.648326
    33  H    2.801083   3.410377   4.363996   4.132409   9.276816
    34  H    3.393951   2.786847   4.053640   4.365997   8.989315
    35  H    1.079241   3.260113   3.230555   2.188505   7.904897
    36  H    3.187646   1.014195   2.126361   3.199594   6.592768
    37  H    3.252045   2.164063   1.078969   2.166760   5.116757
    38  H    6.478483   5.517858   4.879594   5.535832   1.097335
    39  H    7.013984   6.561460   5.816991   6.110293   1.097317
    40  H    8.158657   7.275329   6.631787   7.212230   1.094669
    41  H    8.420799   7.930000   6.918008   7.232381   2.170725
    42  H    7.990654   7.106029   6.165458   6.765071   2.170164
    43  H    4.598213   4.487444   3.433793   3.494476   2.961143
    44  H    8.131090   7.853362   6.592989   6.756129   4.319862
    45  H    6.921611   7.179674   5.812544   5.576138   5.832228
    46  O    4.421633   6.006435   5.044682   3.898011   8.532007
    47  H    5.386180   6.889144   5.867664   4.789040   9.024293
    48  H    4.279925   6.012782   5.231277   4.047180   9.225770
    49  Ca   3.430484   4.621840   3.462221   2.442387   6.182900
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505728   0.000000
    18  C    2.654452   1.388253   0.000000
    19  N    2.548206   1.400978   2.206135   0.000000
    20  C    3.693783   2.258678   2.202692   1.367975   0.000000
    21  N    3.785083   2.297962   1.416675   2.225223   1.343761
    22  H   10.904199  10.295487   9.179835  11.064473  10.536567
    23  H    9.799138   9.135013   7.933948   9.942161   9.382164
    24  H    9.330420   8.853137   7.822112   9.732658   9.360966
    25  H   10.213625   9.317805   8.133120   9.816462   9.060831
    26  H    9.765882   9.039304   8.019696   9.599699   9.031194
    27  H    8.559999   7.411943   6.124713   7.723582   6.765760
    28  H    7.123168   6.606158   5.742825   7.370748   7.094032
    29  H    4.866545   4.121402   3.226482   4.837682   4.572353
    30  H    8.922540   8.437310   7.275866   9.437349   9.041148
    31  H   10.214078   9.774516   8.661976  10.751712  10.359323
    32  H    8.610059   8.283977   7.280604   9.328387   9.083086
    33  H    9.884434   9.103172   7.845209   9.819364   9.148997
    34  H    9.606985   8.961672   7.847729   9.713325   9.186018
    35  H    8.233133   7.187452   5.821169   7.713378   6.855397
    36  H    7.111560   6.584906   5.674084   7.380323   7.079720
    37  H    5.176484   4.341758   3.434404   4.926912   4.549208
    38  H    2.196765   2.835037   3.049425   4.185795   4.923205
    39  H    2.196354   2.837443   3.083067   4.163450   4.913690
    40  H    2.172385   3.481151   4.170396   4.699871   5.739688
    41  H    1.099841   2.135295   3.350835   2.814351   4.050971
    42  H    1.099914   2.135457   3.324530   2.849942   4.066370
    43  H    3.080282   2.216240   1.079374   3.261674   3.231336
    44  H    2.828381   2.151994   3.189254   1.014612   2.124191
    45  H    4.661496   3.290090   3.254556   2.159815   1.078613
    46  O    8.122761   6.665585   5.519910   6.414739   5.106481
    47  H    8.472594   6.981707   5.956004   6.543928   5.189675
    48  H    8.909756   7.479413   6.279031   7.300933   6.011161
    49  Ca   5.928645   4.557082   3.276216   4.662585   3.582204
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.364554   0.000000
    23  H    8.129567   1.774001   0.000000
    24  H    8.200199   1.769100   1.778742   0.000000
    25  H    7.965190   2.498504   2.543191   3.104169   0.000000
    26  H    8.029133   2.498147   3.099633   2.554015   1.757683
    27  H    5.657375   4.882356   3.892940   4.718188   2.812706
    28  H    6.114641   4.161873   3.824495   2.777595   3.855694
    29  H    3.614312   6.322260   5.430273   4.958884   5.409478
    30  H    7.735294   6.630417   4.954105   5.931432   6.965358
    31  H    9.094454   8.058566   6.449510   7.532367   8.478936
    32  H    7.872800   8.296110   6.626734   7.416861   8.584549
    33  H    7.896662   7.822646   6.110908   7.488160   7.510991
    34  H    8.026099   9.263623   7.517815   8.702227   9.016229
    35  H    5.587152   6.739519   5.057900   6.285641   5.689949
    36  H    6.055916   9.753217   8.005207   8.759004   9.322401
    37  H    3.627455   9.738771   8.103466   8.618741   8.835525
    38  H    4.430854  10.037780   8.783732   8.420320   9.715111
    39  H    4.445938   9.217924   8.205140   7.543397   8.923720
    40  H    5.532422  10.848745   9.798256   9.144706  10.657519
    41  H    4.335234  11.197701  10.233609   9.611211  10.499769
    42  H    4.324539  11.876830  10.701054  10.308363  11.175908
    43  H    2.195310   8.419040   7.109110   7.017355   7.578189
    44  H    3.197474  11.979001  10.903877  10.629224  10.722412
    45  H    2.163465  11.118921  10.002201  10.053093   9.457185
    46  O    4.378638   8.628512   7.422188   8.258532   6.551697
    47  H    4.690396   9.281444   8.183306   8.949333   7.084758
    48  H    5.218320   8.574979   7.338322   8.361917   6.514608
    49  Ca   2.441664   7.849276   6.514448   7.024973   6.208787
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.854737   0.000000
    28  H    2.827999   4.217841   0.000000
    29  H    4.934887   4.244312   2.562034   0.000000
    30  H    7.686518   6.224598   6.820088   6.727185   0.000000
    31  H    9.323817   7.725060   8.588628   8.442672   1.774291
    32  H    9.204433   7.548660   7.955026   7.437125   1.777981
    33  H    8.657275   6.184598   8.194644   7.757287   2.540029
    34  H   10.015505   7.498089   9.152256   8.373674   3.097456
    35  H    6.790064   3.669057   6.260785   5.514045   3.693532
    36  H    9.969806   7.444394   8.415735   7.010638   3.998750
    37  H    9.302027   6.563591   7.501714   5.505010   5.517456
    38  H    9.389882   8.230238   6.734897   4.809447   7.185369
    39  H    8.324033   7.752601   5.543652   3.783349   7.665364
    40  H   10.065327   9.421067   7.270227   5.535597   8.660851
    41  H    9.896565   8.986028   7.236744   5.090428   9.779469
    42  H   10.800930   9.400735   8.176861   5.887126   9.416338
    43  H    7.488790   5.726640   5.162786   2.829498   6.286659
    44  H   10.439095   8.659419   8.189026   5.700004  10.410692
    45  H    9.501524   7.063827   7.781290   5.340613   9.804505
    46  O    7.466652   3.777219   7.091902   5.680015   7.720719
    47  H    7.937613   4.400023   7.636001   6.186662   8.694952
    48  H    7.628653   3.813355   7.507531   6.315603   7.530174
    49  Ca   6.728901   3.578360   5.522094   3.652039   6.440675
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769758   0.000000
    33  H    2.496700   3.100674   0.000000
    34  H    2.496538   2.551444   1.756753   0.000000
    35  H    4.779308   4.592187   2.826849   3.910611   0.000000
    36  H    4.271397   2.965918   3.841333   2.759569   4.216041
    37  H    6.375517   5.039346   5.400437   4.911667   4.245263
    38  H    8.369779   6.697845   8.420802   8.015616   7.265529
    39  H    9.086433   7.552021   9.089221   8.997392   7.598557
    40  H    9.880398   8.214142  10.089215   9.715851   8.882106
    41  H   11.140922   9.562717  10.812687  10.620015   9.038851
    42  H   10.575503   8.915361  10.268710   9.816820   8.769106
    43  H    7.712614   6.327730   7.061786   7.097037   5.194371
    44  H   11.700059  10.239735  10.793227  10.627832   8.710392
    45  H   11.089517   9.889700   9.697078   9.777291   7.314147
    46  O    8.868112   8.416334   6.761921   7.529521   4.130653
    47  H    9.842762   9.375500   7.715155   8.457967   5.105592
    48  H    8.559743   8.289639   6.317554   7.187117   3.845281
    49  Ca   7.802644   6.977425   6.190731   6.735677   3.533406
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.561923   0.000000
    38  H    5.570596   4.291936   0.000000
    39  H    6.812808   5.397157   1.783515   0.000000
    40  H    7.300247   6.021101   1.767492   1.768037   0.000000
    41  H    8.174460   6.204416   3.093640   2.534286   2.490066
    42  H    7.189226   5.288340   2.536359   3.092863   2.486831
    43  H    5.019210   3.115222   2.701112   2.782552   4.044465
    44  H    8.224010   5.779445   4.752468   4.714389   4.980553
    45  H    7.778049   5.231797   5.983620   5.967119   6.759921
    46  O    6.953899   5.397189   8.259936   8.289767   9.626479
    47  H    7.812548   6.110314   8.831835   8.799544  10.113809
    48  H    6.963815   5.725807   8.875649   8.976813  10.317388
    49  Ca   5.542062   3.692120   5.911292   5.917747   7.276127
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760771   0.000000
    43  H    3.851219   3.797546   0.000000
    44  H    2.834024   2.897803   4.219120   0.000000
    45  H    4.918215   4.941805   4.247316   2.553775   0.000000
    46  O    8.667174   8.644135   5.640641   7.227406   4.949333
    47  H    8.937830   8.974271   6.222058   7.265427   4.836456
    48  H    9.504907   9.415837   6.289715   8.132436   5.878639
    49  Ca   6.534984   6.534170   3.258653   5.614792   3.925661
                   46         47         48         49
    46  O    0.000000
    47  H    0.977580   0.000000
    48  H    0.978399   1.593933   0.000000
    49  Ca   2.400386   3.077118   3.067576   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.724343   -2.879134   -1.787002
      2          6           0        3.982690   -3.582201   -0.617310
      3          6           0        2.636293   -2.983683   -0.318621
      4          6           0        2.158942   -2.233041    0.745584
      5          7           0        1.544050   -3.087579   -1.193497
      6          6           0        0.478227   -2.411120   -0.664867
      7          7           0        0.816345   -1.868266    0.522133
      8          6           0        3.333289    3.975229   -1.953859
      9          6           0        2.979618    4.218876   -0.461639
     10          6           0        1.784279    3.435324    0.007378
     11          6           0        1.669163    2.273140    0.756479
     12          7           0        0.461956    3.785669   -0.301615
     13          6           0       -0.387893    2.852971    0.229442
     14          7           0        0.314601    1.908323    0.886353
     15          6           0       -3.780428    0.001197   -3.368279
     16          6           0       -4.765062   -0.299710   -2.220746
     17          6           0       -4.101497   -0.387816   -0.871993
     18          6           0       -2.792737   -0.204572   -0.446768
     19          7           0       -4.808761   -0.708345    0.294103
     20          6           0       -3.949941   -0.706881    1.358894
     21          7           0       -2.704640   -0.407174    0.952575
     22          1           0        5.699203   -3.353264   -1.944122
     23          1           0        4.893911   -1.817511   -1.569890
     24          1           0        4.165841   -2.952308   -2.730094
     25          1           0        4.594731   -3.525654    0.290368
     26          1           0        3.868768   -4.652002   -0.847070
     27          1           0        2.694588   -1.950663    1.639508
     28          1           0        1.546449   -3.598419   -2.069517
     29          1           0       -0.491700   -2.359222   -1.134448
     30          1           0        3.556582    2.918313   -2.141453
     31          1           0        4.217275    4.562903   -2.224614
     32          1           0        2.516252    4.277966   -2.621320
     33          1           0        3.836527    3.945911    0.164500
     34          1           0        2.806697    5.291888   -0.298074
     35          1           0        2.473257    1.680938    1.165735
     36          1           0        0.183700    4.611721   -0.820076
     37          1           0       -1.462648    2.905122    0.149720
     38          1           0       -3.272557    0.962970   -3.222666
     39          1           0       -3.022279   -0.786081   -3.465784
     40          1           0       -4.322662    0.056128   -4.317629
     41          1           0       -5.287696   -1.245265   -2.426727
     42          1           0       -5.538834    0.481429   -2.190571
     43          1           0       -1.940291    0.069852   -1.049325
     44          1           0       -5.802782   -0.906601    0.339441
     45          1           0       -4.255387   -0.920885    2.370976
     46          8           0        0.342945   -0.305014    4.094908
     47          1           0       -0.094783   -0.774064    4.832504
     48          1           0        1.148116    0.138848    4.429498
     49         20           0       -0.431720   -0.219590    1.824567
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1807345      0.1403229      0.1116157
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1893.8186851933 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12489 LenP2D=   48333.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.75D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000439    0.001580    0.001766 Ang=   0.28 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11471385     A.U. after   11 cycles
            NFock= 11  Conv=0.36D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12489 LenP2D=   48333.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000282911   -0.000982688   -0.000519436
      3        6           0.001164583   -0.000933395    0.000184422
      4        6          -0.002009489    0.000601279    0.001241155
      5        7          -0.000560875    0.001132831   -0.001174762
      6        6           0.000064314   -0.002008607    0.000333903
      7        7           0.000652687    0.001448948   -0.001374636
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000100421    0.000272305   -0.000705766
     10        6           0.000153472    0.000793292   -0.001683075
     11        6          -0.001090333    0.000152420    0.003610437
     12        7          -0.000172920   -0.001415738    0.000301424
     13        6          -0.000023834    0.002646253   -0.001493475
     14        7           0.000305189   -0.002416759   -0.000587351
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000278613    0.000069969    0.000059652
     17        6          -0.000405758   -0.000446300   -0.000042663
     18        6           0.003177467    0.000065600    0.000449893
     19        7          -0.000897694    0.000554945   -0.001014231
     20        6           0.001428215   -0.001196897   -0.001904454
     21        7          -0.003180304    0.001240394    0.002167953
     22        1           0.000122204    0.000119340    0.000067317
     23        1           0.000166761   -0.000315034    0.000015369
     24        1          -0.000370148    0.000062105   -0.000394029
     25        1           0.000312492    0.000074388    0.000377028
     26        1          -0.000378149    0.000617201   -0.000168472
     27        1          -0.000007995   -0.000106694    0.000411468
     28        1           0.000106259    0.000182490    0.000093013
     29        1          -0.000066245    0.000137816    0.000285628
     30        1           0.000083638    0.000076240   -0.000053197
     31        1           0.000108477   -0.000121964    0.000033962
     32        1          -0.000107999   -0.000140061   -0.000046762
     33        1           0.000040764    0.000059557    0.000201901
     34        1          -0.000217771   -0.000209060   -0.000054128
     35        1          -0.000178008    0.000203072   -0.000472489
     36        1           0.000181913   -0.000125715    0.000322661
     37        1           0.000029330    0.000030250    0.000345748
     38        1           0.000018352    0.000012711   -0.000071579
     39        1           0.000007733   -0.000033025   -0.000055978
     40        1          -0.000139129    0.000020760    0.000011047
     41        1           0.000025139    0.000180091    0.000115195
     42        1          -0.000003370   -0.000133763    0.000138742
     43        1          -0.000120133   -0.000042040    0.000008900
     44        1           0.000101923    0.000015034   -0.000113275
     45        1           0.000198679   -0.000205638   -0.000183004
     46        8           0.002121912    0.000084164    0.002156541
     47        1          -0.001251394   -0.000505866   -0.001395164
     48        1           0.000324922    0.000398578   -0.001146579
     49       20           0.000355138   -0.000102839    0.001343645
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003610437 RMS     0.000874669

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002378125 RMS     0.000529662
 Search for a local minimum.
 Step number   8 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -7.84D-04 DEPred=-3.74D-04 R= 2.09D+00
 TightC=F SS=  1.41D+00  RLast= 2.47D-01 DXNew= 1.9318D+00 7.4025D-01
 Trust test= 2.09D+00 RLast= 2.47D-01 DXMaxT set to 1.15D+00
 ITU=  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00385   0.00742
     Eigenvalues ---    0.00795   0.00874   0.01384   0.01416   0.01532
     Eigenvalues ---    0.01835   0.01851   0.01867   0.01913   0.01920
     Eigenvalues ---    0.01939   0.02011   0.02123   0.02148   0.02248
     Eigenvalues ---    0.02278   0.02283   0.02346   0.02470   0.02665
     Eigenvalues ---    0.02849   0.03063   0.03553   0.03919   0.03946
     Eigenvalues ---    0.03973   0.05096   0.05281   0.05301   0.05310
     Eigenvalues ---    0.05325   0.05342   0.05395   0.05559   0.05563
     Eigenvalues ---    0.05565   0.05650   0.05878   0.06767   0.08052
     Eigenvalues ---    0.08415   0.09506   0.09552   0.09574   0.11340
     Eigenvalues ---    0.11609   0.12446   0.12939   0.12970   0.13058
     Eigenvalues ---    0.13550   0.15045   0.15581   0.15986   0.15987
     Eigenvalues ---    0.15990   0.15996   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16010   0.16025
     Eigenvalues ---    0.16112   0.16451   0.19869   0.20763   0.22092
     Eigenvalues ---    0.22363   0.22734   0.22792   0.22907   0.23307
     Eigenvalues ---    0.23543   0.23766   0.24006   0.24613   0.24831
     Eigenvalues ---    0.24895   0.27399   0.27430   0.28045   0.31908
     Eigenvalues ---    0.32026   0.32296   0.33709   0.33717   0.33777
     Eigenvalues ---    0.33789   0.33887   0.33909   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34101   0.34111   0.34208   0.34237
     Eigenvalues ---    0.34318   0.34577   0.35722   0.36039   0.36225
     Eigenvalues ---    0.36322   0.36359   0.36390   0.38976   0.39659
     Eigenvalues ---    0.40160   0.42628   0.42838   0.43024   0.45161
     Eigenvalues ---    0.45292   0.45417   0.45565   0.45580   0.46349
     Eigenvalues ---    0.48789   0.49536   0.49679   0.51901   0.52939
     Eigenvalues ---    0.54338   0.54604   0.553211000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5
 RFO step:  Lambda=-2.77724886D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=F  En-DIIS coefs:    0.80273    0.00000    0.00161    0.19566
 Iteration  1 RMS(Cart)=  0.15382784 RMS(Int)=  0.00675768
 Iteration  2 RMS(Cart)=  0.01309167 RMS(Int)=  0.00070933
 Iteration  3 RMS(Cart)=  0.00006345 RMS(Int)=  0.00070917
 New curvilinear step failed, DQL= 3.98D-04 SP=-9.70D-05.
 ITry= 1 IFail=1 DXMaxC= 6.39D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13639957 RMS(Int)=  0.00532612
 Iteration  2 RMS(Cart)=  0.01006814 RMS(Int)=  0.00051070
 Iteration  3 RMS(Cart)=  0.00001364 RMS(Int)=  0.00051069
 New curvilinear step failed, DQL= 3.17D-04 SP=-1.86D-05.
 ITry= 2 IFail=1 DXMaxC= 5.60D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11847064 RMS(Int)=  0.00403872
 Iteration  2 RMS(Cart)=  0.00754348 RMS(Int)=  0.00034016
 New curvilinear step failed, DQL= 2.08D-04 SP=-6.31D-03.
 ITry= 3 IFail=1 DXMaxC= 4.83D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10037171 RMS(Int)=  0.00292213
 Iteration  2 RMS(Cart)=  0.00539371 RMS(Int)=  0.00020205
 New curvilinear step failed, DQL= 1.06D-04 SP=-2.34D-02.
 ITry= 4 IFail=1 DXMaxC= 4.06D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08214867 RMS(Int)=  0.00198308
 Iteration  2 RMS(Cart)=  0.00361319 RMS(Int)=  0.00011430
 New curvilinear step failed, DQL= 4.65D-05 SP=-1.82D-02.
 ITry= 5 IFail=1 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06386768 RMS(Int)=  0.00122870
 Iteration  2 RMS(Cart)=  0.00219711 RMS(Int)=  0.00011451
 Iteration  3 RMS(Cart)=  0.00000436 RMS(Int)=  0.00011451
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00011451
 ITry= 6 IFail=0 DXMaxC= 2.60D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00058   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00426  -0.00024   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252   0.00006   0.00000   0.00000   0.00000   5.81252
    X8       -3.86643  -0.00041   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95293   0.00024  -0.00001   0.00000   0.00000   7.95293
    Z8        5.10348   0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87688   0.00040  -0.00001   0.00000   0.00000   9.87688
   Y15        0.52824  -0.00019   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00049   0.00000   0.00000   0.00000   4.60240
    R1        2.93518  -0.00040   0.00082  -0.00189  -0.00014   2.93504
    R2        2.06995  -0.00013  -0.00007  -0.00063  -0.00039   2.06956
    R3        2.07262  -0.00034  -0.00013   0.00139   0.00058   2.07320
    R4        2.07586  -0.00054  -0.00039   0.00068  -0.00006   2.07580
    R5        2.84102  -0.00034  -0.00034  -0.00125  -0.00097   2.84005
    R6        2.07153  -0.00048  -0.00035   0.00145   0.00038   2.07191
    R7        2.07891  -0.00069  -0.00083   0.00033  -0.00067   2.07824
    R8        2.62111  -0.00059  -0.00062  -0.00061  -0.00094   2.62017
    R9        2.65182  -0.00096  -0.00069  -0.00172  -0.00159   2.65023
   R10        2.66281   0.00153   0.00306   0.00221   0.00418   2.66699
   R11        2.04034  -0.00030   0.00008  -0.00014   0.00001   2.04035
   R12        2.58625  -0.00096  -0.00143  -0.00184  -0.00235   2.58390
   R13        1.91635   0.00001   0.00006   0.00092   0.00052   1.91687
   R14        2.54797   0.00058   0.00016   0.00646   0.00343   2.55140
   R15        2.03877   0.00000   0.00005   0.00168   0.00089   2.03965
   R16        4.61810  -0.00045  -0.00466   0.00222  -0.00355   4.61456
   R17        2.93435  -0.00005   0.00092  -0.00155   0.00014   2.93449
   R18        2.07192  -0.00010  -0.00004   0.00043   0.00019   2.07212
   R19        2.07018  -0.00013  -0.00011  -0.00064  -0.00043   2.06974
   R20        2.07414  -0.00015  -0.00008  -0.00009  -0.00014   2.07401
   R21        2.84262  -0.00064  -0.00063  -0.00200  -0.00163   2.84099
   R22        2.07083  -0.00012  -0.00018   0.00064   0.00015   2.07097
   R23        2.07699  -0.00022  -0.00044   0.00047  -0.00021   2.07678
   R24        2.62194  -0.00095  -0.00114  -0.00167  -0.00198   2.61996
   R25        2.65017  -0.00045  -0.00008  -0.00097  -0.00062   2.64955
   R26        2.66230   0.00162   0.00261   0.00402   0.00465   2.66695
   R27        2.03947   0.00011   0.00030   0.00092   0.00076   2.04023
   R28        2.58706  -0.00084  -0.00117  -0.00083  -0.00159   2.58547
   R29        1.91655   0.00010   0.00008   0.00113   0.00065   1.91720
   R30        2.54755   0.00103   0.00071   0.00602   0.00377   2.55132
   R31        2.03896  -0.00003   0.00008   0.00069   0.00043   2.03938
   R32        4.61544  -0.00040  -0.00478   0.00446  -0.00255   4.61290
   R33        2.91342   0.00059   0.00160   0.00082   0.00203   2.91545
   R34        2.07366   0.00000  -0.00005   0.00032   0.00011   2.07377
   R35        2.07363   0.00000  -0.00001   0.00011   0.00003   2.07366
   R36        2.06862  -0.00009  -0.00009  -0.00052  -0.00034   2.06828
   R37        2.84541   0.00004   0.00043   0.00123   0.00103   2.84645
   R38        2.07840  -0.00013  -0.00025  -0.00057  -0.00053   2.07787
   R39        2.07854  -0.00013  -0.00027  -0.00020  -0.00037   2.07817
   R40        2.62342  -0.00169  -0.00161  -0.00580  -0.00454   2.61888
   R41        2.64747   0.00103   0.00063   0.00589   0.00359   2.65105
   R42        2.67713   0.00023  -0.00073   0.00404   0.00126   2.67839
   R43        2.03972   0.00007  -0.00007   0.00062   0.00024   2.03996
   R44        2.58510  -0.00013   0.00026  -0.00163  -0.00054   2.58456
   R45        1.91734   0.00012   0.00007   0.00072   0.00043   1.91777
   R46        2.53934   0.00230   0.00191   0.00802   0.00592   2.54526
   R47        2.03828   0.00023   0.00022   0.00121   0.00083   2.03911
   R48        4.61408  -0.00048  -0.00562   0.00733  -0.00197   4.61210
   R49        1.84736   0.00109   0.00126   0.00510   0.00381   1.85117
   R50        1.84891   0.00005   0.00464  -0.00127   0.00401   1.85291
   R51        4.53607  -0.00033   0.00189  -0.02178  -0.00900   4.52707
    A1        1.91458   0.00023   0.00136   0.00124   0.00198   1.91656
    A2        1.94216  -0.00013  -0.00091  -0.00003  -0.00093   1.94123
    A3        1.95370  -0.00002  -0.00056   0.00183   0.00037   1.95406
    A4        1.88575   0.00000   0.00006   0.00024   0.00016   1.88591
    A5        1.87602  -0.00007   0.00001  -0.00040  -0.00018   1.87584
    A6        1.88918   0.00000   0.00008  -0.00297  -0.00141   1.88776
    A7        1.97908  -0.00141  -0.00627   0.00019  -0.00618   1.97290
    A8        1.91093   0.00034   0.00050  -0.00055   0.00023   1.91116
    A9        1.90958   0.00031   0.00090   0.00280   0.00228   1.91186
   A10        1.89123   0.00041   0.00173  -0.00340   0.00005   1.89127
   A11        1.91335   0.00063   0.00289   0.00184   0.00383   1.91718
   A12        1.85554  -0.00021   0.00064  -0.00103   0.00014   1.85568
   A13        2.31325  -0.00049  -0.00100  -0.00541  -0.00348   2.30977
   A14        2.14566   0.00028  -0.00043   0.00477   0.00213   2.14780
   A15        1.82404   0.00020   0.00059   0.00074   0.00101   1.82505
   A16        1.92446  -0.00016  -0.00115   0.00120  -0.00061   1.92385
   A17        2.22187  -0.00020  -0.00060  -0.00273  -0.00194   2.21993
   A18        2.13682   0.00036   0.00175   0.00154   0.00255   2.13937
   A19        1.90578   0.00061   0.00088   0.00116   0.00140   1.90718
   A20        2.18221  -0.00017   0.00036   0.00012   0.00045   2.18266
   A21        2.19506  -0.00044  -0.00122  -0.00124  -0.00182   2.19325
   A22        1.92171   0.00005  -0.00012   0.00029   0.00003   1.92174
   A23        2.16011  -0.00021  -0.00029  -0.00339  -0.00201   2.15810
   A24        2.20093   0.00016   0.00044   0.00358   0.00221   2.20314
   A25        1.84867  -0.00070  -0.00017  -0.00315  -0.00175   1.84692
   A26        2.18552   0.00042  -0.01181   0.05392   0.01517   2.20070
   A27        2.23031   0.00031   0.01160  -0.04606  -0.01150   2.21881
   A28        1.94128  -0.00009  -0.00098  -0.00014  -0.00106   1.94022
   A29        1.91466   0.00018   0.00139   0.00133   0.00206   1.91672
   A30        1.95149   0.00002  -0.00026   0.00134   0.00042   1.95191
   A31        1.88651  -0.00003   0.00004  -0.00058  -0.00026   1.88626
   A32        1.88961  -0.00004  -0.00009  -0.00334  -0.00176   1.88785
   A33        1.87802  -0.00004  -0.00008   0.00132   0.00059   1.87861
   A34        1.98110  -0.00166  -0.00600   0.00019  -0.00590   1.97521
   A35        1.90912   0.00032  -0.00007  -0.00097  -0.00053   1.90858
   A36        1.90925   0.00053   0.00160   0.00313   0.00313   1.91238
   A37        1.88965   0.00060   0.00158   0.00027   0.00174   1.89140
   A38        1.91464   0.00056   0.00278  -0.00122   0.00217   1.91681
   A39        1.85582  -0.00027   0.00045  -0.00157  -0.00032   1.85550
   A40        2.30579  -0.00031  -0.00118  -0.00280  -0.00232   2.30347
   A41        2.15368  -0.00008  -0.00040   0.00179   0.00069   2.15438
   A42        1.82346   0.00038   0.00065   0.00094   0.00111   1.82457
   A43        1.92458  -0.00013  -0.00073   0.00143  -0.00013   1.92445
   A44        2.21748   0.00009   0.00009   0.00124   0.00075   2.21823
   A45        2.14041   0.00007   0.00078  -0.00174  -0.00006   2.14035
   A46        1.90674   0.00045   0.00053   0.00131   0.00106   1.90780
   A47        2.18316  -0.00014   0.00027  -0.00023   0.00022   2.18338
   A48        2.19308  -0.00032  -0.00077  -0.00131  -0.00137   2.19171
   A49        1.92084  -0.00004  -0.00009   0.00027  -0.00002   1.92082
   A50        2.16128  -0.00019  -0.00016  -0.00459  -0.00248   2.15880
   A51        2.20054   0.00024   0.00034   0.00518   0.00291   2.20344
   A52        1.84902  -0.00065  -0.00033  -0.00324  -0.00196   1.84707
   A53        2.15894   0.00030  -0.00424   0.01635   0.00404   2.16299
   A54        2.26328   0.00038   0.00532  -0.01290  -0.00118   2.26211
   A55        1.94753  -0.00012  -0.00053  -0.00128  -0.00117   1.94636
   A56        1.94697  -0.00010  -0.00071   0.00043  -0.00049   1.94648
   A57        1.91660   0.00020   0.00048   0.00320   0.00207   1.91867
   A58        1.89742   0.00008   0.00084  -0.00249  -0.00039   1.89703
   A59        1.87586  -0.00002  -0.00001  -0.00011  -0.00007   1.87579
   A60        1.87672  -0.00003  -0.00003   0.00024   0.00009   1.87682
   A61        1.97871  -0.00099  -0.00268  -0.00150  -0.00347   1.97523
   A62        1.90910   0.00023  -0.00045   0.00207   0.00059   1.90968
   A63        1.90826   0.00019  -0.00012  -0.00008  -0.00016   1.90811
   A64        1.90378   0.00041   0.00178   0.00080   0.00220   1.90598
   A65        1.90393   0.00039   0.00206  -0.00195   0.00110   1.90503
   A66        1.85606  -0.00017  -0.00044   0.00079  -0.00004   1.85601
   A67        2.32143  -0.00238  -0.00805   0.00326  -0.00647   2.31496
   A68        2.13706   0.00224   0.00848  -0.00330   0.00688   2.14393
   A69        1.82469   0.00014  -0.00043   0.00003  -0.00042   1.82427
   A70        1.92016   0.00072   0.00109   0.00318   0.00269   1.92286
   A71        2.22321  -0.00027  -0.00007  -0.00045  -0.00029   2.22292
   A72        2.13965  -0.00045  -0.00100  -0.00276  -0.00238   2.13727
   A73        1.90783   0.00019   0.00066   0.00022   0.00075   1.90858
   A74        2.18522  -0.00003   0.00044  -0.00152  -0.00032   2.18490
   A75        2.19013  -0.00016  -0.00110   0.00134  -0.00042   2.18970
   A76        1.92483  -0.00064  -0.00124  -0.00001  -0.00127   1.92356
   A77        2.15599   0.00011  -0.00015  -0.00195  -0.00111   2.15488
   A78        2.20236   0.00053   0.00139   0.00197   0.00238   2.20474
   A79        1.84725  -0.00041  -0.00007  -0.00333  -0.00174   1.84551
   A80        1.98194   0.00211   0.00074   0.02707   0.01422   1.99616
   A81        2.45251  -0.00170  -0.00084  -0.02279  -0.01217   2.44034
   A82        1.90512  -0.00149  -0.00587  -0.01474  -0.01222   1.89291
   A83        2.19716   0.00134   0.01712  -0.04934  -0.00652   2.19064
   A84        2.18082   0.00015  -0.01526   0.06172   0.01662   2.19745
   A85        1.79978   0.00028   0.00432  -0.01266  -0.00207   1.79771
   A86        1.80621   0.00081  -0.00510   0.04566   0.01759   1.82380
   A87        1.89152  -0.00001  -0.00114   0.00428   0.00105   1.89257
   A88        1.78667   0.00087  -0.00475   0.04681   0.01850   1.80517
   A89        1.87100  -0.00029   0.00028  -0.01210  -0.00576   1.86524
   A90        2.25941  -0.00131   0.00653  -0.06348  -0.02512   2.23429
    D1        3.12935  -0.00008  -0.00150  -0.00348  -0.00324   3.12610
    D2        1.01506   0.00010   0.00011   0.00115   0.00068   1.01574
    D3       -1.01205  -0.00001  -0.00146   0.00110  -0.00092  -1.01297
    D4        1.04358  -0.00014  -0.00187  -0.00456  -0.00414   1.03944
    D5       -1.07071   0.00004  -0.00026   0.00007  -0.00022  -1.07093
    D6       -3.09782  -0.00007  -0.00183   0.00002  -0.00182  -3.09964
    D7       -1.07291  -0.00004  -0.00094  -0.00199  -0.00192  -1.07483
    D8        3.09599   0.00015   0.00067   0.00263   0.00200   3.09799
    D9        1.06888   0.00003  -0.00090   0.00259   0.00040   1.06928
   D10       -1.91582   0.00011   0.02047  -0.07567  -0.01737  -1.93319
   D11        1.19847  -0.00020   0.00257  -0.06977  -0.03235   1.16613
   D12        0.20950  -0.00009   0.01823  -0.07867  -0.02108   0.18842
   D13       -2.95938  -0.00040   0.00033  -0.07277  -0.03606  -2.99545
   D14        2.22766   0.00022   0.02159  -0.08079  -0.01882   2.20884
   D15       -0.94123  -0.00009   0.00368  -0.07489  -0.03379  -0.97503
   D16        3.10293   0.00009  -0.01368   0.02149  -0.00290   3.10003
   D17       -0.04748  -0.00017  -0.01450   0.02301  -0.00298  -0.05046
   D18       -0.01500   0.00036   0.00188   0.01631   0.01004  -0.00496
   D19        3.11777   0.00010   0.00106   0.01782   0.00996   3.12773
   D20       -3.10971  -0.00006   0.01249  -0.02384   0.00056  -3.10915
   D21        0.04898   0.00002   0.01092  -0.02617  -0.00217   0.04681
   D22        0.01111  -0.00031  -0.00122  -0.01946  -0.01095   0.00016
   D23       -3.11338  -0.00023  -0.00279  -0.02179  -0.01368  -3.12706
   D24        0.01343  -0.00028  -0.00184  -0.00727  -0.00549   0.00793
   D25       -2.93473  -0.00049  -0.00167  -0.02444  -0.01388  -2.94861
   D26       -3.11985  -0.00003  -0.00105  -0.00867  -0.00540  -3.12525
   D27        0.21518  -0.00024  -0.00088  -0.02584  -0.01379   0.20139
   D28       -0.00318   0.00016   0.00012   0.01596   0.00809   0.00491
   D29       -3.11489   0.00008  -0.00099  -0.00109  -0.00152  -3.11641
   D30        3.12116   0.00008   0.00171   0.01833   0.01086   3.13203
   D31        0.00945   0.00000   0.00060   0.00127   0.00125   0.01071
   D32       -0.00610   0.00007   0.00103  -0.00537  -0.00164  -0.00774
   D33        2.93545   0.00030  -0.00286   0.02735   0.01082   2.94627
   D34        3.10475   0.00015   0.00215   0.01202   0.00819   3.11293
   D35       -0.23690   0.00037  -0.00173   0.04475   0.02065  -0.21625
   D36        1.39952  -0.00100   0.03293  -0.20931  -0.07170   1.32782
   D37       -3.02691   0.00027   0.02752  -0.14870  -0.04681  -3.07371
   D38       -0.57994  -0.00080   0.03107  -0.19152  -0.06467  -0.64462
   D39       -1.50597  -0.00115   0.03552  -0.23877  -0.08390  -1.58987
   D40        0.35079   0.00012   0.03011  -0.17817  -0.05901   0.29178
   D41        2.79775  -0.00095   0.03365  -0.22098  -0.07688   2.72088
   D42       -1.04182   0.00006   0.00149   0.00027   0.00162  -1.04019
   D43        1.07051  -0.00005  -0.00049   0.00004  -0.00047   1.07004
   D44        3.09675   0.00011   0.00092  -0.00062   0.00061   3.09736
   D45       -3.12803   0.00004   0.00116   0.00020   0.00127  -3.12676
   D46       -1.01570  -0.00007  -0.00082  -0.00002  -0.00082  -1.01652
   D47        1.01053   0.00009   0.00059  -0.00068   0.00027   1.01079
   D48        1.07307  -0.00004   0.00051  -0.00318  -0.00109   1.07197
   D49       -3.09779  -0.00015  -0.00148  -0.00340  -0.00319  -3.10098
   D50       -1.07156   0.00001  -0.00006  -0.00406  -0.00210  -1.07366
   D51        1.77631  -0.00023  -0.00838  -0.00109  -0.00891   1.76740
   D52       -1.33703   0.00024   0.01053   0.00295   0.01203  -1.32500
   D53       -0.34692   0.00002  -0.00552  -0.00018  -0.00562  -0.35254
   D54        2.82293   0.00049   0.01339   0.00387   0.01532   2.83825
   D55       -2.36522  -0.00030  -0.00850   0.00219  -0.00739  -2.37261
   D56        0.80463   0.00017   0.01041   0.00624   0.01355   0.81818
   D57       -3.10173  -0.00006   0.01376  -0.02834  -0.00042  -3.10215
   D58       -0.00026   0.00047   0.02232  -0.00261   0.02105   0.02078
   D59        0.01550  -0.00046  -0.00258  -0.03181  -0.01846  -0.00297
   D60        3.11697   0.00006   0.00599  -0.00607   0.00300   3.11997
   D61        3.10459   0.00019  -0.01171   0.03970   0.00817   3.11277
   D62       -0.05802  -0.00001  -0.00977   0.02792   0.00421  -0.05381
   D63       -0.01535   0.00056   0.00288   0.04285   0.02430   0.00895
   D64        3.10522   0.00036   0.00481   0.03108   0.02033   3.12555
   D65       -0.01002   0.00020   0.00134   0.00925   0.00596  -0.00406
   D66        2.98027   0.00046   0.00699   0.00901   0.01159   2.99186
   D67       -3.11359  -0.00030  -0.00678  -0.01521  -0.01439  -3.12798
   D68       -0.12330  -0.00004  -0.00113  -0.01546  -0.00876  -0.13207
   D69        0.00985  -0.00048  -0.00219  -0.03945  -0.02190  -0.01206
   D70        3.11818  -0.00015   0.00168  -0.01267  -0.00466   3.11352
   D71       -3.11058  -0.00028  -0.00415  -0.02761  -0.01794  -3.12851
   D72       -0.00224   0.00005  -0.00028  -0.00082  -0.00069  -0.00294
   D73        0.00000   0.00017   0.00053   0.01848   0.00976   0.00976
   D74       -2.97793  -0.00009  -0.00459   0.01518   0.00308  -2.97484
   D75       -3.10740  -0.00015  -0.00344  -0.00882  -0.00790  -3.11531
   D76        0.19785  -0.00041  -0.00857  -0.01212  -0.01458   0.18327
   D77       -0.91916   0.00095  -0.03653   0.21631   0.07162  -0.84755
   D78       -2.79078  -0.00027  -0.03081   0.15666   0.04750  -2.74327
   D79        1.07519   0.00095  -0.03575   0.21069   0.06962   1.14482
   D80        2.03298   0.00119  -0.03016   0.21788   0.07878   2.11176
   D81        0.16137  -0.00004  -0.02444   0.15823   0.05466   0.21603
   D82       -2.25584   0.00118  -0.02938   0.21226   0.07678  -2.17906
   D83       -1.05975   0.00005  -0.00059   0.00203   0.00042  -1.05933
   D84        3.09461   0.00003  -0.00072   0.00052  -0.00046   3.09415
   D85        1.06866   0.00000   0.00013  -0.00155  -0.00065   1.06801
   D86        1.06641  -0.00001  -0.00038  -0.00177  -0.00126   1.06514
   D87       -1.06242  -0.00003  -0.00051  -0.00329  -0.00214  -1.06456
   D88       -3.08837  -0.00006   0.00034  -0.00535  -0.00233  -3.09070
   D89       -3.13790   0.00002  -0.00055   0.00089  -0.00011  -3.13801
   D90        1.01646   0.00001  -0.00068  -0.00063  -0.00099   1.01547
   D91       -1.00949  -0.00002   0.00017  -0.00269  -0.00118  -1.01067
   D92        0.04895  -0.00002  -0.00262   0.00103  -0.00209   0.04686
   D93       -3.09386  -0.00011  -0.00194  -0.01296  -0.00842  -3.10228
   D94        2.18074  -0.00010  -0.00374   0.00325  -0.00210   2.17864
   D95       -0.96207  -0.00020  -0.00306  -0.01074  -0.00843  -0.97050
   D96       -2.08188   0.00014  -0.00211   0.00356  -0.00033  -2.08221
   D97        1.05850   0.00004  -0.00144  -0.01042  -0.00666   1.05184
   D98        3.13866  -0.00001   0.00158  -0.00652  -0.00164   3.13702
   D99        0.01648  -0.00004  -0.00078  -0.00505  -0.00326   0.01322
   D100      -0.00187   0.00007   0.00100   0.00568   0.00385   0.00198
   D101      -3.12405   0.00005  -0.00136   0.00715   0.00223  -3.12182
   D102      -3.13624  -0.00010  -0.00201  -0.00178  -0.00286  -3.13910
   D103       0.00167   0.00003  -0.00089   0.00911   0.00370   0.00536
   D104       0.00444  -0.00018  -0.00149  -0.01235  -0.00768  -0.00324
   D105      -3.14085  -0.00005  -0.00037  -0.00145  -0.00112   3.14122
   D106      -0.00136   0.00006  -0.00015   0.00304   0.00135  -0.00001
   D107       3.09398   0.00001  -0.00249   0.01687   0.00602   3.10000
   D108       3.12192   0.00009   0.00208   0.00168   0.00290   3.12482
   D109      -0.06592   0.00003  -0.00026   0.01551   0.00757  -0.05835
   D110      -0.00558   0.00023   0.00147   0.01505   0.00901   0.00343
   D111       3.13739   0.00008   0.00094   0.00987   0.00590  -3.13990
   D112       3.13972   0.00010   0.00036   0.00413   0.00242  -3.14105
   D113      -0.00050  -0.00004  -0.00017  -0.00106  -0.00068  -0.00119
   D114       0.00420  -0.00017  -0.00080  -0.01096  -0.00628  -0.00208
   D115      -3.07068  -0.00030   0.00245  -0.03357  -0.01426  -3.08495
   D116      -3.13881  -0.00003  -0.00025  -0.00561  -0.00307   3.14131
   D117       0.06949  -0.00015   0.00301  -0.02822  -0.01105   0.05844
   D118      -0.98688  -0.00055   0.00194  -0.03546  -0.01589  -1.00277
   D119       0.87979   0.00027   0.00364  -0.02036  -0.00641   0.87338
   D120       3.06022  -0.00029   0.00400  -0.03836  -0.01518   3.04504
   D121       2.08471  -0.00049  -0.00151  -0.01263  -0.00794   2.07677
   D122      -2.33181   0.00033   0.00019   0.00247   0.00154  -2.33027
   D123      -0.15138  -0.00023   0.00054  -0.01552  -0.00723  -0.15861
   D124      -1.73054   0.00031   0.02147  -0.07842  -0.01776  -1.74830
   D125       2.62084   0.00013   0.01690  -0.06012  -0.01315   2.60769
   D126       0.47344   0.00030   0.01818  -0.06234  -0.01305   0.46040
   D127       1.42555   0.00051  -0.02966   0.15329   0.04701   1.47256
   D128      -0.50625   0.00033  -0.03423   0.17159   0.05162  -0.45463
   D129      -2.65365   0.00050  -0.03295   0.16936   0.05172  -2.60193
         Item               Value     Threshold  Converged?
 Maximum Force            0.002407     0.000450     NO 
 RMS     Force            0.000535     0.000300     NO 
 Maximum Displacement     0.259859     0.001800     NO 
 RMS     Displacement     0.064067     0.001200     NO 
 Predicted change in Energy=-7.938227D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648141    3.075851
      2          6           0       -3.031179   -3.336604    1.729123
      3          6           0       -1.793907   -2.774177    1.087628
      4          6           0       -1.597495   -2.015198   -0.055983
      5          7           0       -0.513226   -2.915523    1.641443
      6          6           0        0.394098   -2.264646    0.852304
      7          7           0       -0.231078   -1.692102   -0.198519
      8          6           0       -2.046025    4.208508    2.700645
      9          6           0       -2.120284    4.389311    1.160127
     10          6           0       -1.068073    3.609794    0.421628
     11          6           0       -1.118274    2.409912   -0.271148
     12          7           0        0.278315    3.996079    0.359471
     13          6           0        0.983921    3.064322   -0.351751
     14          7           0        0.164300    2.068505   -0.750926
     15          6           0        5.226620    0.279535    2.435483
     16          6           0        5.906987   -0.064935    1.094351
     17          6           0        4.933832   -0.193599   -0.048138
     18          6           0        3.562155   -0.017131   -0.137259
     19          7           0        5.328244   -0.546727   -1.347292
     20          6           0        4.229714   -0.579259   -2.161384
     21          7           0        3.123317   -0.259493   -1.462984
     22          1           0       -4.299564   -3.086083    3.487843
     23          1           0       -3.553166   -1.572706    2.939829
     24          1           0       -2.590554   -2.778094    3.824077
     25          1           0       -3.866642   -3.220549    1.028664
     26          1           0       -2.910106   -4.417866    1.889372
     27          1           0       -2.346500   -1.700676   -0.767200
     28          1           0       -0.298053   -3.432154    2.487450
     29          1           0        1.454584   -2.244264    1.052123
     30          1           0       -2.170886    3.156150    2.982252
     31          1           0       -2.843202    4.785747    3.181165
     32          1           0       -1.089271    4.560339    3.107317
     33          1           0       -3.104427    4.064918    0.803401
     34          1           0       -2.037698    5.456330    0.910284
     35          1           0       -1.984494    1.785297   -0.429727
     36          1           0        0.660396    4.846159    0.760298
     37          1           0        2.039138    3.145570   -0.562879
     38          1           0        4.695718    1.238515    2.382882
     39          1           0        4.515862   -0.499766    2.738235
     40          1           0        5.979773    0.363704    3.225155
     41          1           0        6.467483   -1.005033    1.199662
     42          1           0        6.647369    0.711237    0.851917
     43          1           0        2.886894    0.277427    0.651779
     44          1           0        6.280322   -0.748646   -1.634832
     45          1           0        4.273766   -0.827519   -3.210563
     46          8           0       -0.528892   -0.209883   -3.820180
     47          1           0       -0.246058   -0.688105   -4.626972
     48          1           0       -1.370129    0.255127   -4.013834
     49         20           0        0.709176   -0.080064   -1.773390
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553156   0.000000
     3  C    2.549119   1.502891   0.000000
     4  C    3.660790   2.643515   1.386533   0.000000
     5  N    3.220499   2.554424   1.402439   2.206237   0.000000
     6  C    4.400785   3.694649   2.258842   2.203101   1.367340
     7  N    4.645191   3.776342   2.295102   1.411312   2.227516
     8  C    6.996082   7.670925   7.171002   6.821634   7.363640
     9  C    7.402247   7.800208   7.171286   6.539875   7.494992
    10  C    7.181307   7.335923   6.459526   5.670003   6.661499
    11  C    6.474627   6.378302   5.401623   4.456181   5.690725
    12  N    8.058444   8.160694   7.117631   6.310841   7.073912
    13  C    7.966262   7.837278   6.623912   5.705498   6.478643
    14  N    7.034411   6.751069   5.537727   4.501499   5.569830
    15  C    9.117449   9.042491   7.773652   7.618513   6.617002
    16  C    9.845090   9.539265   8.163566   7.838625   7.045871
    17  C    9.218137   8.745201   7.294643   6.780599   6.319335
    18  C    8.093108   7.614088   6.147280   5.533612   5.307842
    19  N    9.994355   9.334222   7.849548   7.196509   6.976138
    20  C    9.469998   8.686746   7.187333   6.360110   6.512688
    21  N    8.285811   7.585247   6.083448   5.229551   5.469589
    22  H    1.095166   2.182809   3.483767   4.583304   4.215998
    23  H    1.097090   2.202184   2.822973   3.604905   3.567941
    24  H    1.098468   2.212445   2.850055   4.077137   3.016300
    25  H    2.179761   1.096408   2.121074   2.788972   3.422563
    26  H    2.182760   1.099757   2.142523   3.358596   2.839636
    27  H    4.091893   3.062136   2.213177   1.079705   3.261643
    28  H    3.238103   2.837987   2.151747   3.188317   1.014363
    29  H    5.260475   4.666219   3.291620   3.255081   2.161056
    30  H    5.930491   6.668305   6.237026   6.025155   6.435124
    31  H    7.454292   8.253263   7.914314   7.634380   8.192014
    32  H    7.565048   8.248159   7.640077   7.314536   7.639969
    33  H    7.092776   7.459548   6.969324   6.322752   7.492877
    34  H    8.496189   8.886685   8.236026   7.546600   8.540874
    35  H    5.822686   5.655975   4.809105   3.838387   5.343416
    36  H    8.825260   9.029062   8.012507   7.269292   7.899210
    37  H    8.730420   8.542831   7.242915   6.333685   6.936170
    38  H    8.992867   9.003557   7.739161   7.492612   6.703645
    39  H    8.193947   8.125502   6.907289   6.890379   5.685997
    40  H    9.837572   9.855335   8.651324   8.593022   7.444495
    41  H   10.162475   9.794954   8.449437   8.224411   7.250892
    42  H   10.810367  10.527525   9.135579   8.731294   8.065411
    43  H    7.332252   7.017512   5.604654   5.085941   4.768142
    44  H   10.917964  10.233170   8.758295   8.133690   7.847396
    45  H   10.073647   9.168327   7.686389   6.770055   7.128605
    46  O    7.851957   6.843434   5.680004   4.309321   6.095085
    47  H    8.545365   7.427745   6.277275   4.947878   6.657763
    48  H    7.921436   6.974323   5.948208   4.568441   6.539837
    49  Ca   6.845876   6.071483   4.659301   3.466259   4.603822
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350141   0.000000
     8  C    7.160467   6.820292   0.000000
     9  C    7.119833   6.511421   1.552868   0.000000
    10  C    6.068977   5.403262   2.551228   1.503388   0.000000
    11  C    5.039932   4.197489   3.595444   2.640188   1.386425
    12  N    6.281160   5.738139   3.305870   2.559094   1.402084
    13  C    5.495047   4.911545   4.450489   3.698306   2.259720
    14  N    4.625944   3.821472   4.623687   3.775922   2.295473
    15  C    5.686174   6.372737   8.270338   8.514328   7.400634
    16  C    5.940477   6.480357   9.170218   9.180508   7.912500
    17  C    5.070426   5.380002   8.697859   8.498443   7.121049
    18  C    4.008384   4.147035   7.573731   7.306851   5.908126
    19  N    5.668797   5.791168   9.663224   9.280743   7.830620
    20  C    5.160891   4.998992   9.270757   8.720184   7.230952
    21  N    4.102418   3.860467   8.001308   7.482476   6.007570
    22  H    5.445300   5.664364   7.675231   8.127056   8.042324
    23  H    4.518566   4.571625   5.979223   6.384836   6.274976
    24  H    4.243019   4.788296   7.097268   7.660905   7.395925
    25  H    4.370213   4.130309   7.829498   7.808778   7.406353
    26  H    4.077944   4.355027   8.707418   8.872541   8.366043
    27  H    3.232915   2.190544   6.858184   6.391691   5.590061
    28  H    2.125052   3.201045   7.840954   8.139879   7.378996
    29  H    1.079339   2.170355   7.523971   7.536290   6.405569
    30  H    6.364029   6.114386   1.096517   2.200769   2.824674
    31  H    8.100108   7.759380   1.095261   2.182742   3.485540
    32  H    7.339339   7.124469   1.097517   2.209929   2.849019
    33  H    7.232252   6.511779   2.177239   1.095912   2.121233
    34  H    8.095089   7.456098   2.182320   1.098986   2.142114
    35  H    4.868608   3.901312   3.959162   3.054008   2.212108
    36  H    7.116385   6.668052   3.390613   2.846183   2.151953
    37  H    5.829180   5.356278   5.335633   4.670807   3.292342
    38  H    5.754888   6.286928   7.373800   7.607925   6.533817
    39  H    4.864204   5.707857   8.076361   8.392374   7.309958
    40  H    6.613502   7.383938   8.914653   9.277972   8.250393
    41  H    6.212349   6.877332  10.095235  10.141512   8.870545
    42  H    6.925263   7.361554   9.551114   9.512884   8.253170
    43  H    3.566003   3.784680   6.632114   6.499065   5.176814
    44  H    6.567475   6.734347  10.615921  10.236239   8.787715
    45  H    5.798624   5.487579  10.012177   9.338208   7.836951
    46  O    5.187106   3.924550   8.021535   6.963374   5.733549
    47  H    5.737399   4.540862   8.995035   7.923598   6.681019
    48  H    5.756827   4.432355   7.821143   6.665140   5.569413
    49  Ca   3.430151   2.441917   6.782327   6.048693   4.646695
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205462   0.000000
    13  C    2.203173   1.368169   0.000000
    14  N    1.411290   2.227447   1.350100   0.000000
    15  C    7.219558   6.527499   5.790009   6.243452   0.000000
    16  C    7.572565   6.979529   6.009995   6.398053   1.542788
    17  C    6.592116   6.276415   5.129135   5.325361   2.545182
    18  C    5.273981   5.209242   4.023512   4.033843   3.078547
    19  N    7.173381   7.003707   5.736194   5.819056   3.873296
    20  C    6.411638   6.549960   5.204385   5.052489   4.781478
    21  N    5.151435   5.433716   4.106044   3.831760   4.462340
    22  H    7.379470   8.994482   8.971353   8.028886  10.157904
    23  H    5.665714   7.235320   7.274729   6.379627   8.987202
    24  H    6.771549   8.131624   8.021735   7.211753   8.507966
    25  H    6.398838   8.349144   8.058108   6.884005   9.844650
    26  H    7.382212   9.126943   8.727497   7.648277   9.411169
    27  H    4.318744   6.372759   5.828337   4.528919   8.457574
    28  H    6.512477   7.748492   7.204770   6.399851   6.655925
    29  H    5.480145   6.387898   5.511213   4.849309   4.744628
    30  H    3.499925   3.685518   4.590949   4.535712   7.955939
    31  H    4.531934   4.281285   5.485587   5.647106   9.272757
    32  H    4.004897   3.120791   4.301319   4.760957   7.659447
    33  H    2.799733   3.412442   4.364649   4.133542   9.295115
    34  H    3.394375   2.792784   4.055196   4.368726   9.049627
    35  H    1.079643   3.260474   3.233183   2.191047   7.904233
    36  H    3.187922   1.014536   2.125150   3.200823   6.671634
    37  H    3.255080   2.162081   1.079194   2.170357   5.231097
    38  H    6.497580   5.586752   4.958752   5.571659   1.097391
    39  H    7.018981   6.620267   5.892821   6.140550   1.097335
    40  H    8.172720   7.342540   6.711640   7.248123   1.094489
    41  H    8.448008   8.001427   7.002570   7.278843   2.171891
    42  H    8.028199   7.183142   6.249837   6.814798   2.170847
    43  H    4.630406   4.551758   3.520677   3.547966   2.942094
    44  H    8.159371   7.906563   6.651081   6.791418   4.328384
    45  H    6.942277   7.209429   5.843142   5.596828   5.831924
    46  O    4.450430   5.984244   5.003900   3.884828   8.514620
    47  H    5.415873   6.861571   5.819886   4.773995   8.986923
    48  H    4.325995   5.986476   5.181118   4.036011   9.225583
    49  Ca   3.434572   4.620571   3.461749   2.441040   6.184757
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506276   0.000000
    18  C    2.649035   1.385850   0.000000
    19  N    2.555130   1.402877   2.205384   0.000000
    20  C    3.698322   2.260603   2.204246   1.367688   0.000000
    21  N    3.785055   2.298717   1.417344   2.226565   1.346895
    22  H   10.910079  10.301710   9.185122  11.068945  10.533115
    23  H    9.755699   9.102693   7.906711   9.915215   9.358554
    24  H    9.328496   8.848166   7.821185   9.717480   9.336845
    25  H   10.270640   9.368579   8.173634   9.866125   9.094163
    26  H    9.865151   9.117332   8.084792   9.660854   9.062039
    27  H    8.617487   7.469376   6.176031   7.782660   6.815271
    28  H    7.195930   6.655078   5.783829   7.395008   7.088817
    29  H    4.957334   4.185806   3.288861   4.862516   4.560725
    30  H    8.898966   8.419091   7.257329   9.417707   9.020973
    31  H   10.220065   9.782870   8.666498  10.757078  10.361093
    32  H    8.625127   8.296662   7.288091   9.333283   9.081095
    33  H    9.916952   9.136394   7.873455   9.848995   9.173220
    34  H    9.676583   9.024550   7.900283   9.766803   9.227347
    35  H    8.247524   7.205892   5.839487   7.730226   6.870673
    36  H    7.194244   6.656950   5.733882   7.437336   7.121195
    37  H    5.292827   4.449074   3.536017   5.006654   4.607406
    38  H    2.196922   2.831520   3.035247   4.183465   4.916484
    39  H    2.196967   2.834133   3.067729   4.165778   4.908612
    40  H    2.174708   3.481238   4.158814   4.707509   5.741662
    41  H    1.099559   2.137174   3.347273   2.827523   4.060237
    42  H    1.099719   2.136594   3.320773   2.856411   4.073133
    43  H    3.071489   2.213979   1.079502   3.261243   3.232795
    44  H    2.838182   2.153767   3.188458   1.014841   2.123898
    45  H    4.667037   3.292184   3.257040   2.159293   1.079051
    46  O    8.099022   6.638518   5.507969   6.366685   5.052957
    47  H    8.425072   6.931199   5.925387   6.469090   5.111116
    48  H    8.896765   7.461101   6.279282   7.254076   5.957014
    49  Ca   5.936448   4.564768   3.289434   4.662094   3.576860
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.359458   0.000000
    23  H    8.104611   1.774187   0.000000
    24  H    8.181973   1.768792   1.778054   0.000000
    25  H    7.989724   2.500612   2.542874   3.104593   0.000000
    26  H    8.058073   2.501869   3.100310   2.556179   1.757654
    27  H    5.699124   4.882540   3.900575   4.722311   2.801067
    28  H    6.113711   4.139160   3.775971   2.733117   3.861044
    29  H    3.612443   6.304887   5.393698   4.932732   5.410095
    30  H    7.710728   6.614557   4.926924   6.008331   6.881452
    31  H    9.089660   8.011289   6.402516   7.595318   8.353530
    32  H    7.865388   8.301719   6.611585   7.524638   8.519202
    33  H    7.913396   7.731196   6.045535   7.497690   7.328693
    34  H    8.058480   9.205034   7.471481   8.752232   8.868329
    35  H    5.598082   6.666127   5.009074   6.267910   5.543273
    36  H    6.089059   9.744802   7.981622   8.836552   9.254073
    37  H    3.685117   9.768367   8.112025   8.704552   8.828291
    38  H    4.416691  10.041822   8.732539   8.443929   9.748393
    39  H    4.432511   9.217521   8.142546   7.541285   8.977286
    40  H    5.525067  10.845958   9.731804   9.147683  10.706228
    41  H    4.339235  11.202493  10.186454   9.595798  10.570331
    42  H    4.326665  11.882890  10.659582  10.312535  11.226514
    43  H    2.194630   8.426247   7.080433   7.028664   7.614994
    44  H    3.199294  11.984965  10.876768  10.611823  10.778005
    45  H    2.167999  11.111783   9.982158  10.020468   9.484929
    46  O    4.347121   8.711928   7.530023   8.323510   6.611806
    47  H    4.641897   9.382506   8.305177   9.015816   7.176916
    48  H    5.192564   8.718969   7.513991   8.492509   6.613599
    49  Ca   2.440619   7.861564   6.527631   7.035568   6.217094
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.841633   0.000000
    28  H    2.855196   4.217452   0.000000
    29  H    4.947327   4.248960   2.557925   0.000000
    30  H    7.688079   6.138241   6.867174   6.784829   0.000000
    31  H    9.294068   7.609861   8.630928   8.510278   1.774024
    32  H    9.241590   7.469459   8.055445   7.549678   1.776873
    33  H    8.554222   6.023564   8.180333   7.787954   2.538652
    34  H    9.960895   7.357448   9.193419   8.456671   3.098647
    35  H    6.686868   3.520930   6.210942   5.500954   3.681790
    36  H    9.992269   7.364491   8.510707   7.140727   3.976099
    37  H    9.365581   6.539241   7.617967   5.656876   5.503851
    38  H    9.491404   8.255586   6.838408   4.940204   7.154496
    39  H    8.439021   7.798864   5.642302   3.906107   7.624819
    40  H   10.182223   9.461891   7.373184   5.656934   8.619164
    41  H   10.003114   9.057525   7.302177   5.165909   9.752666
    42  H   10.896299   9.451378   8.251153   5.978301   9.395613
    43  H    7.561919   5.771898   5.222505   2.927578   6.268915
    44  H   10.504625   8.722454   8.213978   5.722268  10.391718
    45  H    9.513565   7.110580   7.755836   5.303342   9.785403
    46  O    7.481730   3.853161   7.086784   5.640232   7.765269
    47  H    7.966869   4.509434   7.625451   6.129105   8.739769
    48  H    7.684805   3.913962   7.550634   6.315843   7.615929
    49  Ca   6.732870   3.602215   5.514142   3.636332   6.433037
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769897   0.000000
    33  H    2.498318   3.100698   0.000000
    34  H    2.501083   2.555243   1.756520   0.000000
    35  H    4.772695   4.583989   2.823389   3.908316   0.000000
    36  H    4.259043   2.941348   3.845269   2.770292   4.216690
    37  H    6.367519   5.025819   5.400758   4.912272   4.249434
    38  H    8.369912   6.710098   8.445447   8.080680   7.268767
    39  H    9.071310   7.560318   9.091135   9.042435   7.583675
    40  H    9.869209   8.221740  10.103790   9.776159   8.877422
    41  H   11.142188   9.576902  10.838953  10.685085   9.048578
    42  H   10.587633   8.930734  10.312471   9.896954   8.792342
    43  H    7.717302   6.338998   7.089712   7.151187   5.212845
    44  H   11.707349  10.246180  10.825382  10.684980   8.728134
    45  H   11.091175   9.884674   9.720369   9.813394   7.329780
    46  O    8.906805   8.429665   6.803293   7.533906   4.194603
    47  H    9.883077   9.384903   7.762116   8.463171   5.172692
    48  H    8.629280   8.326135   6.381853   7.193407   3.945211
    49  Ca   7.800200   6.970585   6.193892   6.737884   3.541308
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.558072   0.000000
    38  H    5.650814   4.401339   0.000000
    39  H    6.881553   5.506360   1.783324   0.000000
    40  H    7.379951   6.133236   1.767346   1.767966   0.000000
    41  H    8.255407   6.320150   3.093973   2.536006   2.492774
    42  H    7.276662   5.400316   2.535906   3.093226   2.489723
    43  H    5.083541   3.228054   2.681837   2.758779   4.024376
    44  H    8.283843   5.856760   4.754136   4.722179   4.994710
    45  H    7.811197   5.271549   5.977723   5.962737   6.763722
    46  O    6.925225   5.335152   8.238469   8.279274   9.608769
    47  H    7.776401   6.036227   8.790396   8.772550  10.075870
    48  H    6.927694   5.646844   8.870148   8.989171  10.316773
    49  Ca   5.539822   3.693082   5.908110   5.917919   7.277470
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760360   0.000000
    43  H    3.842589   3.790701   0.000000
    44  H    2.852213   2.906871   4.218621   0.000000
    45  H    4.928894   4.950304   4.249942   2.552531   0.000000
    46  O    8.647562   8.612529   5.648316   7.171569   4.880433
    47  H    8.895040   8.916037   6.213924   7.179847   4.738613
    48  H    9.497195   9.389560   6.315908   8.074442   5.802664
    49  Ca   6.546198   6.540683   3.278979   5.612831   3.915413
                   46         47         48         49
    46  O    0.000000
    47  H    0.979595   0.000000
    48  H    0.980518   1.590333   0.000000
    49  Ca   2.395624   3.070035   3.074972   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.686622   -2.906145   -1.834174
      2          6           0        4.013697   -3.558348   -0.595587
      3          6           0        2.660732   -2.980392   -0.288773
      4          6           0        2.196696   -2.190979    0.752366
      5          7           0        1.551991   -3.138382   -1.132909
      6          6           0        0.483747   -2.467574   -0.605188
      7          7           0        0.838261   -1.865951    0.550342
      8          6           0        3.333664    3.956371   -1.977483
      9          6           0        3.032833    4.178930   -0.470378
     10          6           0        1.828757    3.418308    0.011111
     11          6           0        1.702999    2.237697    0.727014
     12          7           0        0.509591    3.804351   -0.265678
     13          6           0       -0.352430    2.891265    0.277535
     14          7           0        0.340550    1.907711    0.890049
     15          6           0       -3.806628    0.026393   -3.381047
     16          6           0       -4.793915   -0.282528   -2.236483
     17          6           0       -4.127781   -0.378913   -0.888952
     18          6           0       -2.817815   -0.198280   -0.474292
     19          7           0       -4.827523   -0.697247    0.284542
     20          6           0       -3.959565   -0.706263    1.341490
     21          7           0       -2.715086   -0.404065    0.924266
     22          1           0        5.672254   -3.353873   -1.999878
     23          1           0        4.823198   -1.827198   -1.689865
     24          1           0        4.097570   -3.057367   -2.748933
     25          1           0        4.654816   -3.422258    0.283366
     26          1           0        3.929412   -4.643713   -0.751615
     27          1           0        2.752381   -1.856318    1.615488
     28          1           0        1.545814   -3.678021   -1.991795
     29          1           0       -0.496429   -2.454015   -1.056899
     30          1           0        3.517561    2.896939   -2.192273
     31          1           0        4.226661    4.521440   -2.265322
     32          1           0        2.506066    4.295792   -2.613424
     33          1           0        3.899266    3.865622    0.123047
     34          1           0        2.897733    5.252214   -0.276520
     35          1           0        2.501531    1.618754    1.107652
     36          1           0        0.240698    4.642756   -0.769719
     37          1           0       -1.426895    2.976804    0.223994
     38          1           0       -3.299294    0.987148   -3.226684
     39          1           0       -3.047780   -0.759880   -3.481397
     40          1           0       -4.345189    0.088146   -4.331859
     41          1           0       -5.317067   -1.225875   -2.449646
     42          1           0       -5.566880    0.498944   -2.201733
     43          1           0       -1.969719    0.075694   -1.083385
     44          1           0       -5.821973   -0.892565    0.337663
     45          1           0       -4.258209   -0.926074    2.354824
     46          8           0        0.256167   -0.285793    4.095248
     47          1           0       -0.216518   -0.742363    4.821691
     48          1           0        1.027715    0.185405    4.474857
     49         20           0       -0.447511   -0.213098    1.806457
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1808226      0.1393112      0.1109788
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1891.2690893502 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12482 LenP2D=   48254.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.80D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001297    0.001047    0.001966 Ang=   0.30 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11552294     A.U. after   11 cycles
            NFock= 11  Conv=0.48D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12482 LenP2D=   48254.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000510150   -0.000411277   -0.000177525
      3        6           0.000565210    0.000276425    0.000268118
      4        6          -0.000263035    0.000374223    0.000533913
      5        7          -0.000322165   -0.000436897   -0.000453572
      6        6          -0.000372322   -0.000428725   -0.000612425
      7        7           0.000374316    0.000433964    0.000106514
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000211550    0.000150184   -0.000109120
     10        6           0.000447225   -0.000455927    0.000463814
     11        6          -0.000212557    0.000038960    0.000738661
     12        7          -0.000356619    0.000580494   -0.001300922
     13        6          -0.000580971   -0.000013766    0.000137206
     14        7           0.000357910   -0.000249918   -0.000129958
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000407655    0.000143912    0.000008035
     17        6           0.001251428   -0.000001544   -0.000864909
     18        6           0.000370201    0.000177465   -0.000149281
     19        7          -0.000612882   -0.000307938    0.000254191
     20        6           0.000013734    0.000284881   -0.000453794
     21        7          -0.000801787    0.000096114    0.001106187
     22        1           0.000056931    0.000032515    0.000090378
     23        1           0.000092539   -0.000501845    0.000000530
     24        1          -0.000347119   -0.000037424   -0.000305491
     25        1           0.000480438   -0.000023682    0.000418336
     26        1          -0.000151883    0.000525085   -0.000026816
     27        1           0.000337436   -0.000184469    0.000103336
     28        1          -0.000019778   -0.000002586   -0.000277243
     29        1          -0.000237142    0.000174804   -0.000057771
     30        1           0.000009416    0.000105578   -0.000119212
     31        1           0.000047500    0.000024404    0.000044473
     32        1          -0.000081736    0.000041690   -0.000029710
     33        1           0.000181193    0.000005981    0.000099772
     34        1          -0.000077582   -0.000193968    0.000095074
     35        1           0.000218998    0.000170926   -0.000236207
     36        1          -0.000105582   -0.000059575   -0.000242164
     37        1          -0.000113228   -0.000237992    0.000187851
     38        1           0.000056734   -0.000004427   -0.000044198
     39        1           0.000049161   -0.000040801   -0.000043836
     40        1           0.000068293   -0.000029922   -0.000063209
     41        1           0.000019281    0.000005292    0.000073367
     42        1           0.000053677   -0.000055335    0.000063914
     43        1          -0.000054637   -0.000112185   -0.000033813
     44        1          -0.000053653   -0.000030203   -0.000013414
     45        1          -0.000011392    0.000001873    0.000071602
     46        8           0.001200691    0.001138916   -0.001813034
     47        1          -0.001345903   -0.000564321    0.000347432
     48        1           0.001445456   -0.000448682    0.000653627
     49       20          -0.000538636   -0.000227391    0.001486676
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001813034 RMS     0.000435974

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001582012 RMS     0.000330821
 Search for a local minimum.
 Step number   9 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9
 DE= -8.09D-04 DEPred=-7.94D-04 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 2.81D-01 DXNew= 1.9318D+00 8.4263D-01
 Trust test= 1.02D+00 RLast= 2.81D-01 DXMaxT set to 1.15D+00
 ITU=  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00301   0.00743
     Eigenvalues ---    0.00785   0.00878   0.01384   0.01404   0.01483
     Eigenvalues ---    0.01835   0.01850   0.01865   0.01894   0.01921
     Eigenvalues ---    0.01926   0.02011   0.02120   0.02146   0.02260
     Eigenvalues ---    0.02280   0.02285   0.02482   0.02643   0.02817
     Eigenvalues ---    0.02937   0.03147   0.03557   0.03944   0.03970
     Eigenvalues ---    0.04006   0.05046   0.05283   0.05298   0.05318
     Eigenvalues ---    0.05326   0.05361   0.05461   0.05545   0.05547
     Eigenvalues ---    0.05554   0.05606   0.05841   0.06789   0.08132
     Eigenvalues ---    0.08330   0.09459   0.09500   0.09516   0.11339
     Eigenvalues ---    0.11613   0.12255   0.12842   0.12941   0.12951
     Eigenvalues ---    0.13039   0.14762   0.15709   0.15992   0.15995
     Eigenvalues ---    0.15996   0.15998   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16010   0.16029
     Eigenvalues ---    0.16111   0.17126   0.19802   0.20705   0.22004
     Eigenvalues ---    0.22337   0.22736   0.22847   0.22973   0.23309
     Eigenvalues ---    0.23519   0.23711   0.24109   0.24510   0.24835
     Eigenvalues ---    0.24978   0.27392   0.27430   0.28067   0.31910
     Eigenvalues ---    0.32028   0.32357   0.33709   0.33718   0.33774
     Eigenvalues ---    0.33785   0.33873   0.33907   0.34021   0.34023
     Eigenvalues ---    0.34090   0.34101   0.34112   0.34208   0.34238
     Eigenvalues ---    0.34317   0.34609   0.35717   0.36051   0.36234
     Eigenvalues ---    0.36323   0.36359   0.36425   0.39220   0.39759
     Eigenvalues ---    0.40223   0.42647   0.42839   0.43038   0.45162
     Eigenvalues ---    0.45307   0.45418   0.45561   0.45579   0.47094
     Eigenvalues ---    0.49051   0.49575   0.49774   0.51975   0.53274
     Eigenvalues ---    0.54339   0.54875   0.580361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-1.54653090D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=F  En-DIIS coefs:    0.84465    0.00000    0.00000    0.00298    0.15237
 Iteration  1 RMS(Cart)=  0.17346029 RMS(Int)=  0.00867255
 Iteration  2 RMS(Cart)=  0.01845893 RMS(Int)=  0.00075259
 Iteration  3 RMS(Cart)=  0.00026843 RMS(Int)=  0.00074945
 New curvilinear step failed, DQL= 2.80D-04 SP=-6.24D-04.
 ITry= 1 IFail=1 DXMaxC= 7.39D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15633213 RMS(Int)=  0.00697519
 Iteration  2 RMS(Cart)=  0.01318068 RMS(Int)=  0.00053433
 Iteration  3 RMS(Cart)=  0.00007256 RMS(Int)=  0.00053404
 New curvilinear step failed, DQL= 3.10D-04 SP=-1.12D-04.
 ITry= 2 IFail=1 DXMaxC= 6.49D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13645865 RMS(Int)=  0.00531646
 Iteration  2 RMS(Cart)=  0.00981946 RMS(Int)=  0.00035288
 Iteration  3 RMS(Cart)=  0.00003219 RMS(Int)=  0.00035280
 New curvilinear step failed, DQL= 1.97D-04 SP=-5.09D-05.
 ITry= 3 IFail=1 DXMaxC= 5.58D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11621542 RMS(Int)=  0.00386545
 Iteration  2 RMS(Cart)=  0.00698799 RMS(Int)=  0.00021672
 Iteration  3 RMS(Cart)=  0.00001666 RMS(Int)=  0.00021668
 New curvilinear step failed, DQL= 9.61D-05 SP=-2.27D-05.
 ITry= 4 IFail=1 DXMaxC= 4.70D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09566992 RMS(Int)=  0.00263578
 Iteration  2 RMS(Cart)=  0.00466747 RMS(Int)=  0.00015740
 Iteration  3 RMS(Cart)=  0.00001433 RMS(Int)=  0.00015736
 Iteration  4 RMS(Cart)=  0.00000360 RMS(Int)=  0.00015737
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015737
 ITry= 5 IFail=0 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00036   0.00000   0.00000   0.00000  -6.39525
    Y1       -5.00426  -0.00037   0.00000   0.00000   0.00000  -5.00426
    Z1        5.81252   0.00003   0.00000   0.00000   0.00000   5.81252
    X8       -3.86643  -0.00024   0.00000   0.00000   0.00000  -3.86643
    Y8        7.95293   0.00023   0.00000   0.00000   0.00000   7.95293
    Z8        5.10348  -0.00011   0.00000   0.00000   0.00000   5.10348
   X15        9.87688   0.00051  -0.00001   0.00000   0.00000   9.87688
   Y15        0.52824  -0.00013   0.00000   0.00000   0.00000   0.52824
   Z15        4.60240  -0.00012   0.00000   0.00000   0.00000   4.60240
    R1        2.93504  -0.00031   0.00066  -0.00166  -0.00029   2.93475
    R2        2.06956  -0.00003   0.00001  -0.00061  -0.00034   2.06923
    R3        2.07320  -0.00051  -0.00020  -0.00042  -0.00050   2.07269
    R4        2.07580  -0.00045  -0.00030  -0.00070  -0.00070   2.07510
    R5        2.84005   0.00002  -0.00011  -0.00091  -0.00069   2.83937
    R6        2.07191  -0.00064  -0.00033  -0.00089  -0.00087   2.07104
    R7        2.07824  -0.00054  -0.00055  -0.00180  -0.00163   2.07661
    R8        2.62017  -0.00022  -0.00034  -0.00171  -0.00142   2.61874
    R9        2.65023  -0.00069  -0.00029  -0.00306  -0.00214   2.64808
   R10        2.66699  -0.00007   0.00175   0.00299   0.00352   2.67052
   R11        2.04035  -0.00036   0.00006  -0.00102  -0.00055   2.03980
   R12        2.58390  -0.00017  -0.00076  -0.00304  -0.00257   2.58133
   R13        1.91687  -0.00023  -0.00004   0.00012   0.00004   1.91691
   R14        2.55140  -0.00068  -0.00041   0.00470   0.00243   2.55383
   R15        2.03965  -0.00024  -0.00010   0.00092   0.00045   2.04011
   R16        4.61456  -0.00040  -0.00311  -0.00866  -0.00835   4.60621
   R17        2.93449   0.00003   0.00070  -0.00013   0.00064   2.93513
   R18        2.07212  -0.00013  -0.00006  -0.00005  -0.00016   2.07196
   R19        2.06974   0.00000  -0.00002  -0.00052  -0.00031   2.06944
   R20        2.07401  -0.00007  -0.00004  -0.00014  -0.00009   2.07391
   R21        2.84099  -0.00008  -0.00024  -0.00132  -0.00106   2.83993
   R22        2.07097  -0.00020  -0.00016  -0.00023  -0.00030   2.07068
   R23        2.07678  -0.00022  -0.00031  -0.00066  -0.00071   2.07607
   R24        2.61996  -0.00027  -0.00058  -0.00313  -0.00255   2.61741
   R25        2.64955  -0.00042   0.00003  -0.00124  -0.00070   2.64886
   R26        2.66695   0.00011   0.00132   0.00538   0.00451   2.67146
   R27        2.04023  -0.00024   0.00011   0.00001   0.00012   2.04035
   R28        2.58547  -0.00035  -0.00067  -0.00210  -0.00188   2.58358
   R29        1.91720  -0.00019  -0.00004   0.00045   0.00023   1.91743
   R30        2.55132  -0.00055  -0.00003   0.00461   0.00275   2.55407
   R31        2.03938  -0.00017   0.00000   0.00022   0.00013   2.03951
   R32        4.61290  -0.00035  -0.00336  -0.00459  -0.00617   4.60673
   R33        2.91545   0.00013   0.00094   0.00179   0.00201   2.91746
   R34        2.07377  -0.00003  -0.00006   0.00009  -0.00001   2.07376
   R35        2.07366  -0.00001  -0.00001  -0.00003  -0.00002   2.07364
   R36        2.06828   0.00000  -0.00002  -0.00047  -0.00030   2.06798
   R37        2.84645  -0.00034   0.00018   0.00063   0.00056   2.84701
   R38        2.07787   0.00001  -0.00011  -0.00060  -0.00047   2.07739
   R39        2.07817  -0.00002  -0.00015  -0.00036  -0.00037   2.07780
   R40        2.61888  -0.00003  -0.00056  -0.00498  -0.00354   2.61534
   R41        2.65105  -0.00035  -0.00006   0.00439   0.00257   2.65362
   R42        2.67839  -0.00054  -0.00077   0.00189   0.00037   2.67876
   R43        2.03996  -0.00002  -0.00009   0.00033   0.00010   2.04007
   R44        2.58456  -0.00008   0.00029  -0.00249  -0.00121   2.58335
   R45        1.91777  -0.00004  -0.00001   0.00045   0.00026   1.91803
   R46        2.54526   0.00011   0.00058   0.00835   0.00559   2.55086
   R47        2.03911  -0.00007   0.00004   0.00081   0.00053   2.03964
   R48        4.61210  -0.00058  -0.00411  -0.00433  -0.00670   4.60540
   R49        1.85117  -0.00040   0.00039   0.00434   0.00300   1.85416
   R50        1.85291  -0.00158   0.00302  -0.00045   0.00275   1.85566
   R51        4.52707   0.00001   0.00289  -0.02519  -0.01223   4.51484
    A1        1.91656   0.00016   0.00076   0.00350   0.00284   1.91940
    A2        1.94123  -0.00009  -0.00057  -0.00110  -0.00121   1.94001
    A3        1.95406  -0.00007  -0.00050   0.00073  -0.00008   1.95398
    A4        1.88591   0.00000   0.00002   0.00043   0.00030   1.88621
    A5        1.87584  -0.00007   0.00004  -0.00182  -0.00108   1.87476
    A6        1.88776   0.00008   0.00028  -0.00184  -0.00079   1.88697
    A7        1.97290  -0.00037  -0.00396  -0.00565  -0.00743   1.96547
    A8        1.91116   0.00012   0.00036   0.00029   0.00051   1.91167
    A9        1.91186   0.00000   0.00035   0.00293   0.00216   1.91403
   A10        1.89127   0.00008   0.00135  -0.00219   0.00006   1.89133
   A11        1.91718   0.00022   0.00168   0.00494   0.00468   1.92186
   A12        1.85568  -0.00004   0.00048  -0.00006   0.00044   1.85612
   A13        2.30977   0.00004  -0.00024  -0.00599  -0.00376   2.30601
   A14        2.14780   0.00004  -0.00067   0.00491   0.00243   2.15023
   A15        1.82505  -0.00008   0.00030   0.00134   0.00115   1.82620
   A16        1.92385   0.00010  -0.00081  -0.00001  -0.00085   1.92300
   A17        2.21993   0.00005  -0.00017  -0.00133  -0.00096   2.21897
   A18        2.13937  -0.00015   0.00098   0.00144   0.00185   2.14121
   A19        1.90718   0.00001   0.00047   0.00110   0.00105   1.90823
   A20        2.18266   0.00001   0.00021   0.00109   0.00084   2.18351
   A21        2.19325  -0.00001  -0.00068  -0.00183  -0.00180   2.19145
   A22        1.92174   0.00022  -0.00010   0.00044   0.00015   1.92189
   A23        2.15810   0.00000   0.00008  -0.00255  -0.00144   2.15666
   A24        2.20314  -0.00022   0.00000   0.00214   0.00129   2.20443
   A25        1.84692  -0.00024   0.00014  -0.00285  -0.00158   1.84534
   A26        2.20070  -0.00015  -0.01164   0.04606   0.01585   2.21655
   A27        2.21881   0.00043   0.01090  -0.03740  -0.01151   2.20730
   A28        1.94022  -0.00012  -0.00061  -0.00200  -0.00178   1.93844
   A29        1.91672   0.00009   0.00077   0.00317   0.00265   1.91938
   A30        1.95191  -0.00002  -0.00027   0.00088   0.00023   1.95214
   A31        1.88626   0.00003   0.00007   0.00006   0.00014   1.88639
   A32        1.88785   0.00007   0.00021  -0.00226  -0.00113   1.88671
   A33        1.87861  -0.00005  -0.00015   0.00012  -0.00012   1.87849
   A34        1.97521  -0.00056  -0.00380  -0.00373  -0.00610   1.96911
   A35        1.90858   0.00017   0.00003  -0.00145  -0.00086   1.90772
   A36        1.91238   0.00008   0.00077   0.00369   0.00304   1.91542
   A37        1.89140   0.00015   0.00097   0.00033   0.00119   1.89259
   A38        1.91681   0.00026   0.00185   0.00202   0.00309   1.91990
   A39        1.85550  -0.00006   0.00040  -0.00075  -0.00005   1.85545
   A40        2.30347   0.00010  -0.00056  -0.00379  -0.00279   2.30067
   A41        2.15438  -0.00007  -0.00042   0.00325   0.00177   2.15614
   A42        1.82457  -0.00002   0.00034   0.00113   0.00101   1.82558
   A43        1.92445  -0.00001  -0.00055   0.00070  -0.00019   1.92426
   A44        2.21823   0.00015  -0.00004   0.00268   0.00159   2.21982
   A45        2.14035  -0.00013   0.00062  -0.00319  -0.00127   2.13908
   A46        1.90780   0.00001   0.00025   0.00134   0.00085   1.90865
   A47        2.18338   0.00000   0.00018   0.00088   0.00063   2.18401
   A48        2.19171   0.00000  -0.00039  -0.00121  -0.00119   2.19052
   A49        1.92082   0.00021  -0.00006   0.00056   0.00018   1.92100
   A50        2.15880   0.00001   0.00026  -0.00400  -0.00211   2.15669
   A51        2.20344  -0.00023  -0.00019   0.00322   0.00177   2.20522
   A52        1.84707  -0.00018   0.00004  -0.00323  -0.00192   1.84515
   A53        2.16299  -0.00020  -0.00396   0.00891   0.00122   2.16421
   A54        2.26211   0.00040   0.00436  -0.00423   0.00200   2.26410
   A55        1.94636  -0.00004  -0.00023  -0.00173  -0.00127   1.94509
   A56        1.94648  -0.00006  -0.00048  -0.00044  -0.00075   1.94573
   A57        1.91867  -0.00012   0.00005   0.00153   0.00098   1.91964
   A58        1.89703   0.00008   0.00072  -0.00030   0.00054   1.89756
   A59        1.87579   0.00007   0.00000   0.00046   0.00028   1.87607
   A60        1.87682   0.00007  -0.00004   0.00058   0.00031   1.87713
   A61        1.97523  -0.00063  -0.00157  -0.00426  -0.00411   1.97112
   A62        1.90968   0.00014  -0.00045   0.00039  -0.00021   1.90947
   A63        1.90811   0.00014  -0.00007   0.00035   0.00013   1.90823
   A64        1.90598   0.00023   0.00105   0.00222   0.00238   1.90837
   A65        1.90503   0.00025   0.00145   0.00146   0.00232   1.90734
   A66        1.85601  -0.00010  -0.00034   0.00011  -0.00027   1.85574
   A67        2.31496  -0.00136  -0.00532  -0.00669  -0.00932   2.30565
   A68        2.14393   0.00135   0.00559   0.00690   0.00973   2.15366
   A69        1.82427   0.00002  -0.00027  -0.00019  -0.00039   1.82388
   A70        1.92286   0.00010   0.00044   0.00311   0.00230   1.92516
   A71        2.22292   0.00002  -0.00001   0.00072   0.00043   2.22335
   A72        2.13727  -0.00012  -0.00041  -0.00378  -0.00268   2.13460
   A73        1.90858  -0.00004   0.00040   0.00062   0.00076   1.90934
   A74        2.18490   0.00005   0.00040  -0.00086  -0.00012   2.18478
   A75        2.18970  -0.00001  -0.00079   0.00025  -0.00064   2.18906
   A76        1.92356  -0.00002  -0.00077  -0.00042  -0.00103   1.92253
   A77        2.15488   0.00001   0.00006  -0.00182  -0.00105   2.15384
   A78        2.20474   0.00000   0.00072   0.00226   0.00206   2.20680
   A79        1.84551  -0.00006   0.00021  -0.00308  -0.00164   1.84387
   A80        1.99616   0.00102  -0.00163   0.03779   0.02106   2.01722
   A81        2.44034  -0.00095   0.00124  -0.03367  -0.01899   2.42135
   A82        1.89291  -0.00022  -0.00271  -0.01946  -0.01298   1.87993
   A83        2.19064   0.00128   0.01447  -0.03014  -0.00222   2.18843
   A84        2.19745  -0.00103  -0.01458   0.03912   0.01029   2.20774
   A85        1.79771   0.00032   0.00372  -0.00754  -0.00124   1.79647
   A86        1.82380   0.00025  -0.00675   0.04868   0.02237   1.84616
   A87        1.89257   0.00029  -0.00106   0.00810   0.00394   1.89652
   A88        1.80517   0.00056  -0.00661   0.05620   0.02692   1.83209
   A89        1.86524  -0.00026   0.00112  -0.01793  -0.00952   1.85572
   A90        2.23429  -0.00091   0.00904  -0.07574  -0.03639   2.19791
    D1        3.12610  -0.00001  -0.00067  -0.01003  -0.00668   3.11942
    D2        1.01574   0.00004  -0.00002  -0.00368  -0.00218   1.01356
    D3       -1.01297   0.00002  -0.00100  -0.00543  -0.00424  -1.01721
    D4        1.03944  -0.00005  -0.00083  -0.01215  -0.00813   1.03131
    D5       -1.07093   0.00000  -0.00017  -0.00579  -0.00363  -1.07456
    D6       -3.09964  -0.00002  -0.00115  -0.00755  -0.00569  -3.10532
    D7       -1.07483  -0.00004  -0.00044  -0.00952  -0.00619  -1.08102
    D8        3.09799   0.00001   0.00021  -0.00316  -0.00170   3.09629
    D9        1.06928  -0.00001  -0.00077  -0.00492  -0.00375   1.06553
   D10       -1.93319  -0.00010   0.01878  -0.07776  -0.02780  -1.96100
   D11        1.16613  -0.00004   0.00705  -0.06830  -0.03390   1.13222
   D12        0.18842  -0.00012   0.01760  -0.08261  -0.03193   0.15649
   D13       -2.99545  -0.00007   0.00587  -0.07315  -0.03802  -3.03347
   D14        2.20884   0.00000   0.01989  -0.08122  -0.02881   2.18002
   D15       -0.97503   0.00005   0.00815  -0.07176  -0.03491  -1.00994
   D16        3.10003  -0.00009  -0.01029  -0.00670  -0.01435   3.08568
   D17       -0.05046  -0.00017  -0.01092   0.00638  -0.00708  -0.05754
   D18       -0.00496  -0.00014  -0.00009  -0.01499  -0.00912  -0.01409
   D19        3.12773  -0.00021  -0.00072  -0.00192  -0.00185   3.12588
   D20       -3.10915   0.00020   0.00972   0.01374   0.01804  -3.09111
   D21        0.04681   0.00006   0.00892  -0.01263   0.00136   0.04817
   D22        0.00016   0.00024   0.00074   0.02077   0.01324   0.01341
   D23       -3.12706   0.00010  -0.00006  -0.00559  -0.00343  -3.13049
   D24        0.00793  -0.00002  -0.00059   0.00380   0.00173   0.00966
   D25       -2.94861  -0.00026   0.00085  -0.02243  -0.01248  -2.96109
   D26       -3.12525   0.00005   0.00002  -0.00855  -0.00514  -3.13039
   D27        0.20139  -0.00019   0.00146  -0.03478  -0.01935   0.18205
   D28        0.00491  -0.00027  -0.00116  -0.01952  -0.01287  -0.00797
   D29       -3.11641  -0.00010  -0.00054  -0.02078  -0.01305  -3.12946
   D30        3.13203  -0.00012  -0.00034   0.00707   0.00392   3.13595
   D31        0.01071   0.00004   0.00028   0.00581   0.00375   0.01446
   D32       -0.00774   0.00017   0.00105   0.00962   0.00680  -0.00093
   D33        2.94627   0.00034  -0.00393   0.04796   0.02473   2.97100
   D34        3.11293   0.00001   0.00041   0.01085   0.00694   3.11987
   D35       -0.21625   0.00017  -0.00457   0.04919   0.02487  -0.19138
   D36        1.32782  -0.00073   0.03703  -0.22627  -0.09876   1.22906
   D37       -3.07371   0.00007   0.02890  -0.15216  -0.06239  -3.13610
   D38       -0.64462  -0.00070   0.03447  -0.20582  -0.08902  -0.73364
   D39       -1.58987  -0.00094   0.04096  -0.26444  -0.11774  -1.70761
   D40        0.29178  -0.00014   0.03283  -0.19033  -0.08137   0.21042
   D41        2.72088  -0.00091   0.03840  -0.24399  -0.10800   2.61288
   D42       -1.04019   0.00003   0.00092   0.00529   0.00412  -1.03608
   D43        1.07004  -0.00003  -0.00031   0.00220   0.00099   1.07103
   D44        3.09736   0.00004   0.00063   0.00255   0.00216   3.09952
   D45       -3.12676   0.00001   0.00071   0.00443   0.00335  -3.12340
   D46       -1.01652  -0.00005  -0.00052   0.00133   0.00023  -1.01630
   D47        1.01079   0.00002   0.00042   0.00169   0.00140   1.01219
   D48        1.07197   0.00003   0.00057   0.00161   0.00159   1.07356
   D49       -3.10098  -0.00004  -0.00066  -0.00148  -0.00154  -3.10252
   D50       -1.07366   0.00003   0.00028  -0.00113  -0.00037  -1.07403
   D51        1.76740   0.00011  -0.00520   0.01156   0.00165   1.76905
   D52       -1.32500   0.00003   0.00640  -0.00720   0.00202  -1.32298
   D53       -0.35254   0.00016  -0.00346   0.01560   0.00586  -0.34667
   D54        2.83825   0.00008   0.00813  -0.00316   0.00624   2.84449
   D55       -2.37261   0.00001  -0.00553   0.01522   0.00357  -2.36904
   D56        0.81818  -0.00007   0.00607  -0.00354   0.00394   0.82212
   D57       -3.10215   0.00031   0.01088   0.00594   0.01448  -3.08768
   D58        0.02078   0.00026   0.01426   0.01725   0.02462   0.04541
   D59       -0.00297   0.00038   0.00085   0.02219   0.01419   0.01123
   D60        3.11997   0.00033   0.00423   0.03349   0.02434  -3.13887
   D61        3.11277  -0.00055  -0.01047  -0.02418  -0.02501   3.08775
   D62       -0.05381  -0.00009  -0.00833   0.01814   0.00256  -0.05125
   D63        0.00895  -0.00061  -0.00152  -0.03844  -0.02462  -0.01567
   D64        3.12555  -0.00016   0.00061   0.00388   0.00295   3.12850
   D65       -0.00406  -0.00001   0.00012   0.00204   0.00130  -0.00276
   D66        2.99186   0.00013   0.00368   0.01092   0.01023   3.00209
   D67       -3.12798   0.00003  -0.00308  -0.00874  -0.00833  -3.13631
   D68       -0.13207   0.00018   0.00048   0.00014   0.00061  -0.13146
   D69       -0.01206   0.00064   0.00168   0.04195   0.02685   0.01479
   D70        3.11352   0.00033   0.00204   0.02808   0.01896   3.13248
   D71       -3.12851   0.00018  -0.00047  -0.00066  -0.00088  -3.12940
   D72       -0.00294  -0.00012  -0.00011  -0.01453  -0.00878  -0.01171
   D73        0.00976  -0.00038  -0.00109  -0.02676  -0.01711  -0.00735
   D74       -2.97484  -0.00046  -0.00408  -0.03784  -0.02663  -3.00147
   D75       -3.11531  -0.00007  -0.00147  -0.01237  -0.00890  -3.12421
   D76        0.18327  -0.00015  -0.00446  -0.02345  -0.01842   0.16485
   D77       -0.84755   0.00061  -0.03984   0.22434   0.09482  -0.75273
   D78       -2.74327   0.00005  -0.03160   0.15613   0.06200  -2.68127
   D79        1.14482   0.00096  -0.03892   0.22311   0.09500   1.23982
   D80        2.11176   0.00071  -0.03595   0.23597   0.10566   2.21742
   D81        0.21603   0.00016  -0.02771   0.16777   0.07284   0.28888
   D82       -2.17906   0.00107  -0.03503   0.23474   0.10584  -2.07322
   D83       -1.05933  -0.00003  -0.00053  -0.00246  -0.00200  -1.06133
   D84        3.09415   0.00000  -0.00050  -0.00268  -0.00210   3.09205
   D85        1.06801  -0.00003   0.00021  -0.00323  -0.00173   1.06628
   D86        1.06514   0.00001  -0.00010  -0.00438  -0.00273   1.06241
   D87       -1.06456   0.00004  -0.00007  -0.00460  -0.00283  -1.06740
   D88       -3.09070   0.00001   0.00063  -0.00515  -0.00246  -3.09316
   D89       -3.13801  -0.00002  -0.00042  -0.00293  -0.00218  -3.14019
   D90        1.01547   0.00002  -0.00038  -0.00315  -0.00228   1.01319
   D91       -1.01067  -0.00002   0.00032  -0.00371  -0.00191  -1.01258
   D92        0.04686  -0.00007  -0.00173  -0.01013  -0.00780   0.03906
   D93       -3.10228   0.00001  -0.00021  -0.00571  -0.00365  -3.10593
   D94        2.17864  -0.00015  -0.00261  -0.01092  -0.00915   2.16949
   D95       -0.97050  -0.00007  -0.00109  -0.00650  -0.00500  -0.97550
   D96       -2.08221   0.00000  -0.00161  -0.00874  -0.00685  -2.08905
   D97        1.05184   0.00008  -0.00009  -0.00432  -0.00270   1.04914
   D98        3.13702  -0.00001   0.00149  -0.00106   0.00087   3.13789
   D99        0.01322  -0.00004  -0.00011  -0.00477  -0.00293   0.01029
   D100       0.00198  -0.00008   0.00019  -0.00493  -0.00275  -0.00077
   D101      -3.12182  -0.00011  -0.00142  -0.00863  -0.00655  -3.12837
   D102      -3.13910   0.00012  -0.00113   0.00674   0.00293  -3.13617
   D103       0.00536  -0.00002  -0.00128   0.00312   0.00061   0.00598
   D104      -0.00324   0.00017   0.00003   0.01006   0.00606   0.00282
   D105       3.14122   0.00004  -0.00012   0.00644   0.00374  -3.13822
   D106      -0.00001  -0.00004  -0.00033  -0.00196  -0.00153  -0.00153
   D107       3.10000   0.00001  -0.00289   0.01533   0.00646   3.10646
   D108       3.12482  -0.00001   0.00118   0.00158   0.00208   3.12691
   D109      -0.05835   0.00003  -0.00138   0.01887   0.01007  -0.04829
   D110       0.00343  -0.00021  -0.00024  -0.01192  -0.00739  -0.00397
   D111      -3.13990  -0.00010  -0.00018   0.00044   0.00011  -3.13979
   D112      -3.14105  -0.00007  -0.00009  -0.00829  -0.00507   3.13707
   D113      -0.00119   0.00004  -0.00003   0.00407   0.00243   0.00124
   D114      -0.00208   0.00015   0.00034   0.00842   0.00541   0.00333
   D115      -3.08495  -0.00001   0.00415  -0.01936  -0.00736  -3.09231
   D116       3.14131   0.00003   0.00028  -0.00437  -0.00237   3.13894
   D117       0.05844  -0.00012   0.00408  -0.03216  -0.01514   0.04330
   D118      -1.00277  -0.00043   0.00400  -0.04573  -0.02348  -1.02624
   D119       0.87338   0.00020   0.00386  -0.01829  -0.00706   0.86632
   D120       3.04504  -0.00033   0.00550  -0.04548  -0.02181   3.02323
   D121       2.07677  -0.00030   0.00004  -0.01749  -0.01048   2.06628
   D122      -2.33027   0.00033  -0.00009   0.00996   0.00594  -2.32433
   D123      -0.15861  -0.00020   0.00155  -0.01723  -0.00882  -0.16743
   D124      -1.74830   0.00078   0.01963  -0.04778  -0.00924  -1.75754
   D125       2.60769   0.00041   0.01532  -0.03438  -0.00511   2.60258
   D126       0.46040   0.00063   0.01631  -0.03472  -0.00464   0.45575
   D127       1.47256   0.00025  -0.03061   0.14294   0.05504   1.52760
   D128      -0.45463  -0.00012  -0.03492   0.15635   0.05917  -0.39546
   D129      -2.60193   0.00010  -0.03394   0.15601   0.05964  -2.54229
         Item               Value     Threshold  Converged?
 Maximum Force            0.001582     0.000450     NO 
 RMS     Force            0.000332     0.000300     NO 
 Maximum Displacement     0.388321     0.001800     NO 
 RMS     Displacement     0.096704     0.001200     NO 
 Predicted change in Energy=-6.995254D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384218   -2.648141    3.075851
      2          6           0       -3.151072   -3.257896    1.666719
      3          6           0       -1.899712   -2.742467    1.014013
      4          6           0       -1.693769   -1.934767   -0.093053
      5          7           0       -0.614836   -2.990370    1.515307
      6          6           0        0.305131   -2.339493    0.743345
      7          7           0       -0.314286   -1.676117   -0.257960
      8          6           0       -2.046025    4.208508    2.700645
      9          6           0       -2.207921    4.345153    1.161955
     10          6           0       -1.151306    3.599722    0.396193
     11          6           0       -1.173868    2.380406   -0.260459
     12          7           0        0.169314    4.049603    0.260629
     13          6           0        0.895982    3.120239   -0.430310
     14          7           0        0.107341    2.078505   -0.776058
     15          6           0        5.226620    0.279535    2.435483
     16          6           0        5.909508   -0.084963    1.099712
     17          6           0        4.935229   -0.211451   -0.042453
     18          6           0        3.566191   -0.023811   -0.119407
     19          7           0        5.313941   -0.575700   -1.344672
     20          6           0        4.209354   -0.595897   -2.149843
     21          7           0        3.110000   -0.265717   -1.439552
     22          1           0       -4.316183   -3.034822    3.501196
     23          1           0       -3.460507   -1.555088    3.026486
     24          1           0       -2.574473   -2.902773    3.772478
     25          1           0       -4.002060   -3.019009    1.018757
     26          1           0       -3.115596   -4.353819    1.739245
     27          1           0       -2.444721   -1.539542   -0.760138
     28          1           0       -0.405424   -3.562587    2.326286
     29          1           0        1.369455   -2.382852    0.918918
     30          1           0       -2.096494    3.157965    3.010454
     31          1           0       -2.848036    4.752261    3.210891
     32          1           0       -1.090678    4.621232    3.049078
     33          1           0       -3.189081    3.957970    0.865153
     34          1           0       -2.197255    5.407036    0.880471
     35          1           0       -2.018867    1.718941   -0.379660
     36          1           0        0.527173    4.927481    0.622290
     37          1           0        1.941239    3.238913   -0.671471
     38          1           0        4.709068    1.245072    2.371149
     39          1           0        4.503809   -0.487950    2.739843
     40          1           0        5.975990    0.360260    3.228884
     41          1           0        6.458624   -1.030147    1.216230
     42          1           0        6.659898    0.680158    0.853830
     43          1           0        2.899888    0.275705    0.675436
     44          1           0        6.261020   -0.790600   -1.639702
     45          1           0        4.242923   -0.849332   -3.198462
     46          8           0       -0.431391   -0.165172   -3.874555
     47          1           0       -0.107863   -0.633824   -4.673562
     48          1           0       -1.235663    0.337814   -4.128372
     49         20           0        0.704656   -0.063357   -1.775252
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553001   0.000000
     3  C    2.542407   1.502529   0.000000
     4  C    3.661758   2.640302   1.385780   0.000000
     5  N    3.197170   2.554796   1.401306   2.205723   0.000000
     6  C    4.375745   3.693429   2.257650   2.204306   1.365982
     7  N    4.635042   3.775416   2.295342   1.413177   2.227570
     8  C    6.996082   7.618223   7.154173   6.757859   7.434861
     9  C    7.345258   7.677934   7.095860   6.424702   7.514830
    10  C    7.155574   7.255358   6.416009   5.582490   6.705932
    11  C    6.426732   6.278040   5.328691   4.349602   5.684284
    12  N    8.087820   8.148717   7.140075   6.277647   7.193770
    13  C    7.992965   7.839437   6.653818   5.689784   6.588440
    14  N    7.026333   6.712792   5.520361   4.451612   5.609401
    15  C    9.117449   9.126342   7.870049   7.693401   6.757337
    16  C    9.841156   9.616813   8.249460   7.915446   7.154102
    17  C    9.212734   8.808538   7.364685   6.849525   6.399393
    18  C    8.087333   7.666235   6.209012   5.596394   5.380869
    19  N    9.974668   9.376518   7.892723   7.247180   7.011456
    20  C    9.443618   8.707941   7.206832   6.392951   6.514571
    21  N    8.260731   7.602833   6.103400   5.260703   5.479903
    22  H    1.094988   2.184617   3.480069   4.583208   4.200678
    23  H    1.096823   2.200970   2.809982   3.605141   3.527256
    24  H    1.098096   2.211968   2.844315   4.081054   2.990429
    25  H    2.179658   1.095949   2.120464   2.782069   3.423546
    26  H    2.183578   1.098893   2.144946   3.351227   2.857086
    27  H    4.102007   3.056355   2.211713   1.079414   3.260526
    28  H    3.204883   2.840149   2.151175   3.187919   1.014383
    29  H    5.226867   4.664768   3.290261   3.257024   2.159206
    30  H    5.947552   6.639355   6.232143   5.977447   6.498677
    31  H    7.421028   8.163266   7.867435   7.547497   8.234714
    32  H    7.622652   8.260557   7.682454   7.295055   7.779162
    33  H    6.968928   7.260349   6.824990   6.154548   7.438337
    34  H    8.432937   8.752656   8.156026   7.423161   8.568750
    35  H    5.733771   5.498950   4.675541   3.679322   5.266859
    36  H    8.871808   9.034418   8.054273   7.248086   8.049473
    37  H    8.778401   8.579469   7.305523   6.349396   7.079512
    38  H    9.008606   9.085964   7.836981   7.561746   6.856777
    39  H    8.185371   8.211053   7.004743   6.966244   5.827703
    40  H    9.832974   9.941562   8.749814   8.667619   7.589602
    41  H   10.146804   9.874819   8.534326   8.306267   7.346139
    42  H   10.811994  10.603027   9.219921   8.804441   8.175089
    43  H    7.334907   7.076941   5.679803   5.155430   4.870926
    44  H   10.895757  10.276548   8.800542   8.184126   7.878482
    45  H   10.038725   9.172913   7.685107   6.787198   7.099401
    46  O    7.949369   6.904153   5.718087   4.361746   6.088186
    47  H    8.651322   7.506399   6.324998   5.018826   6.641718
    48  H    8.089069   7.083855   6.031021   4.653847   6.581288
    49  Ca   6.850780   6.076090   4.662656   3.476264   4.597416
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351428   0.000000
     8  C    7.227397   6.810365   0.000000
     9  C    7.153681   6.469753   1.553205   0.000000
    10  C    6.125030   5.381728   2.545907   1.502829   0.000000
    11  C    5.047029   4.146597   3.587582   2.636808   1.385075
    12  N    6.408745   5.769460   3.299493   2.559489   1.401716
    13  C    5.615625   4.949695   4.431999   3.697288   2.259292
    14  N    4.676153   3.813578   4.611004   3.775450   2.296185
    15  C    5.826121   6.463810   8.270338   8.568752   7.473974
    16  C    6.051359   6.565870   9.180815   9.247834   7.995432
    17  C    5.155953   5.454273   8.706235   8.557910   7.194676
    18  C    4.091605   4.219883   7.573782   7.353237   5.970813
    19  N    5.706046   5.836849   9.665522   9.331472   7.890765
    20  C    5.162714   5.020898   9.259552   8.750051   7.267888
    21  N    4.114958   3.887303   7.984016   7.503882   6.039066
    22  H    5.426395   5.656192   7.632845   8.023767   7.979640
    23  H    4.473037   4.549829   5.943566   6.313342   6.230804
    24  H    4.217232   4.780958   7.210991   7.712432   7.463721
    25  H    4.369152   4.127111   7.674100   7.580918   7.233393
    26  H    4.092762   4.359617   8.682264   8.765229   8.301869
    27  H    3.234512   2.193078   6.721314   6.195172   5.424210
    28  H    2.122863   3.200844   7.951203   8.193717   7.455217
    29  H    1.079579   2.172441   7.634532   7.623826   6.512961
    30  H    6.413239   6.101406   1.096435   2.199722   2.814763
    31  H    8.143968   7.731549   1.095098   2.184862   3.482781
    32  H    7.464341   7.155131   1.097467   2.210358   2.843407
    33  H    7.202943   6.424077   2.176782   1.095755   2.121507
    34  H    8.141833   7.417051   2.184575   1.098609   2.143576
    35  H    4.809677   3.800898   3.960676   3.051116   2.211774
    36  H    7.271373   6.714938   3.384942   2.847997   2.152059
    37  H    5.983074   5.423643   5.311267   4.669127   3.291493
    38  H    5.907073   6.378060   7.383888   7.675766   6.617312
    39  H    5.004310   5.797638   8.059688   8.419972   7.360848
    40  H    6.754644   7.474790   8.912955   9.334235   8.325659
    41  H    6.309000   6.961524  10.098319  10.198323   8.945345
    42  H    7.036587   7.444954   9.573561   9.600278   8.351538
    43  H    3.684649   3.874501   6.635545   6.548803   5.247784
    44  H    6.599288   6.777020  10.622461  10.293114   8.852253
    45  H    5.767550   5.486190   9.996603   9.359984   7.862146
    46  O    5.157047   3.921279   8.060358   6.990388   5.738640
    47  H    5.694097   4.541643   9.032362   7.953220   6.686860
    48  H    5.768505   4.459254   7.891415   6.707579   5.578427
    49  Ca   3.418149   2.437500   6.771169   6.045267   4.645203
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204969   0.000000
    13  C    2.204650   1.367173   0.000000
    14  N    1.413677   2.227956   1.351557   0.000000
    15  C    7.255894   6.672312   5.919188   6.305339   0.000000
    16  C    7.622488   7.123799   6.144080   6.470258   1.543852
    17  C    6.639753   6.400187   5.250344   5.393568   2.542861
    18  C    5.316795   5.317509   4.136632   4.100556   3.062108
    19  N    7.211501   7.101944   5.832185   5.871695   3.876677
    20  C    6.434845   6.611579   5.267342   5.085884   4.777701
    21  N    5.171437   5.491834   4.169550   3.866725   4.448963
    22  H    7.304032   8.989440   8.972635   8.000536  10.158040
    23  H    5.614342   7.227595   7.265475   6.355461   8.898388
    24  H    6.792514   8.258146   8.123063   7.259093   8.530632
    25  H    6.228061   8.242596   7.986299   6.789196   9.902325
    26  H    7.288272   9.143000   8.755643   7.621605   9.567930
    27  H    4.150993   6.254094   5.743052   4.427588   8.507086
    28  H    6.526937   7.908394   7.345246   6.458280   6.818632
    29  H    5.527029   6.576485   5.685825   4.936555   4.926053
    30  H    3.486361   3.672934   4.560175   4.512183   7.889483
    31  H    4.525351   4.278104   5.471701   5.637285   9.263185
    32  H    3.997657   3.112843   4.278545   4.746828   7.689934
    33  H    2.795853   3.413600   4.366664   4.134291   9.317770
    34  H    3.392570   2.797762   4.063951   4.374285   9.155503
    35  H    1.079707   3.260382   3.234586   2.192528   7.905314
    36  H    3.187535   1.014658   2.123702   3.201296   6.853894
    37  H    3.257278   2.160034   1.079261   2.172710   5.404147
    38  H    6.543950   5.738384   5.089602   5.636968   1.097388
    39  H    7.033157   6.747128   6.007105   6.186855   1.097326
    40  H    8.208347   7.492614   6.842051   7.309785   1.094329
    41  H    8.489253   8.140790   7.133007   7.346545   2.172483
    42  H    8.093230   7.337079   6.389502   6.895499   2.171730
    43  H    4.679867   4.676580   3.650984   3.627015   2.917440
    44  H    8.199705   8.009227   6.748402   6.844371   4.338468
    45  H    6.957348   7.249770   5.884061   5.616343   5.829523
    46  O    4.482514   5.935059   4.941525   3.863289   8.486897
    47  H    5.449535   6.808638   5.753771   4.753270   8.934733
    48  H    4.374558   5.917320   5.095239   4.008950   9.211335
    49  Ca   3.434447   4.620373   3.461323   2.437775   6.188377
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506572   0.000000
    18  C    2.642182   1.383979   0.000000
    19  N    2.563306   1.404234   2.204651   0.000000
    20  C    3.702862   2.261810   2.205360   1.367048   0.000000
    21  N    3.783884   2.299194   1.417538   2.227655   1.349855
    22  H   10.910249  10.301334   9.181871  11.057532  10.515102
    23  H    9.678373   9.039477   7.849582   9.851760   9.302752
    24  H    9.330683   8.842654   7.819395   9.686463   9.296013
    25  H   10.337038   9.427814   8.218580   9.916826   9.129010
    26  H   10.004231   9.227646   8.176175   9.738677   9.105047
    27  H    8.681474   7.532766   6.232098   7.840122   6.862832
    28  H    7.312777   6.735251   5.854748   7.423514   7.080477
    29  H    5.091666   4.284153   3.386568   4.893732   4.547035
    30  H    8.846671   8.373669   7.210113   9.371336   8.971280
    31  H   10.224988   9.787844   8.662796  10.759098  10.351184
    32  H    8.657419   8.320093   7.300832   9.345175   9.074005
    33  H    9.959148   9.176722   7.903014   9.886297   9.195909
    34  H    9.794371   9.126418   7.981926   9.857101   9.287768
    35  H    8.264486   7.224927   5.856431   7.743817   6.876246
    36  H    7.370349   6.803048   5.856708   7.554275   7.193808
    37  H    5.471051   4.611361   3.686545   5.136106   4.694220
    38  H    2.196952   2.828089   3.019785   4.181914   4.906959
    39  H    2.197366   2.829089   3.044645   4.165006   4.899733
    40  H    2.176239   3.480184   4.143150   4.715055   5.741597
    41  H    1.099309   2.138990   3.341079   2.841661   4.071638
    42  H    1.099524   2.138404   3.318702   2.867435   4.081119
    43  H    3.060703   2.212532   1.079557   3.260886   3.233665
    44  H    2.850592   2.155073   3.187690   1.014980   2.123084
    45  H    4.672908   3.293414   3.258840   2.158354   1.079333
    46  O    8.059576   6.594525   5.486509   6.291080   4.969574
    47  H    8.357074   6.859908   5.883121   6.362456   5.000896
    48  H    8.863694   7.421343   6.265810   7.175013   5.868101
    49  Ca   5.946122   4.574087   3.306322   4.657618   3.564664
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.339547   0.000000
    23  H    8.048574   1.774018   0.000000
    24  H    8.150617   1.767650   1.777024   0.000000
    25  H    8.012821   2.502284   2.543092   3.103949   0.000000
    26  H    8.097863   2.507116   3.099814   2.555853   1.756884
    27  H    5.739265   4.888476   3.920534   4.734960   2.789013
    28  H    6.116297   4.117400   3.722078   2.689163   3.865346
    29  H    3.615818   6.278511   5.334376   4.895680   5.409976
    30  H    7.657137   6.596852   4.906492   6.127127   6.764100
    31  H    9.072206   7.929589   6.339699   7.680479   8.156583
    32  H    7.853393   8.320063   6.615401   7.702960   8.424466
    33  H    7.926514   7.557660   5.927803   7.476635   7.025863
    34  H    8.107379   9.089720   7.394076   8.806754   8.618275
    35  H    5.600671   6.552630   4.939577   6.237722   5.323231
    36  H    6.155607   9.754202   7.981570   8.992039   9.155208
    37  H    3.773379   9.794194   8.113951   8.823868   8.794388
    38  H    4.400108  10.052345   8.660966   8.498135   9.792605
    39  H    4.411285   9.211866   8.040602   7.549819   9.039812
    40  H    5.513623  10.841104   9.631043   9.168058  10.764088
    41  H    4.341752  11.195367  10.096621   9.572772  10.649905
    42  H    4.330826  11.886293  10.589587  10.326156  11.286646
    43  H    2.193276   8.427110   7.023808   7.047199   7.655711
    44  H    3.200701  11.972576  10.810451  10.574445  10.833468
    45  H    2.172069  11.086933   9.929296   9.964312   9.511687
    46  O    4.298930   8.816360   7.663667   8.400261   6.696161
    47  H    4.577004   9.502705   8.448650   9.086687   7.297696
    48  H    5.145755   8.892389   7.728196   8.643914   6.739002
    49  Ca   2.437073   7.866341   6.529206   7.042178   6.220574
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.823237   0.000000
    28  H    2.883695   4.216332   0.000000
    29  H    4.967226   4.251863   2.553948   0.000000
    30  H    7.686446   6.033673   6.963736   6.862068   0.000000
    31  H    9.228110   7.451075   8.711232   8.599430   1.773913
    32  H    9.293412   7.368766   8.244204   7.723149   1.776037
    33  H    8.357946   5.780855   8.151222   7.809556   2.536942
    34  H    9.841500   7.141973   9.260408   8.567686   3.099241
    35  H    6.524644   3.308146   6.149786   5.476471   3.683706
    36  H   10.032940   7.250217   8.709454   7.364672   3.964612
    37  H    9.435715   6.486767   7.794471   5.870308   5.465018
    38  H    9.642212   8.290702   7.019518   5.140411   7.098137
    39  H    8.602411   7.850974   5.807322   4.090306   7.545192
    40  H   10.348841   9.509465   7.544922   5.837874   8.546336
    41  H   10.148204   9.134280   7.400043   5.274263   9.692759
    42  H   11.031100   9.509261   8.371845   6.113514   9.352270
    43  H    7.664871   5.824161   5.327559   3.077245   6.222827
    44  H   10.584647   8.782055   8.237381   5.745365  10.347133
    45  H    9.529438   7.151671   7.713088   5.249888   9.736390
    46  O    7.500965   3.954995   7.070610   5.580191   7.824268
    47  H    8.000557   4.647162   7.593685   6.042962   8.796387
    48  H    7.744321   4.041199   7.587162   6.297920   7.723803
    49  Ca   6.734543   3.623279   5.504497   3.616706   6.412982
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769649   0.000000
    33  H    2.499940   3.100443   0.000000
    34  H    2.506612   2.558291   1.756060   0.000000
    35  H    4.772903   4.587055   2.816418   3.901512   0.000000
    36  H    4.257182   2.932667   3.848309   2.778334   4.216747
    37  H    6.348237   4.994579   5.403558   4.923049   4.251813
    38  H    8.373491   6.745006   8.485788   8.200083   7.283997
    39  H    9.040537   7.582721   9.080816   9.116599   7.559561
    40  H    9.856643   8.253848  10.125673   9.888726   8.876110
    41  H   11.136823   9.606737  10.866590  10.792326   9.053850
    42  H   10.608419   8.967865  10.380104  10.039583   8.827317
    43  H    7.714059   6.359434   7.118329   7.235569   5.233575
    44  H   11.714370  10.262556  10.868653  10.784451   8.743114
    45  H   11.078779   9.869455   9.739497   9.861832   7.331554
    46  O    8.956834   8.442809   6.860757   7.535121   4.276009
    47  H    9.933935   9.392588   7.826610   8.467870   5.255952
    48  H    8.715037   8.359694   6.469672   7.190979   4.071089
    49  Ca   7.789314   6.960083   6.189022   6.737889   3.541446
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554341   0.000000
    38  H    5.840110   4.570976   0.000000
    39  H    7.044469   5.665098   1.783657   0.000000
    40  H    7.572544   6.307030   1.767397   1.768032   0.000000
    41  H    8.427823   6.495773   3.093769   2.537061   2.493381
    42  H    7.463489   5.580279   2.535177   3.093581   2.492177
    43  H    5.222223   3.393194   2.662376   2.723510   3.998705
    44  H    8.407738   5.986231   4.758092   4.728615   5.010873
    45  H    7.859803   5.328900   5.968617   5.955009   6.765901
    46  O    6.861164   5.241842   8.211086   8.258974   9.580681
    47  H    7.705675   5.934108   8.738480   8.731974  10.022480
    48  H    6.836770   5.518990   8.854757   8.988649  10.302313
    49  Ca   5.539690   3.694923   5.911002   5.916073   7.280644
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759826   0.000000
    43  H    3.829140   3.785905   0.000000
    44  H    2.872764   2.922316   4.218303   0.000000
    45  H    4.942826   4.960058   4.251651   2.550667   0.000000
    46  O    8.610260   8.564962   5.656343   7.083368   4.772252
    47  H    8.829806   8.836356   6.203675   7.056314   4.599098
    48  H    9.467742   9.342345   6.339023   7.979164   5.682337
    49  Ca   6.556813   6.552083   3.307548   5.605394   3.893921
                   46         47         48         49
    46  O    0.000000
    47  H    0.981181   0.000000
    48  H    0.981973   1.585322   0.000000
    49  Ca   2.389151   3.063629   3.076192   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.611203   -2.966164   -1.894583
      2          6           0        4.040558   -3.530569   -0.565063
      3          6           0        2.679055   -2.983151   -0.242207
      4          6           0        2.230316   -2.140251    0.762053
      5          7           0        1.545554   -3.233326   -1.027222
      6          6           0        0.479985   -2.550215   -0.513580
      7          7           0        0.855607   -1.862993    0.587779
      8          6           0        3.338062    3.911697   -2.033566
      9          6           0        3.133044    4.093304   -0.504700
     10          6           0        1.912656    3.381992    0.008313
     11          6           0        1.758415    2.182978    0.684336
     12          7           0        0.605304    3.848908   -0.185665
     13          6           0       -0.279956    2.948201    0.337980
     14          7           0        0.386617    1.909623    0.889109
     15          6           0       -3.855513    0.065204   -3.395719
     16          6           0       -4.841507   -0.251812   -2.250820
     17          6           0       -4.167880   -0.353317   -0.907063
     18          6           0       -2.853098   -0.177075   -0.512497
     19          7           0       -4.850451   -0.674131    0.277441
     20          6           0       -3.968604   -0.680912    1.322008
     21          7           0       -2.726848   -0.383383    0.884253
     22          1           0        5.610753   -3.374825   -2.075951
     23          1           0        4.692049   -1.872932   -1.858148
     24          1           0        3.985403   -3.233719   -2.756327
     25          1           0        4.717686   -3.280637    0.259640
     26          1           0        4.004798   -4.627779   -0.614224
     27          1           0        2.808376   -1.732485    1.577349
     28          1           0        1.524642   -3.827750   -1.848924
     29          1           0       -0.513004   -2.588273   -0.935498
     30          1           0        3.442776    2.851795   -2.293973
     31          1           0        4.247189    4.431716   -2.353423
     32          1           0        2.499583    4.323164   -2.609830
     33          1           0        4.009263    3.705543    0.026863
     34          1           0        3.073898    5.163286   -0.262659
     35          1           0        2.539826    1.517047    1.018552
     36          1           0        0.358188    4.718939   -0.645568
     37          1           0       -1.350434    3.084537    0.320868
     38          1           0       -3.351733    1.027045   -3.236567
     39          1           0       -3.094220   -0.718317   -3.498930
     40          1           0       -4.394079    0.129301   -4.346190
     41          1           0       -5.363240   -1.194578   -2.468688
     42          1           0       -5.615774    0.527847   -2.210875
     43          1           0       -2.012481    0.091556   -1.134304
     44          1           0       -5.843953   -0.870544    0.344974
     45          1           0       -4.253952   -0.902094    2.339167
     46          8           0        0.137909   -0.244347    4.086539
     47          1           0       -0.373584   -0.685316    4.798324
     48          1           0        0.867503    0.258066    4.510267
     49         20           0       -0.466482   -0.194908    1.775628
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809840      0.1380437      0.1100944
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1888.1628472381 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12457 LenP2D=   48149.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.85D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983    0.003070    0.000690    0.004896 Ang=   0.67 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11615193     A.U. after   11 cycles
            NFock= 11  Conv=0.79D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12457 LenP2D=   48149.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000274229    0.000045013    0.000324078
      3        6          -0.000098888   -0.000693019   -0.000816079
      4        6           0.001285869    0.001318589    0.000456479
      5        7          -0.000345952    0.000194397    0.001589902
      6        6          -0.000311957   -0.000429366   -0.002348768
      7        7           0.000073928   -0.000574391    0.001339570
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000251249    0.000169702    0.000160804
     10        6          -0.000332011    0.000920856   -0.001206944
     11        6           0.000994831   -0.001242203   -0.000545056
     12        7           0.000504728   -0.000296094    0.002143779
     13        6          -0.001755952   -0.000039340   -0.002558463
     14        7           0.000522507    0.000942722    0.001598136
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000332962    0.000061180   -0.000066426
     17        6           0.001908540   -0.000727773   -0.000919820
     18        6          -0.002114838    0.000342040   -0.000723026
     19        7           0.000294799    0.000576469    0.001073488
     20        6          -0.001608993   -0.000199642    0.001098460
     21        7           0.001669860   -0.000030608   -0.000286549
     22        1          -0.000033029   -0.000063330   -0.000015728
     23        1          -0.000048050   -0.000307696   -0.000005320
     24        1          -0.000208690   -0.000121597   -0.000092797
     25        1           0.000298884   -0.000100005    0.000177468
     26        1           0.000100490    0.000084303    0.000134724
     27        1           0.000414276   -0.000029278   -0.000153687
     28        1          -0.000142435    0.000068347   -0.000223919
     29        1          -0.000283633    0.000098577   -0.000304491
     30        1          -0.000066907    0.000033892   -0.000040550
     31        1          -0.000052014    0.000121900   -0.000066067
     32        1          -0.000060016    0.000136526   -0.000079296
     33        1           0.000132576   -0.000035544   -0.000030132
     34        1           0.000041960    0.000029433    0.000200732
     35        1           0.000449834   -0.000057734    0.000313383
     36        1          -0.000167139   -0.000201594   -0.000063432
     37        1          -0.000173426   -0.000283172   -0.000125338
     38        1           0.000048473   -0.000042892    0.000026094
     39        1           0.000061398   -0.000004043   -0.000002811
     40        1           0.000202412   -0.000049430   -0.000078844
     41        1           0.000043928   -0.000172388   -0.000013079
     42        1           0.000050995    0.000038781   -0.000055157
     43        1           0.000097438   -0.000045627   -0.000068449
     44        1          -0.000089209    0.000157716    0.000034869
     45        1          -0.000159608    0.000136912    0.000218194
     46        8           0.001091747    0.002329398   -0.005584109
     47        1          -0.001407448   -0.000969250    0.001803866
     48        1           0.001596329   -0.001069797    0.002438705
     49       20          -0.001474745   -0.000212632    0.001499841
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005584109 RMS     0.000893908

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002485771 RMS     0.000431104
 Search for a local minimum.
 Step number  10 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -6.29D-04 DEPred=-7.00D-04 R= 8.99D-01
 TightC=F SS=  1.41D+00  RLast= 3.69D-01 DXNew= 1.9318D+00 1.1076D+00
 Trust test= 8.99D-01 RLast= 3.69D-01 DXMaxT set to 1.15D+00
 ITU=  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00228   0.00230   0.00230   0.00289   0.00744
     Eigenvalues ---    0.00773   0.00881   0.01379   0.01404   0.01455
     Eigenvalues ---    0.01836   0.01851   0.01873   0.01903   0.01923
     Eigenvalues ---    0.01925   0.02012   0.02124   0.02147   0.02268
     Eigenvalues ---    0.02281   0.02285   0.02498   0.02621   0.02828
     Eigenvalues ---    0.03061   0.03560   0.03865   0.03981   0.04029
     Eigenvalues ---    0.04260   0.05030   0.05187   0.05303   0.05327
     Eigenvalues ---    0.05331   0.05361   0.05406   0.05511   0.05530
     Eigenvalues ---    0.05535   0.05552   0.05775   0.06841   0.08272
     Eigenvalues ---    0.08376   0.09417   0.09438   0.09460   0.11340
     Eigenvalues ---    0.11615   0.11927   0.12753   0.12881   0.12920
     Eigenvalues ---    0.12985   0.14657   0.15680   0.15994   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16011   0.16072
     Eigenvalues ---    0.16142   0.17186   0.19848   0.20679   0.22049
     Eigenvalues ---    0.22507   0.22737   0.22930   0.23039   0.23302
     Eigenvalues ---    0.23563   0.23849   0.24130   0.24492   0.24843
     Eigenvalues ---    0.25165   0.27387   0.27430   0.28074   0.31906
     Eigenvalues ---    0.32029   0.32386   0.33710   0.33722   0.33776
     Eigenvalues ---    0.33790   0.33869   0.33907   0.34022   0.34024
     Eigenvalues ---    0.34090   0.34100   0.34113   0.34208   0.34239
     Eigenvalues ---    0.34314   0.34546   0.35715   0.36044   0.36232
     Eigenvalues ---    0.36323   0.36360   0.36402   0.39329   0.39827
     Eigenvalues ---    0.40304   0.42679   0.42855   0.43041   0.45172
     Eigenvalues ---    0.45339   0.45418   0.45569   0.45582   0.47491
     Eigenvalues ---    0.48964   0.49590   0.49748   0.52111   0.53309
     Eigenvalues ---    0.54338   0.54965   0.588401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.20963034D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43453    0.24084   -1.28996    0.91273   -0.29814
 Iteration  1 RMS(Cart)=  0.09802213 RMS(Int)=  0.00266228
 Iteration  2 RMS(Cart)=  0.00440748 RMS(Int)=  0.00066047
 New curvilinear step failed, DQL= 1.41D-04 SP=-5.89D-02.
 ITry= 1 IFail=1 DXMaxC= 3.64D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09506706 RMS(Int)=  0.00251865
 Iteration  2 RMS(Cart)=  0.00416715 RMS(Int)=  0.00064898
 New curvilinear step failed, DQL= 1.36D-04 SP=-5.90D-02.
 ITry= 2 IFail=1 DXMaxC= 3.58D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09212326 RMS(Int)=  0.00238123
 Iteration  2 RMS(Cart)=  0.00393782 RMS(Int)=  0.00063783
 New curvilinear step failed, DQL= 1.31D-04 SP=-5.88D-02.
 ITry= 3 IFail=1 DXMaxC= 3.51D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08919258 RMS(Int)=  0.00225005
 Iteration  2 RMS(Cart)=  0.00371940 RMS(Int)=  0.00062702
 New curvilinear step failed, DQL= 1.26D-04 SP=-5.83D-02.
 ITry= 4 IFail=1 DXMaxC= 3.45D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08627706 RMS(Int)=  0.00212509
 Iteration  2 RMS(Cart)=  0.00351171 RMS(Int)=  0.00061654
 New curvilinear step failed, DQL= 1.22D-04 SP=-5.76D-02.
 ITry= 5 IFail=1 DXMaxC= 3.39D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08337899 RMS(Int)=  0.00200635
 Iteration  2 RMS(Cart)=  0.00331460 RMS(Int)=  0.00060641
 New curvilinear step failed, DQL= 1.18D-04 SP=-5.68D-02.
 ITry= 6 IFail=1 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08050099 RMS(Int)=  0.00189379
 Iteration  2 RMS(Cart)=  0.00312785 RMS(Int)=  0.00059661
 New curvilinear step failed, DQL= 1.13D-04 SP=-5.59D-02.
 ITry= 7 IFail=1 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07764598 RMS(Int)=  0.00178737
 Iteration  2 RMS(Cart)=  0.00295124 RMS(Int)=  0.00058715
 New curvilinear step failed, DQL= 1.09D-04 SP=-5.49D-02.
 ITry= 8 IFail=1 DXMaxC= 3.20D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07481729 RMS(Int)=  0.00168703
 Iteration  2 RMS(Cart)=  0.00278449 RMS(Int)=  0.00057804
 New curvilinear step failed, DQL= 1.05D-04 SP=-5.39D-02.
 ITry= 9 IFail=1 DXMaxC= 3.14D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07201874 RMS(Int)=  0.00159267
 Iteration  2 RMS(Cart)=  0.00262731 RMS(Int)=  0.00056926
 New curvilinear step failed, DQL= 1.00D-04 SP=-5.31D-02.
 ITry=10 IFail=1 DXMaxC= 3.07D-01 DCOld= 1.00D+10 DXMaxT= 1.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01971626 RMS(Int)=  0.01969683 XScale=  5.00325199
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01971811 RMS(Int)=  0.01479337 XScale=  2.50222497
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01972879 RMS(Int)=  0.00991941 XScale=  1.66817190
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01976538 RMS(Int)=  0.00512258 XScale=  1.25092183
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01991004 RMS(Int)=  0.00115264 XScale=  1.00002963
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00159565 RMS(Int)=  0.00063431 XScale=  0.99881149
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00031913 RMS(Int)=  0.00099976 XScale=  0.99990486
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00031968 RMS(Int)=  0.00086076 XScale=  0.99978356
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00032047 RMS(Int)=  0.00074419 XScale=  0.99968621
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00032182 RMS(Int)=  0.00066303 XScale=  0.99965457
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00032533 RMS(Int)=  0.00063274 XScale=  0.99981633
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00003108 RMS(Int)=  0.00063263 XScale=  1.00007694
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000061 RMS(Int)=  0.00063263 XScale=  1.00007748
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00000062 RMS(Int)=  0.00063263 XScale=  1.00007790
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00000062 RMS(Int)=  0.00063263 XScale=  1.00007818
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00000062 RMS(Int)=  0.00063263 XScale=  1.00007823
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00000063 RMS(Int)=  0.00063263 XScale=  1.00007781
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000007 RMS(Int)=  0.00063263 XScale=  1.00007734
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004799 RMS(Int)=  0.00006864 XScale=  5.05403276
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004802 RMS(Int)=  0.00005216 XScale=  2.52729638
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004807 RMS(Int)=  0.00003604 XScale=  1.68505057
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004814 RMS(Int)=  0.00002108 XScale=  1.26391963
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004831 RMS(Int)=  0.00001259 XScale=  1.01120559
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000133 RMS(Int)=  0.00001258 XScale=  1.01120052
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00009   0.00001   0.00000   0.00001  -6.39524
    Y1       -5.00426  -0.00032   0.00001   0.00000   0.00000  -5.00426
    Z1        5.81252   0.00004   0.00000   0.00000   0.00000   5.81252
    X8       -3.86643  -0.00027   0.00001   0.00000   0.00001  -3.86641
    Y8        7.95293   0.00019  -0.00002   0.00000   0.00000   7.95293
    Z8        5.10348  -0.00013   0.00000   0.00000   0.00000   5.10348
   X15        9.87688   0.00046  -0.00002   0.00000  -0.00002   9.87685
   Y15        0.52824  -0.00006   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00025   0.00000   0.00000   0.00000   4.60240
    R1        2.93475  -0.00018  -0.00164   0.00114  -0.00021   2.93454
    R2        2.06923   0.00004  -0.00003  -0.00024  -0.00027   2.06895
    R3        2.07269  -0.00030  -0.00131   0.00087  -0.00044   2.07225
    R4        2.07510  -0.00018  -0.00110   0.00067  -0.00043   2.07468
    R5        2.83937   0.00032   0.00016  -0.00002  -0.00047   2.83890
    R6        2.07104  -0.00036  -0.00162   0.00097  -0.00065   2.07039
    R7        2.07661  -0.00007  -0.00142   0.00086  -0.00056   2.07604
    R8        2.61874   0.00038  -0.00055   0.00042  -0.00070   2.61804
    R9        2.64808  -0.00015  -0.00171   0.00114  -0.00046   2.64762
   R10        2.67052  -0.00136  -0.00065  -0.00032  -0.00147   2.66905
   R11        2.03980  -0.00020  -0.00103   0.00051  -0.00053   2.03927
   R12        2.58133   0.00076  -0.00083   0.00107   0.00020   2.58153
   R13        1.91691  -0.00025  -0.00038   0.00011  -0.00027   1.91664
   R14        2.55383  -0.00142   0.00040  -0.00058  -0.00032   2.55351
   R15        2.04011  -0.00033  -0.00030   0.00014  -0.00016   2.03995
   R16        4.60621  -0.00008  -0.00437   0.00000  -0.00518   4.60103
   R17        2.93513  -0.00006  -0.00057   0.00087   0.00042   2.93555
   R18        2.07196  -0.00004  -0.00036   0.00036   0.00001   2.07197
   R19        2.06944   0.00007  -0.00001  -0.00013  -0.00014   2.06930
   R20        2.07391  -0.00003  -0.00017   0.00008  -0.00009   2.07382
   R21        2.83993   0.00026  -0.00008  -0.00007  -0.00050   2.83943
   R22        2.07068  -0.00010  -0.00044   0.00027  -0.00017   2.07051
   R23        2.07607  -0.00002  -0.00044   0.00019  -0.00025   2.07582
   R24        2.61741   0.00066  -0.00105   0.00108  -0.00116   2.61625
   R25        2.64886  -0.00029  -0.00082   0.00052   0.00020   2.64906
   R26        2.67146  -0.00116   0.00039   0.00006  -0.00027   2.67119
   R27        2.04035  -0.00035  -0.00070   0.00024  -0.00046   2.03989
   R28        2.58358   0.00031  -0.00083   0.00077   0.00055   2.58413
   R29        1.91743  -0.00026  -0.00024   0.00009  -0.00015   1.91728
   R30        2.55407  -0.00159   0.00042  -0.00103  -0.00068   2.55339
   R31        2.03951  -0.00017  -0.00036   0.00029  -0.00007   2.03944
   R32        4.60673  -0.00008  -0.00301   0.00068  -0.00313   4.60359
   R33        2.91746  -0.00020  -0.00023   0.00124   0.00108   2.91853
   R34        2.07376  -0.00006   0.00008  -0.00039  -0.00031   2.07346
   R35        2.07364  -0.00004   0.00005  -0.00029  -0.00025   2.07340
   R36        2.06798   0.00008  -0.00015   0.00024   0.00009   2.06807
   R37        2.84701  -0.00059  -0.00074  -0.00005  -0.00086   2.84615
   R38        2.07739   0.00017  -0.00004   0.00023   0.00018   2.07758
   R39        2.07780   0.00007  -0.00007   0.00009   0.00002   2.07782
   R40        2.61534   0.00127  -0.00076   0.00103   0.00008   2.61542
   R41        2.65362  -0.00138   0.00071  -0.00154  -0.00078   2.65284
   R42        2.67876  -0.00108  -0.00048  -0.00046  -0.00107   2.67769
   R43        2.04007  -0.00012   0.00017  -0.00055  -0.00038   2.03969
   R44        2.58335   0.00031  -0.00131   0.00125   0.00004   2.58339
   R45        1.91803  -0.00013   0.00007  -0.00018  -0.00011   1.91792
   R46        2.55086  -0.00169   0.00202  -0.00138   0.00066   2.55152
   R47        2.03964  -0.00025  -0.00017   0.00020   0.00003   2.03967
   R48        4.60540  -0.00039  -0.00321  -0.00171  -0.00504   4.60036
   R49        1.85416  -0.00147   0.00030  -0.00079  -0.00049   1.85368
   R50        1.85566  -0.00249  -0.00353   0.00023  -0.00330   1.85237
   R51        4.51484   0.00056  -0.00935   0.00372  -0.00563   4.50921
    A1        1.91940  -0.00010   0.00180  -0.00231  -0.00051   1.91889
    A2        1.94001   0.00004  -0.00101   0.00198   0.00097   1.94098
    A3        1.95398  -0.00003  -0.00031   0.00105   0.00074   1.95472
    A4        1.88621   0.00002   0.00043  -0.00053  -0.00010   1.88611
    A5        1.87476  -0.00001  -0.00061  -0.00138  -0.00198   1.87278
    A6        1.88697   0.00009  -0.00029   0.00107   0.00078   1.88775
    A7        1.96547   0.00066  -0.00145   0.00117  -0.00186   1.96360
    A8        1.91167  -0.00016  -0.00030  -0.00008  -0.00024   1.91143
    A9        1.91403  -0.00025  -0.00001   0.00132   0.00205   1.91608
   A10        1.89133  -0.00023  -0.00059  -0.00143  -0.00155   1.88978
   A11        1.92186  -0.00019   0.00245  -0.00140   0.00153   1.92339
   A12        1.85612   0.00013   0.00000   0.00035   0.00013   1.85625
   A13        2.30601   0.00046  -0.00166   0.00027  -0.00203   2.30398
   A14        2.15023  -0.00012   0.00134   0.00048   0.00191   2.15214
   A15        1.82620  -0.00035   0.00052  -0.00067   0.00000   1.82620
   A16        1.92300   0.00038   0.00063  -0.00030   0.00018   1.92318
   A17        2.21897   0.00018   0.00020   0.00077   0.00105   2.22002
   A18        2.14121  -0.00056  -0.00086  -0.00047  -0.00124   2.13997
   A19        1.90823  -0.00051  -0.00079   0.00088  -0.00001   1.90822
   A20        2.18351   0.00016   0.00056  -0.00023   0.00042   2.18392
   A21        2.19145   0.00035   0.00013  -0.00063  -0.00041   2.19104
   A22        1.92189   0.00032   0.00133  -0.00155  -0.00058   1.92132
   A23        2.15666   0.00010  -0.00063   0.00099   0.00052   2.15718
   A24        2.20443  -0.00042  -0.00057   0.00066   0.00022   2.20465
   A25        1.84534   0.00017  -0.00166   0.00169   0.00045   1.84579
   A26        2.21655  -0.00074   0.01571  -0.00095   0.01356   2.23011
   A27        2.20730   0.00060  -0.01212   0.00033  -0.01139   2.19591
   A28        1.93844   0.00003  -0.00122   0.00173   0.00052   1.93896
   A29        1.91938  -0.00016   0.00112  -0.00158  -0.00046   1.91892
   A30        1.95214  -0.00010   0.00018  -0.00067  -0.00049   1.95165
   A31        1.88639   0.00008   0.00025   0.00028   0.00054   1.88693
   A32        1.88671   0.00012  -0.00027   0.00076   0.00049   1.88720
   A33        1.87849   0.00005  -0.00005  -0.00053  -0.00058   1.87791
   A34        1.96911   0.00008  -0.00132  -0.00112  -0.00333   1.96578
   A35        1.90772   0.00011  -0.00087   0.00173   0.00068   1.90840
   A36        1.91542  -0.00024   0.00067  -0.00062   0.00072   1.91614
   A37        1.89259  -0.00011   0.00003  -0.00005   0.00023   1.89282
   A38        1.91990   0.00010   0.00144  -0.00009   0.00160   1.92150
   A39        1.85545   0.00007   0.00014   0.00026   0.00029   1.85574
   A40        2.30067   0.00048  -0.00128   0.00052  -0.00249   2.29818
   A41        2.15614  -0.00018   0.00085   0.00005   0.00221   2.15836
   A42        1.82558  -0.00031   0.00047  -0.00052  -0.00013   1.82545
   A43        1.92426   0.00007   0.00039  -0.00026   0.00054   1.92479
   A44        2.21982   0.00010   0.00145   0.00010   0.00135   2.22116
   A45        2.13908  -0.00017  -0.00181   0.00014  -0.00187   2.13721
   A46        1.90865  -0.00040  -0.00042   0.00030  -0.00016   1.90849
   A47        2.18401   0.00012   0.00041  -0.00032   0.00016   2.18417
   A48        2.19052   0.00028  -0.00011   0.00004   0.00000   2.19053
   A49        1.92100   0.00042   0.00085  -0.00032  -0.00008   1.92091
   A50        2.15669   0.00011  -0.00083   0.00088   0.00031   2.15701
   A51        2.20522  -0.00052   0.00027  -0.00053  -0.00002   2.20520
   A52        1.84515   0.00024  -0.00124   0.00080  -0.00005   1.84510
   A53        2.16421  -0.00068   0.00299  -0.00405  -0.00423   2.15998
   A54        2.26410   0.00046  -0.00120   0.00440   0.00577   2.26988
   A55        1.94509   0.00009  -0.00032   0.00020  -0.00012   1.94497
   A56        1.94573   0.00002  -0.00007   0.00000  -0.00006   1.94567
   A57        1.91964  -0.00032  -0.00101   0.00050  -0.00051   1.91913
   A58        1.89756   0.00001   0.00048  -0.00012   0.00036   1.89792
   A59        1.87607   0.00010   0.00047  -0.00021   0.00026   1.87633
   A60        1.87713   0.00011   0.00051  -0.00040   0.00011   1.87724
   A61        1.97112  -0.00017  -0.00226   0.00042  -0.00206   1.96906
   A62        1.90947   0.00007   0.00046  -0.00058  -0.00007   1.90940
   A63        1.90823   0.00008   0.00029   0.00031   0.00068   1.90891
   A64        1.90837   0.00002   0.00084  -0.00027   0.00064   1.90900
   A65        1.90734   0.00003   0.00039   0.00067   0.00112   1.90847
   A66        1.85574  -0.00002   0.00044  -0.00060  -0.00020   1.85555
   A67        2.30565  -0.00006  -0.00276  -0.00114  -0.00421   2.30144
   A68        2.15366   0.00012   0.00181   0.00290   0.00501   2.15867
   A69        1.82388  -0.00006   0.00095  -0.00175  -0.00080   1.82308
   A70        1.92516  -0.00036   0.00021   0.00045   0.00073   1.92589
   A71        2.22335   0.00015   0.00106  -0.00112  -0.00011   2.22323
   A72        2.13460   0.00021  -0.00122   0.00070  -0.00057   2.13402
   A73        1.90934  -0.00027  -0.00120   0.00219   0.00095   1.91029
   A74        2.18478   0.00010   0.00046  -0.00130  -0.00082   2.18396
   A75        2.18906   0.00016   0.00074  -0.00089  -0.00013   2.18893
   A76        1.92253   0.00041   0.00112  -0.00189  -0.00084   1.92169
   A77        2.15384  -0.00004  -0.00102   0.00147   0.00050   2.15433
   A78        2.20680  -0.00037  -0.00011   0.00042   0.00035   2.20715
   A79        1.84387   0.00028  -0.00106   0.00099  -0.00004   1.84382
   A80        2.01722  -0.00041   0.01239   0.00378   0.01563   2.03285
   A81        2.42135   0.00013  -0.01102  -0.00466  -0.01528   2.40607
   A82        1.87993   0.00112  -0.00464   0.00558  -0.00116   1.87877
   A83        2.18843   0.00106  -0.00890   0.00740  -0.00359   2.18484
   A84        2.20774  -0.00207   0.01273  -0.01187  -0.00123   2.20652
   A85        1.79647   0.00021  -0.00294   0.00124  -0.00583   1.79064
   A86        1.84616  -0.00035   0.01615   0.00323   0.01983   1.86599
   A87        1.89652   0.00063   0.00321   0.00648   0.01115   1.90766
   A88        1.83209   0.00023   0.01844   0.00874   0.02778   1.85987
   A89        1.85572  -0.00016  -0.00574  -0.00356  -0.00830   1.84742
   A90        2.19791  -0.00045  -0.02551  -0.01365  -0.03972   2.15819
    D1        3.11942   0.00001  -0.00385  -0.01024  -0.01422   3.10520
    D2        1.01356  -0.00003  -0.00191  -0.00914  -0.01086   1.00269
    D3       -1.01721   0.00004  -0.00173  -0.01027  -0.01206  -1.02927
    D4        1.03131   0.00003  -0.00492  -0.00934  -0.01438   1.01693
    D5       -1.07456  -0.00001  -0.00297  -0.00824  -0.01102  -1.08558
    D6       -3.10532   0.00006  -0.00280  -0.00936  -0.01222  -3.11754
    D7       -1.08102  -0.00009  -0.00361  -0.01284  -0.01658  -1.09760
    D8        3.09629  -0.00013  -0.00167  -0.01174  -0.01322   3.08307
    D9        1.06553  -0.00005  -0.00149  -0.01286  -0.01441   1.05111
   D10       -1.96100   0.00008  -0.02250   0.00759  -0.01420  -1.97519
   D11        1.13222   0.00000  -0.02764   0.00978  -0.01755   1.11467
   D12        0.15649   0.00015  -0.02422   0.00725  -0.01676   0.13974
   D13       -3.03347   0.00007  -0.02936   0.00944  -0.02011  -3.05358
   D14        2.18002   0.00007  -0.02327   0.00609  -0.01665   2.16337
   D15       -1.00994  -0.00001  -0.02841   0.00828  -0.02000  -1.02994
   D16        3.08568   0.00018   0.00005   0.00317   0.00197   3.08765
   D17       -0.05754  -0.00006  -0.00089  -0.00049  -0.00151  -0.05905
   D18       -0.01409   0.00025   0.00445   0.00126   0.00481  -0.00927
   D19        3.12588   0.00001   0.00351  -0.00240   0.00133   3.12721
   D20       -3.09111  -0.00037  -0.00134  -0.00671  -0.00713  -3.09824
   D21        0.04817   0.00001  -0.00200  -0.00009  -0.00171   0.04646
   D22        0.01341  -0.00041  -0.00529  -0.00502  -0.00977   0.00364
   D23       -3.13049  -0.00003  -0.00596   0.00160  -0.00435  -3.13485
   D24        0.00966  -0.00001  -0.00200   0.00294   0.00184   0.01150
   D25       -2.96109  -0.00023  -0.01109  -0.00365  -0.01350  -2.97459
   D26       -3.13039   0.00021  -0.00115   0.00640   0.00513  -3.12526
   D27        0.18205   0.00000  -0.01024  -0.00018  -0.01021   0.17184
   D28       -0.00797   0.00041   0.00432   0.00719   0.01150   0.00353
   D29       -3.12946   0.00023  -0.00108   0.00239   0.00056  -3.12889
   D30        3.13595   0.00003   0.00497   0.00053   0.00606  -3.14118
   D31        0.01446  -0.00015  -0.00043  -0.00427  -0.00488   0.00958
   D32       -0.00093  -0.00024  -0.00144  -0.00613  -0.00810  -0.00903
   D33        2.97100  -0.00020   0.01166   0.00024   0.01001   2.98101
   D34        3.11987  -0.00005   0.00415  -0.00117   0.00321   3.12308
   D35       -0.19138   0.00000   0.01725   0.00521   0.02132  -0.17006
   D36        1.22906  -0.00038  -0.07715  -0.03600  -0.11390   1.11516
   D37       -3.13610  -0.00017  -0.05265  -0.02483  -0.07862   3.06846
   D38       -0.73364  -0.00054  -0.07061  -0.03508  -0.10615  -0.83979
   D39       -1.70761  -0.00056  -0.09024  -0.04398  -0.13396  -1.84157
   D40        0.21042  -0.00035  -0.06574  -0.03281  -0.09868   0.11174
   D41        2.61288  -0.00072  -0.08369  -0.04306  -0.12620   2.48668
   D42       -1.03608  -0.00003   0.00240  -0.00146   0.00112  -1.03496
   D43        1.07103  -0.00003   0.00092  -0.00106  -0.00030   1.07073
   D44        3.09952  -0.00003   0.00098  -0.00010   0.00085   3.10037
   D45       -3.12340  -0.00003   0.00213  -0.00190   0.00041  -3.12299
   D46       -1.01630  -0.00004   0.00064  -0.00149  -0.00100  -1.01730
   D47        1.01219  -0.00004   0.00070  -0.00053   0.00014   1.01234
   D48        1.07356   0.00008   0.00132   0.00026   0.00176   1.07532
   D49       -3.10252   0.00007  -0.00016   0.00067   0.00035  -3.10217
   D50       -1.07403   0.00007  -0.00010   0.00162   0.00150  -1.07253
   D51        1.76905  -0.00003  -0.00715   0.00712  -0.00088   1.76817
   D52       -1.32298   0.00029   0.00554   0.00553   0.01045  -1.31253
   D53       -0.34667  -0.00014  -0.00520   0.00570   0.00024  -0.34643
   D54        2.84449   0.00018   0.00749   0.00411   0.01157   2.85606
   D55       -2.36904  -0.00022  -0.00613   0.00546  -0.00112  -2.37016
   D56        0.82212   0.00011   0.00656   0.00387   0.01021   0.83233
   D57       -3.08768   0.00001   0.00239   0.00279   0.00589  -3.08179
   D58        0.04541  -0.00011   0.00783  -0.00066   0.00714   0.05255
   D59        0.01123  -0.00027  -0.00852   0.00417  -0.00379   0.00744
   D60       -3.13887  -0.00039  -0.00308   0.00071  -0.00254  -3.14141
   D61        3.08775   0.00037   0.00134   0.00041   0.00118   3.08894
   D62       -0.05125  -0.00012   0.00237  -0.00545  -0.00339  -0.05465
   D63       -0.01567   0.00060   0.01108  -0.00084   0.01001  -0.00567
   D64        3.12850   0.00011   0.01210  -0.00670   0.00543   3.13394
   D65       -0.00276  -0.00014   0.00287  -0.00597  -0.00375  -0.00651
   D66        3.00209   0.00008   0.00616   0.00256   0.00769   3.00978
   D67       -3.13631  -0.00003  -0.00233  -0.00270  -0.00495  -3.14126
   D68       -0.13146   0.00019   0.00096   0.00583   0.00649  -0.12497
   D69        0.01479  -0.00072  -0.00989  -0.00294  -0.01298   0.00182
   D70        3.13248  -0.00027   0.00063  -0.00148  -0.00046   3.13201
   D71       -3.12940  -0.00022  -0.01091   0.00295  -0.00838  -3.13778
   D72       -0.01171   0.00022  -0.00040   0.00440   0.00413  -0.00758
   D73       -0.00735   0.00052   0.00431   0.00535   0.01013   0.00278
   D74       -3.00147   0.00041   0.00045  -0.00290  -0.00117  -3.00265
   D75       -3.12421   0.00005  -0.00649   0.00383  -0.00282  -3.12702
   D76        0.16485  -0.00006  -0.01035  -0.00443  -0.01412   0.15073
   D77       -0.75273   0.00012   0.07622   0.03341   0.10964  -0.64309
   D78       -2.68127   0.00035   0.05351   0.02640   0.08033  -2.60094
   D79        1.23982   0.00085   0.07628   0.03977   0.11639   1.35621
   D80        2.21742   0.00034   0.08038   0.04354   0.12326   2.34068
   D81        0.28888   0.00057   0.05767   0.03653   0.09395   0.38283
   D82       -2.07322   0.00107   0.08044   0.04990   0.13001  -1.94321
   D83       -1.06133  -0.00005  -0.00119   0.00011  -0.00108  -1.06241
   D84        3.09205   0.00000  -0.00106   0.00059  -0.00045   3.09160
   D85        1.06628  -0.00007  -0.00201   0.00147  -0.00055   1.06573
   D86        1.06241   0.00004  -0.00085   0.00010  -0.00076   1.06166
   D87       -1.06740   0.00009  -0.00071   0.00058  -0.00012  -1.06752
   D88       -3.09316   0.00003  -0.00167   0.00146  -0.00023  -3.09339
   D89       -3.14019  -0.00002  -0.00091  -0.00007  -0.00099  -3.14118
   D90        1.01319   0.00003  -0.00078   0.00041  -0.00035   1.01283
   D91       -1.01258  -0.00003  -0.00173   0.00129  -0.00046  -1.01304
   D92        0.03906   0.00003  -0.00249  -0.00102  -0.00348   0.03558
   D93       -3.10593  -0.00002  -0.00489   0.00218  -0.00269  -3.10862
   D94        2.16949   0.00001  -0.00282  -0.00167  -0.00451   2.16498
   D95       -0.97550  -0.00004  -0.00522   0.00152  -0.00372  -0.97922
   D96       -2.08905   0.00002  -0.00162  -0.00218  -0.00376  -2.09281
   D97        1.04914  -0.00003  -0.00403   0.00102  -0.00297   1.04617
   D98        3.13789   0.00005  -0.00010   0.00373   0.00366   3.14155
   D99        0.01029   0.00002  -0.00241   0.00129  -0.00108   0.00921
   D100      -0.00077   0.00009   0.00196   0.00096   0.00297   0.00220
   D101      -3.12837   0.00006  -0.00035  -0.00148  -0.00177  -3.13014
   D102      -3.13617  -0.00014  -0.00213  -0.00183  -0.00402  -3.14019
   D103       0.00598  -0.00005   0.00118  -0.00360  -0.00242   0.00356
   D104       0.00282  -0.00018  -0.00399   0.00062  -0.00342  -0.00060
   D105      -3.13822  -0.00009  -0.00068  -0.00115  -0.00182  -3.14005
   D106      -0.00153   0.00003   0.00078  -0.00219  -0.00146  -0.00300
   D107       3.10646   0.00002   0.00604  -0.00011   0.00613   3.11258
   D108       3.12691   0.00006   0.00298   0.00009   0.00300   3.12990
   D109      -0.04829   0.00005   0.00824   0.00217   0.01058  -0.03770
   D110      -0.00397   0.00021   0.00473  -0.00206   0.00268  -0.00128
   D111      -3.13979   0.00004   0.00302  -0.00128   0.00183  -3.13797
   D112       3.13707   0.00012   0.00141  -0.00029   0.00108   3.13815
   D113       0.00124  -0.00005  -0.00031   0.00050   0.00023   0.00147
   D114       0.00333  -0.00014  -0.00334   0.00255  -0.00076   0.00257
   D115      -3.09231  -0.00012  -0.01161  -0.00062  -0.01201  -3.10432
   D116       3.13894   0.00003  -0.00158   0.00174   0.00012   3.13906
   D117       0.04330   0.00006  -0.00985  -0.00143  -0.01113   0.03218
   D118      -1.02624  -0.00005  -0.01519  -0.00602  -0.01994  -1.04619
   D119       0.86632   0.00014  -0.00614  -0.00005  -0.00728   0.85905
   D120       3.02323  -0.00021  -0.01546  -0.00709  -0.02258   3.00065
   D121       2.06628  -0.00006  -0.00673  -0.00271  -0.00822   2.05807
   D122      -2.32433   0.00013   0.00231   0.00326   0.00445  -2.31988
   D123      -0.16743  -0.00022  -0.00701  -0.00378  -0.01085  -0.17828
   D124      -1.75754   0.00120  -0.01516   0.01953   0.00276  -1.75478
   D125       2.60258   0.00076  -0.01054   0.01695   0.00852   2.61109
   D126       0.45575   0.00095  -0.01051   0.01894   0.00813   0.46388
   D127       1.52760  -0.00009   0.04765   0.00792   0.05382   1.58142
   D128      -0.39546  -0.00053   0.05227   0.00533   0.05957  -0.33589
   D129      -2.54229  -0.00034   0.05230   0.00733   0.05919  -2.48310
         Item               Value     Threshold  Converged?
 Maximum Force            0.002486     0.000450     NO 
 RMS     Force            0.000436     0.000300     NO 
 Maximum Displacement     0.364518     0.001800     NO 
 RMS     Displacement     0.098735     0.001200     NO 
 Predicted change in Energy=-3.501550D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384213   -2.648141    3.075851
      2          6           0       -3.248748   -3.169662    1.619439
      3          6           0       -1.990392   -2.691899    0.952260
      4          6           0       -1.774431   -1.832572   -0.112763
      5          7           0       -0.706530   -3.041571    1.390898
      6          6           0        0.223979   -2.408430    0.616634
      7          7           0       -0.389125   -1.647878   -0.316942
      8          6           0       -2.046017    4.208507    2.700644
      9          6           0       -2.297105    4.289537    1.169787
     10          6           0       -1.237435    3.583704    0.371918
     11          6           0       -1.222343    2.344638   -0.245512
     12          7           0        0.050000    4.097743    0.163643
     13          6           0        0.791304    3.190756   -0.541901
     14          7           0        0.048024    2.095437   -0.813089
     15          6           0        5.226606    0.279537    2.435484
     16          6           0        5.908217   -0.095873    1.101426
     17          6           0        4.932222   -0.217586   -0.039190
     18          6           0        3.564165   -0.020035   -0.109247
     19          7           0        5.300280   -0.586047   -1.342836
     20          6           0        4.190813   -0.603491   -2.141373
     21          7           0        3.097947   -0.263754   -1.424941
     22          1           0       -4.330276   -2.989624    3.508328
     23          1           0       -3.371807   -1.552080    3.107532
     24          1           0       -2.577409   -3.018284    3.721902
     25          1           0       -4.103676   -2.826114    1.026633
     26          1           0       -3.288580   -4.267513    1.612397
     27          1           0       -2.521691   -1.355023   -0.727646
     28          1           0       -0.503815   -3.669281    2.161333
     29          1           0        1.289154   -2.524441    0.747966
     30          1           0       -2.015525    3.166655    3.040923
     31          1           0       -2.851523    4.718989    3.238836
     32          1           0       -1.100923    4.688386    2.984976
     33          1           0       -3.266709    3.835724    0.936535
     34          1           0       -2.365617    5.341001    0.859336
     35          1           0       -2.033000    1.634373   -0.305501
     36          1           0        0.376744    5.002616    0.485848
     37          1           0        1.816268    3.357121   -0.836009
     38          1           0        4.718402    1.249569    2.367132
     39          1           0        4.496480   -0.480208    2.741328
     40          1           0        5.975999    0.355732    3.229377
     41          1           0        6.448619   -1.045669    1.222035
     42          1           0        6.665937    0.661263    0.853264
     43          1           0        2.904219    0.283847    0.688962
     44          1           0        6.244395   -0.806768   -1.642828
     45          1           0        4.216305   -0.860887   -3.189270
     46          8           0       -0.325388   -0.117264   -3.938495
     47          1           0        0.036795   -0.585105   -4.720900
     48          1           0       -1.084341    0.424276   -4.241107
     49         20           0        0.700766   -0.040636   -1.785602
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552890   0.000000
     3  C    2.540529   1.502280   0.000000
     4  C    3.663851   2.638550   1.385408   0.000000
     5  N    3.188078   2.555683   1.401063   2.205240   0.000000
     6  C    4.373128   3.693904   2.257529   2.203922   1.366089
     7  N    4.634881   3.773969   2.294539   1.412400   2.227070
     8  C    6.996083   7.553340   7.118675   6.669607   7.488210
     9  C    7.276418   7.533091   6.991554   6.276809   7.504929
    10  C    7.124311   7.156092   6.347199   5.464369   6.724169
    11  C    6.374400   6.163754   5.233666   4.215627   5.652889
    12  N    8.110594   8.112722   7.133327   6.210764   7.283426
    13  C    8.038394   7.838898   6.676524   5.656941   6.694857
    14  N    7.028914   6.671369   5.494559   4.386463   5.640546
    15  C    9.117432   9.186650   7.944460   7.743971   6.879173
    16  C    9.836751   9.672979   8.315625   7.969532   7.246779
    17  C    9.207289   8.854043   7.418071   6.898752   6.466496
    18  C    8.082805   7.702226   6.254499   5.637899   5.442329
    19  N    9.959791   9.409358   7.928176   7.288240   7.041638
    20  C    9.422369   8.722157   7.220756   6.419504   6.511923
    21  N    8.243836   7.615320   6.118674   5.284228   5.488102
    22  H    1.094843   2.184036   3.478099   4.580765   4.197349
    23  H    1.096590   2.201394   2.802265   3.605632   3.502730
    24  H    1.097871   2.212230   2.849918   4.093329   2.989032
    25  H    2.179127   1.095604   2.118848   2.776820   3.423407
    26  H    2.184767   1.098596   2.145607   3.346305   2.866876
    27  H    4.108854   3.054560   2.211696   1.079135   3.259982
    28  H    3.189946   2.842169   2.151056   3.187393   1.014240
    29  H    5.222519   4.665655   3.290168   3.256546   2.159523
    30  H    5.973808   6.609869   6.219790   5.915753   6.555770
    31  H    7.388161   8.062942   7.803283   7.437492   8.260881
    32  H    7.684159   8.259949   7.706600   7.250689   7.902460
    33  H    6.828689   7.038616   6.651247   5.954621   7.352425
    34  H    8.353255   8.590056   8.042195   7.263238   8.561696
    35  H    5.621321   5.316220   4.505597   3.481913   5.147985
    36  H    8.909938   9.011956   8.063897   7.190667   8.167101
    37  H    8.854989   8.618730   7.367442   6.352096   7.229584
    38  H    9.019246   9.141342   7.908537   7.603049   6.985471
    39  H    8.180291   8.275286   7.083209   7.021328   5.954456
    40  H    9.831602  10.005811   8.828177   8.719388   7.718670
    41  H   10.133564   9.935200   8.602311   8.367762   7.430228
    42  H   10.811917  10.656641   9.283616   8.853938   8.267605
    43  H    7.337449   7.116988   5.734248   5.197283   4.958692
    44  H   10.879645  10.312392   8.837416   8.227694   7.906529
    45  H   10.010689   9.175029   7.682966   6.804262   7.068778
    46  O    8.059950   6.982393   5.772389   4.436016   6.090917
    47  H    8.760636   7.594382   6.382227   5.106040   6.628788
    48  H    8.262386   7.207430   6.123931   4.755293   6.623769
    49  Ca   6.864391   6.081429   4.665556   3.483680   4.590887
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351259   0.000000
     8  C    7.299303   6.793259   0.000000
     9  C    7.178063   6.411213   1.553427   0.000000
    10  C    6.172624   5.344494   2.543059   1.502563   0.000000
    11  C    5.042499   4.079160   3.582217   2.634542   1.384461
    12  N    6.524244   5.782383   3.292709   2.560861   1.401821
    13  C    5.745863   4.985619   4.427224   3.698035   2.259481
    14  N    4.728624   3.801272   4.603954   3.774321   2.295993
    15  C    5.963192   6.544251   8.270318   8.619067   7.547162
    16  C    6.155770   6.639051   9.184499   9.303966   8.070428
    17  C    5.234258   5.517211   8.705907   8.604589   7.258339
    18  C    4.169913   4.280363   7.566386   7.386665   6.022775
    19  N    5.738417   5.877863   9.659480   9.370424   7.941595
    20  C    5.157537   5.039357   9.246540   8.774883   7.301719
    21  N    4.126422   3.911922   7.967555   7.521413   6.068540
    22  H    5.425948   5.653816   7.594950   7.911304   7.912735
    23  H    4.457306   4.542311   5.925169   6.247745   6.198016
    24  H    4.226391   4.793627   7.317913   7.745715   7.523575
    25  H    4.367054   4.122054   7.518122   7.342797   7.051933
    26  H    4.097048   4.357943   8.635459   8.625660   8.208995
    27  H    3.233490   2.191410   6.552274   5.959173   5.220094
    28  H    2.122622   3.200168   8.045420   8.218384   7.506398
    29  H    1.079493   2.172329   7.763305   7.711646   6.620764
    30  H    6.478744   6.090991   1.096437   2.200296   2.811218
    31  H    8.193579   7.697010   1.095026   2.184668   3.480427
    32  H    7.597973   7.180360   1.097420   2.210168   2.840251
    33  H    7.160775   6.318354   2.177415   1.095666   2.121382
    34  H    8.174264   7.357621   2.185201   1.098477   2.144403
    35  H    4.721074   3.670917   3.957681   3.048953   2.211722
    36  H    7.413774   6.742411   3.377233   2.850565   2.152176
    37  H    6.155253   5.493925   5.305659   4.670380   3.291736
    38  H    6.053515   6.456492   7.390799   7.739017   6.700826
    39  H    5.146516   5.880953   8.049222   8.448255   7.416689
    40  H    6.895850   7.556827   8.914941   9.389408   8.403482
    41  H    6.400763   7.034618  10.097103  10.244747   9.012725
    42  H    7.139876   7.515012   9.586130   9.674744   8.440121
    43  H    3.799641   3.948356   6.629831   6.582592   5.304986
    44  H    6.626908   6.816820  10.618364  10.336360   8.905797
    45  H    5.728741   5.484488   9.980307   9.378313   7.885413
    46  O    5.128396   3.932237   8.108701   7.028663   5.754012
    47  H    5.643477   4.550356   9.077232   7.994336   6.703688
    48  H    5.773524   4.491795   7.964492   6.759349   5.593338
    49  Ca   3.406540   2.434759   6.762133   6.039201   4.641914
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204459   0.000000
    13  C    2.204208   1.367461   0.000000
    14  N    1.413533   2.227833   1.351196   0.000000
    15  C    7.282948   6.821819   6.083742   6.377181   0.000000
    16  C    7.656057   7.265298   6.299623   6.542864   1.544421
    17  C    6.669800   6.519149   5.386716   5.459340   2.541221
    18  C    5.340496   5.420325   4.264402   4.163396   3.054359
    19  N    7.234476   7.195333   5.936043   5.920911   3.876901
    20  C    6.448876   6.675405   5.339595   5.119693   4.774958
    21  N    5.182631   5.553038   4.246645   3.904123   4.441761
    22  H    7.225296   8.978001   8.990663   7.981352  10.157381
    23  H    5.572029   7.231579   7.290016   6.353809   8.816982
    24  H    6.807167   8.378683   8.251086   7.321829   8.569314
    25  H    6.054512   8.120195   7.913523   6.696481   9.933987
    26  H    7.172287   9.122637   8.769961   7.583075   9.688216
    27  H    3.950728   6.094312   5.628014   4.303069   8.527208
    28  H    6.517393   8.038914   7.486315   6.510276   6.964629
    29  H    5.567994   6.762416   5.880059   5.031955   5.119916
    30  H    3.479297   3.662248   4.551429   4.501017   7.819877
    31  H    4.520226   4.273358   5.468058   5.631029   9.252582
    32  H    3.992987   3.103772   4.273439   4.740122   7.731593
    33  H    2.792849   3.415637   4.366833   4.132461   9.328972
    34  H    3.392043   2.804440   4.068559   4.376797   9.259833
    35  H    1.079463   3.259935   3.233405   2.191092   7.877212
    36  H    3.186975   1.014580   2.123904   3.201091   7.044837
    37  H    3.256833   2.160446   1.079225   2.172340   5.639556
    38  H    6.581606   5.895883   5.258591   5.713295   1.097227
    39  H    7.043146   6.882826   6.163108   6.249528   1.097196
    40  H    8.236912   7.649761   7.010061   7.383021   1.094378
    41  H    8.514196   8.277512   7.284502   7.414573   2.173003
    42  H    8.140394   7.487028   6.546459   6.973547   2.172742
    43  H    4.706231   4.792529   3.798625   3.700793   2.905829
    44  H    8.224112   8.104819   6.850433   6.892480   4.341494
    45  H    6.965630   7.293020   5.929165   5.635660   5.827446
    46  O    4.528092   5.893618   4.871021   3.847550   8.462251
    47  H    5.495264   6.766683   5.682468   4.738820   8.882318
    48  H    4.435270   5.846615   4.985537   3.978233   9.188355
    49  Ca   3.429251   4.620523   3.463652   2.436117   6.197040
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506116   0.000000
    18  C    2.639329   1.384021   0.000000
    19  N    2.565984   1.403824   2.203680   0.000000
    20  C    3.704443   2.262252   2.205140   1.367071   0.000000
    21  N    3.782635   2.299348   1.416972   2.227304   1.350204
    22  H   10.908423  10.298686   9.177554  11.048012  10.498652
    23  H    9.605407   8.979957   7.797598   9.795105   9.254407
    24  H    9.349504   8.853490   7.834930   9.676018   9.274592
    25  H   10.377756   9.465086   8.243791   9.953224   9.152861
    26  H   10.111614   9.311886   8.244103   9.800770   9.135489
    27  H    8.717471   7.571562   6.261170   7.883718   6.900807
    28  H    7.416657   6.804925   5.917854   7.448024   7.067665
    29  H    5.230546   4.383280   3.490349   4.921174   4.523047
    30  H    8.785865   8.319338   7.156222   9.317785   8.921257
    31  H   10.221764   9.782736   8.650379  10.751140  10.337791
    32  H    8.692809   8.343440   7.314813   9.355480   9.071157
    33  H    9.983181   9.198034   7.913367   9.906609   9.208408
    34  H    9.903258   9.217575   8.052402   9.937074   9.344945
    35  H    8.248401   7.212142   5.839849   7.731968   6.863987
    36  H    7.547895   6.948278   5.978362   7.669319   7.271716
    37  H    5.693932   4.808599   3.871500   5.286189   4.798842
    38  H    2.197245   2.826421   3.012742   4.179944   4.902938
    39  H    2.197725   2.826681   3.034263   4.163856   4.893813
    40  H    2.176400   3.478750   4.135766   4.716850   5.740380
    41  H    1.099406   2.139128   3.338310   2.847542   4.075012
    42  H    1.099536   2.138835   3.318371   2.871177   4.085792
    43  H    3.055866   2.212338   1.079357   3.259759   3.233186
    44  H    2.854700   2.154202   3.186605   1.014922   2.122986
    45  H    4.675242   3.293839   3.258659   2.158670   1.079347
    46  O    8.016176   6.546534   5.459049   6.213320   4.884888
    47  H    8.283262   6.783707   5.833437   6.254246   4.889802
    48  H    8.815275   7.366623   6.235246   7.084075   5.769960
    49  Ca   5.954454   4.581101   3.318078   4.652853   3.552999
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.324484   0.000000
    23  H    8.003800   1.773649   0.000000
    24  H    8.141689   1.766063   1.777154   0.000000
    25  H    8.027408   2.497377   2.547339   3.103369   0.000000
    26  H    8.126699   2.512505   3.100956   2.552714   1.756454
    27  H    5.766925   4.887368   3.933206   4.750581   2.782855
    28  H    6.118143   4.113165   3.688253   2.675624   3.867490
    29  H    3.619940   6.278056   5.313906   4.902906   5.408446
    30  H    7.606527   6.593656   4.910234   6.247633   6.658154
    31  H    9.053990   7.853791   6.293984   7.757183   7.961802
    32  H    7.848667   8.345924   6.641939   7.881360   8.325824
    33  H    7.930393   7.370934   5.809708   7.430400   6.714813
    34  H    8.153633   8.959707   7.319929   8.838370   8.351683
    35  H    5.584143   6.419043   4.857435   6.177668   5.094922
    36  H    6.228219   9.755373   7.993053   9.139688   9.036350
    37  H    3.885908   9.845528   8.158915   8.984695   8.760569
    38  H    4.392704  10.057418   8.593539   8.560306   9.810056
    39  H    4.400063   9.208532   7.949400   7.579133   9.077783
    40  H    5.507234  10.839212   9.541282   9.208005  10.797040
    41  H    4.341069  11.188863  10.012608   9.571297  10.703229
    42  H    4.333177  11.886758  10.523161  10.354110  11.321503
    43  H    2.192256   8.426289   6.971987   7.081740   7.674404
    44  H    3.200387  11.963399  10.751407  10.559136  10.875953
    45  H    2.172590  11.064962   9.884680   9.928404   9.531949
    46  O    4.249545   8.929991   7.809344   8.495246   6.801899
    47  H    4.509685   9.621497   8.592901   9.167079   7.429654
    48  H    5.088783   9.068877   7.946129   8.802840   6.886980
    49  Ca   2.434406   7.876141   6.543170   7.067208   6.224968
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.813989   0.000000
    28  H    2.900711   4.215900   0.000000
    29  H    4.974051   4.250589   2.554017   0.000000
    30  H    7.676471   5.907951   7.056130   6.969013   0.000000
    31  H    9.142949   7.261913   8.777005   8.707291   1.774204
    32  H    9.320833   7.233597   8.419355   7.920957   1.776314
    33  H    8.131403   5.501673   8.090663   7.825801   2.538024
    34  H    9.682071   6.883284   9.292292   8.673808   3.099947
    35  H    6.331435   3.058352   6.045860   5.426071   3.680591
    36  H   10.031899   7.091760   8.876060   7.586685   3.952482
    37  H    9.496800   6.405773   7.983557   6.113886   5.454312
    38  H    9.752927   8.293401   7.176977   5.350196   7.033846
    39  H    8.730711   7.877424   5.958988   4.294103   7.469644
    40  H   10.479572   9.528664   7.702561   6.034842   8.473562
    41  H   10.263805   9.184956   7.490125   5.388097   9.627760
    42  H   11.133800   9.538196   8.477618   6.250567   9.296807
    43  H    7.740695   5.842360   5.423080   3.240123   6.168159
    44  H   10.651331   8.830765   8.258569   5.763741  10.293294
    45  H    9.538574   7.190574   7.667827   5.180488   9.688762
    46  O    7.537737   4.082322   7.060918   5.510369   7.896390
    47  H    8.045427   4.804655   7.561054   5.936155   8.861920
    48  H    7.818891   4.192408   7.621382   6.262529   7.836818
    49  Ca   6.732590   3.637460   5.495123   3.596451   6.400024
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769175   0.000000
    33  H    2.500625   3.100608   0.000000
    34  H    2.506995   2.558066   1.756071   0.000000
    35  H    4.769398   4.585084   2.812585   3.899560   0.000000
    36  H    4.252187   2.920253   3.852207   2.788286   4.216415
    37  H    6.344077   4.988205   5.404408   4.929313   4.250431
    38  H    8.372605   6.787617   8.514506   8.318449   7.271346
    39  H    9.015116   7.622641   9.063755   9.193299   7.509244
    40  H    9.846992   8.301473  10.138793  10.002628   8.847280
    41  H   11.126158   9.642766  10.876447  10.890907   9.025179
    42  H   10.617821   9.004778  10.427923  10.171968   8.829563
    43  H    7.700708   6.380659   7.124428   7.305820   5.214308
    44  H   11.708986  10.274579  10.893436  10.871439   8.732863
    45  H   11.063894   9.858431   9.750688   9.908397   7.320947
    46  O    9.015807   8.463461   6.931335   7.548137   4.379820
    47  H    9.991656   9.406627   7.903382   8.487010   5.357787
    48  H    8.804376   8.390422   6.573331   7.199331   4.225315
    49  Ca   7.779317   6.954721   6.178759   6.735015   3.531266
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554836   0.000000
    38  H    6.039420   4.808770   0.000000
    39  H    7.219473   5.891178   1.783649   0.000000
    40  H    7.776384   6.545156   1.767473   1.768040   0.000000
    41  H    8.601825   6.714073   3.094029   2.537488   2.493335
    42  H    7.650901   5.800050   2.535900   3.094235   2.493046
    43  H    5.356881   3.599193   2.653326   2.707634   3.986817
    44  H    8.526989   6.131659   4.757831   4.731033   5.016156
    45  H    7.913873   5.393479   5.964875   5.949405   6.765776
    46  O    6.803012   5.126740   8.189566   8.246343   9.555605
    47  H    7.645156   5.813781   8.690436   8.693943   9.968261
    48  H    6.740925   5.348814   8.832993   8.984323  10.279165
    49  Ca   5.540656   3.700112   5.920408   5.923999   7.289390
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759783   0.000000
    43  H    3.822898   3.784172   0.000000
    44  H    2.882051   2.926309   4.217044   0.000000
    45  H    4.947422   4.965855   4.251196   2.550993   0.000000
    46  O    8.566223   8.511502   5.657261   6.993394   4.662755
    47  H    8.754547   8.750443   6.184158   6.932386   4.459849
    48  H    9.420836   9.277693   6.343021   7.872541   5.554715
    49  Ca   6.564585   6.560452   3.329258   5.598139   3.873255
                   46         47         48         49
    46  O    0.000000
    47  H    0.980923   0.000000
    48  H    0.980229   1.583034   0.000000
    49  Ca   2.386171   3.058313   3.071198   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.540687   -3.041291   -1.932413
      2          6           0        4.053444   -3.505188   -0.532820
      3          6           0        2.688404   -2.976718   -0.194839
      4          6           0        2.254502   -2.073947    0.762286
      5          7           0        1.533056   -3.315638   -0.911274
      6          6           0        0.466116   -2.634779   -0.397203
      7          7           0        0.865809   -1.852898    0.629835
      8          6           0        3.351462    3.851012   -2.096943
      9          6           0        3.239981    3.983825   -0.553223
     10          6           0        2.003131    3.330510   -0.004520
     11          6           0        1.808167    2.115919    0.630689
     12          7           0        0.718158    3.878713   -0.120361
     13          6           0       -0.193542    3.014339    0.419649
     14          7           0        0.433637    1.914625    0.891885
     15          6           0       -3.892542    0.087290   -3.422446
     16          6           0       -4.877720   -0.223796   -2.274454
     17          6           0       -4.199355   -0.323224   -0.933440
     18          6           0       -2.880436   -0.151789   -0.550584
     19          7           0       -4.872493   -0.635045    0.258355
     20          6           0       -3.981418   -0.645842    1.295058
     21          7           0       -2.741970   -0.355943    0.844750
     22          1           0        5.551313   -3.418335   -2.119912
     23          1           0        4.567851   -1.947154   -2.000488
     24          1           0        3.896864   -3.418355   -2.737792
     25          1           0        4.755712   -3.157685    0.232953
     26          1           0        4.058642   -4.602604   -0.482193
     27          1           0        2.850860   -1.589495    1.520043
     28          1           0        1.497923   -3.967280   -1.687684
     29          1           0       -0.541753   -2.733355   -0.771085
     30          1           0        3.371131    2.798057   -2.402022
     31          1           0        4.274928    4.324145   -2.446855
     32          1           0        2.513357    4.339571   -2.609994
     33          1           0        4.114604    3.518893   -0.084867
     34          1           0        3.264514    5.044478   -0.268505
     35          1           0        2.561374    1.391623    0.901458
     36          1           0        0.502193    4.777561   -0.538458
     37          1           0       -1.253586    3.212912    0.459692
     38          1           0       -3.386460    1.048380   -3.267227
     39          1           0       -3.133519   -0.698405   -3.524456
     40          1           0       -4.433054    0.149444   -4.371996
     41          1           0       -5.402292   -1.165945   -2.488636
     42          1           0       -5.650152    0.557717   -2.234880
     43          1           0       -2.043649    0.108272   -1.180796
     44          1           0       -5.866574   -0.824672    0.335226
     45          1           0       -4.258622   -0.863387    2.315265
     46          8           0        0.001715   -0.187277    4.085488
     47          1           0       -0.546752   -0.617951    4.775353
     48          1           0        0.684292    0.349216    4.540584
     49         20           0       -0.490077   -0.169603    1.750613
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1814140      0.1367554      0.1094661
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1885.8137743843 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12442 LenP2D=   48037.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.88D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971    0.004563    0.001561    0.005838 Ang=   0.87 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11667405     A.U. after   11 cycles
            NFock= 11  Conv=0.72D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12442 LenP2D=   48037.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000003990    0.000534806    0.000583744
      3        6          -0.000196990   -0.000168462   -0.000411089
      4        6           0.001305639    0.001322053   -0.000083805
      5        7          -0.000039567   -0.000970656    0.000885924
      6        6          -0.000750522    0.000722175   -0.001024188
      7        7           0.000864073   -0.001468292    0.000680694
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000101898    0.000185926    0.000374648
     10        6          -0.000120438    0.000425844   -0.000423353
     11        6           0.000798705   -0.001718949   -0.000953092
     12        7           0.000315765    0.000328931    0.000888814
     13        6          -0.001372329   -0.000546838   -0.000712418
     14        7           0.000468150    0.001501394    0.000396710
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000129897    0.000038271    0.000032391
     17        6           0.000995796   -0.000297173   -0.000960907
     18        6          -0.002585476    0.000083589   -0.000469660
     19        7           0.000859656    0.000086574    0.000833956
     20        6          -0.001266121    0.000057768    0.001309025
     21        7           0.001857844   -0.000115627   -0.000542206
     22        1          -0.000159448   -0.000072263    0.000027838
     23        1          -0.000075074   -0.000171460   -0.000072125
     24        1           0.000039000   -0.000062977   -0.000072968
     25        1           0.000092443   -0.000099937    0.000028249
     26        1           0.000161330   -0.000081798    0.000263020
     27        1           0.000194181    0.000017971   -0.000205758
     28        1          -0.000175879   -0.000074873   -0.000148492
     29        1          -0.000182492    0.000079405   -0.000150061
     30        1          -0.000084668    0.000048850   -0.000071996
     31        1          -0.000100885    0.000088038    0.000035653
     32        1          -0.000023867    0.000084580   -0.000053859
     33        1           0.000109183   -0.000066939   -0.000056183
     34        1           0.000111122    0.000100954    0.000226895
     35        1           0.000378142   -0.000070928    0.000404012
     36        1          -0.000163682   -0.000059613   -0.000190966
     37        1          -0.000127654   -0.000163601   -0.000014281
     38        1           0.000023812    0.000007497    0.000018405
     39        1           0.000026822   -0.000038896   -0.000007498
     40        1           0.000168398   -0.000039726   -0.000086833
     41        1           0.000005137   -0.000141658   -0.000029250
     42        1           0.000006826    0.000069038   -0.000021315
     43        1           0.000064587   -0.000001756   -0.000010304
     44        1          -0.000042371    0.000090215   -0.000019641
     45        1          -0.000046631    0.000151049    0.000223430
     46        8           0.003605071    0.002600501   -0.005670719
     47        1          -0.001787839   -0.001580052    0.001658351
     48        1          -0.000445500   -0.000591145    0.002417896
     49       20          -0.002324698   -0.000049864    0.001388366
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005670719 RMS     0.000886769

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002309047 RMS     0.000425548
 Search for a local minimum.
 Step number  11 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -5.22D-04 DEPred=-3.50D-04 R= 1.49D+00
 TightC=F SS=  1.41D+00  RLast= 4.11D-01 DXNew= 1.9318D+00 1.2333D+00
 Trust test= 1.49D+00 RLast= 4.11D-01 DXMaxT set to 1.23D+00
 ITU=  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00183   0.00230   0.00230   0.00232   0.00741
     Eigenvalues ---    0.00754   0.00888   0.01377   0.01404   0.01450
     Eigenvalues ---    0.01835   0.01852   0.01868   0.01907   0.01923
     Eigenvalues ---    0.01927   0.02031   0.02139   0.02150   0.02269
     Eigenvalues ---    0.02281   0.02283   0.02508   0.02658   0.02828
     Eigenvalues ---    0.03104   0.03567   0.03887   0.03991   0.04043
     Eigenvalues ---    0.04366   0.04706   0.05144   0.05306   0.05318
     Eigenvalues ---    0.05331   0.05343   0.05379   0.05464   0.05533
     Eigenvalues ---    0.05539   0.05556   0.05725   0.06912   0.08451
     Eigenvalues ---    0.08461   0.09397   0.09422   0.09435   0.11324
     Eigenvalues ---    0.11506   0.11696   0.12740   0.12863   0.12908
     Eigenvalues ---    0.12930   0.14621   0.15671   0.15904   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16018   0.16027
     Eigenvalues ---    0.16127   0.16676   0.19844   0.20671   0.22057
     Eigenvalues ---    0.22268   0.22743   0.22774   0.23137   0.23306
     Eigenvalues ---    0.23588   0.23901   0.24189   0.24497   0.24850
     Eigenvalues ---    0.25482   0.27390   0.27430   0.28102   0.31904
     Eigenvalues ---    0.32029   0.32429   0.33709   0.33718   0.33776
     Eigenvalues ---    0.33788   0.33878   0.33907   0.34022   0.34024
     Eigenvalues ---    0.34094   0.34101   0.34118   0.34208   0.34237
     Eigenvalues ---    0.34316   0.34545   0.35720   0.36043   0.36234
     Eigenvalues ---    0.36323   0.36360   0.36395   0.39214   0.39522
     Eigenvalues ---    0.40244   0.42641   0.42840   0.43044   0.45221
     Eigenvalues ---    0.45364   0.45423   0.45573   0.45597   0.47439
     Eigenvalues ---    0.48958   0.49559   0.49701   0.51856   0.53171
     Eigenvalues ---    0.54340   0.54911   0.558461000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-1.35831566D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.00891   -0.81758   -0.42366   -0.15978    0.39211
 Iteration  1 RMS(Cart)=  0.12595642 RMS(Int)=  0.00440279
 Iteration  2 RMS(Cart)=  0.00742612 RMS(Int)=  0.00022019
 Iteration  3 RMS(Cart)=  0.00003128 RMS(Int)=  0.00021999
 New curvilinear step failed, DQL= 9.08D-06 SP=-6.37D-04.
 ITry= 1 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12150560 RMS(Int)=  0.00409214
 Iteration  2 RMS(Cart)=  0.00688426 RMS(Int)=  0.00021016
 Iteration  3 RMS(Cart)=  0.00002658 RMS(Int)=  0.00021001
 New curvilinear step failed, DQL= 8.61D-06 SP=-4.91D-04.
 ITry= 2 IFail=1 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11705029 RMS(Int)=  0.00379340
 Iteration  2 RMS(Cart)=  0.00636540 RMS(Int)=  0.00020121
 Iteration  3 RMS(Cart)=  0.00002251 RMS(Int)=  0.00020110
 New curvilinear step failed, DQL= 7.77D-06 SP=-4.16D-04.
 ITry= 3 IFail=1 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11259188 RMS(Int)=  0.00350669
 Iteration  2 RMS(Cart)=  0.00586944 RMS(Int)=  0.00019339
 Iteration  3 RMS(Cart)=  0.00001903 RMS(Int)=  0.00019330
 Iteration  4 RMS(Cart)=  0.00000133 RMS(Int)=  0.00019330
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019330
 ITry= 4 IFail=0 DXMaxC= 3.93D-01 DCOld= 1.00D+10 DXMaxT= 1.23D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00023   0.00002   0.00000   0.00000  -6.39524
    Y1       -5.00426   0.00004   0.00001   0.00000   0.00000  -5.00426
    Z1        5.81252  -0.00005   0.00000   0.00000   0.00000   5.81252
    X8       -3.86641   0.00002   0.00002   0.00000   0.00000  -3.86641
    Y8        7.95293  -0.00007  -0.00001   0.00000   0.00000   7.95293
    Z8        5.10348  -0.00008   0.00000   0.00000   0.00000   5.10348
   X15        9.87685   0.00011  -0.00004   0.00000   0.00000   9.87685
   Y15        0.52825   0.00000   0.00001   0.00000   0.00000   0.52825
   Z15        4.60240   0.00035   0.00000   0.00000   0.00000   4.60240
    R1        2.93454  -0.00014  -0.00048   0.00006  -0.00039   2.93414
    R2        2.06895   0.00017  -0.00010   0.00039   0.00025   2.06920
    R3        2.07225  -0.00017  -0.00145   0.00076  -0.00104   2.07122
    R4        2.07468   0.00001  -0.00110   0.00078  -0.00054   2.07414
    R5        2.83890   0.00050   0.00004   0.00072   0.00045   2.83935
    R6        2.07039  -0.00012  -0.00182   0.00124  -0.00095   2.06944
    R7        2.07604   0.00007  -0.00127   0.00088  -0.00066   2.07539
    R8        2.61804   0.00077  -0.00071   0.00188   0.00053   2.61857
    R9        2.64762   0.00000  -0.00071   0.00009  -0.00065   2.64698
   R10        2.66905  -0.00107  -0.00266  -0.00021  -0.00286   2.66619
   R11        2.03927  -0.00001  -0.00098   0.00068  -0.00050   2.03877
   R12        2.58153   0.00075   0.00045   0.00145   0.00144   2.58297
   R13        1.91664  -0.00010  -0.00072   0.00057  -0.00033   1.91631
   R14        2.55351  -0.00089  -0.00203   0.00044  -0.00173   2.55177
   R15        2.03995  -0.00021  -0.00080   0.00026  -0.00062   2.03933
   R16        4.60103   0.00019  -0.00761   0.00495  -0.00426   4.59677
   R17        2.93555  -0.00006   0.00055   0.00015   0.00062   2.93617
   R18        2.07197  -0.00007  -0.00028   0.00001  -0.00030   2.07166
   R19        2.06930   0.00013   0.00005   0.00016   0.00009   2.06939
   R20        2.07382   0.00000  -0.00013  -0.00004  -0.00004   2.07379
   R21        2.83943   0.00046   0.00013   0.00027   0.00037   2.83980
   R22        2.07051  -0.00006  -0.00055   0.00029  -0.00035   2.07016
   R23        2.07582   0.00003  -0.00057   0.00035  -0.00032   2.07550
   R24        2.61625   0.00112  -0.00106   0.00230   0.00041   2.61666
   R25        2.64906  -0.00026   0.00012  -0.00041  -0.00009   2.64897
   R26        2.67119  -0.00098  -0.00145   0.00004  -0.00147   2.66972
   R27        2.03989  -0.00026  -0.00109   0.00025  -0.00092   2.03897
   R28        2.58413   0.00009   0.00047   0.00024   0.00077   2.58490
   R29        1.91728  -0.00017  -0.00060   0.00036  -0.00035   1.91693
   R30        2.55339  -0.00110  -0.00230  -0.00004  -0.00232   2.55107
   R31        2.03944  -0.00014  -0.00045   0.00008  -0.00039   2.03905
   R32        4.60359   0.00008  -0.00554   0.00358  -0.00305   4.60054
   R33        2.91853  -0.00044   0.00060  -0.00042   0.00022   2.91875
   R34        2.07346  -0.00001  -0.00035  -0.00006  -0.00030   2.07315
   R35        2.07340   0.00001  -0.00025  -0.00003  -0.00026   2.07314
   R36        2.06807   0.00005   0.00017   0.00004   0.00015   2.06823
   R37        2.84615  -0.00035  -0.00159  -0.00007  -0.00163   2.84452
   R38        2.07758   0.00012   0.00035   0.00013   0.00044   2.07801
   R39        2.07782   0.00006   0.00007   0.00001   0.00007   2.07789
   R40        2.61542   0.00132   0.00156   0.00113   0.00242   2.61785
   R41        2.65284  -0.00108  -0.00220  -0.00093  -0.00288   2.64997
   R42        2.67769  -0.00105  -0.00247  -0.00138  -0.00339   2.67430
   R43        2.03969  -0.00005  -0.00048  -0.00012  -0.00056   2.03913
   R44        2.58339   0.00017  -0.00015   0.00107   0.00056   2.58395
   R45        1.91792  -0.00005  -0.00029   0.00023  -0.00013   1.91780
   R46        2.55152  -0.00132  -0.00082   0.00017  -0.00071   2.55081
   R47        2.03967  -0.00025  -0.00043   0.00004  -0.00040   2.03927
   R48        4.60036  -0.00017  -0.00836   0.00179  -0.00706   4.59330
   R49        1.85368  -0.00123  -0.00190  -0.00046  -0.00223   1.85145
   R50        1.85237  -0.00073  -0.00487   0.00124  -0.00400   1.84837
   R51        4.50921   0.00083  -0.00394   0.00995   0.00303   4.51224
    A1        1.91889  -0.00004  -0.00007  -0.00097  -0.00080   1.91809
    A2        1.94098  -0.00005   0.00053   0.00023   0.00073   1.94171
    A3        1.95472  -0.00012   0.00010  -0.00013  -0.00001   1.95471
    A4        1.88611   0.00003   0.00003  -0.00013  -0.00003   1.88608
    A5        1.87278   0.00007  -0.00217   0.00077  -0.00169   1.87108
    A6        1.88775   0.00011   0.00150   0.00026   0.00174   1.88949
    A7        1.96360   0.00104  -0.00213   0.00381   0.00027   1.96388
    A8        1.91143  -0.00025  -0.00027   0.00002  -0.00023   1.91119
    A9        1.91608  -0.00044   0.00113  -0.00198  -0.00011   1.91596
   A10        1.88978  -0.00027  -0.00097   0.00022  -0.00075   1.88904
   A11        1.92339  -0.00034   0.00197  -0.00251   0.00028   1.92367
   A12        1.85625   0.00021   0.00037   0.00029   0.00054   1.85679
   A13        2.30398   0.00060  -0.00130   0.00139  -0.00039   2.30359
   A14        2.15214  -0.00037   0.00112  -0.00070   0.00064   2.15279
   A15        1.82620  -0.00023   0.00001  -0.00050  -0.00033   1.82587
   A16        1.92318   0.00028   0.00024   0.00105   0.00095   1.92412
   A17        2.22002   0.00012   0.00199  -0.00052   0.00163   2.22165
   A18        2.13997  -0.00040  -0.00225  -0.00055  -0.00263   2.13735
   A19        1.90822  -0.00055  -0.00082  -0.00053  -0.00122   1.90700
   A20        2.18392   0.00012   0.00065  -0.00064   0.00024   2.18416
   A21        2.19104   0.00043   0.00011   0.00120   0.00099   2.19203
   A22        1.92132   0.00043   0.00005   0.00114   0.00078   1.92210
   A23        2.15718  -0.00008   0.00121  -0.00161   0.00010   2.15728
   A24        2.20465  -0.00036  -0.00115   0.00038  -0.00087   2.20378
   A25        1.84579   0.00006   0.00055  -0.00103  -0.00014   1.84566
   A26        2.23011  -0.00127   0.00637  -0.00271   0.00426   2.23437
   A27        2.19591   0.00119  -0.00463   0.00315  -0.00237   2.19355
   A28        1.93896  -0.00006   0.00001   0.00037   0.00030   1.93926
   A29        1.91892  -0.00004  -0.00037  -0.00025  -0.00050   1.91842
   A30        1.95165  -0.00007  -0.00078  -0.00030  -0.00105   1.95061
   A31        1.88693   0.00004   0.00083  -0.00031   0.00068   1.88761
   A32        1.88720   0.00011   0.00134   0.00013   0.00137   1.88857
   A33        1.87791   0.00002  -0.00098   0.00036  -0.00077   1.87714
   A34        1.96578   0.00070  -0.00355   0.00134  -0.00248   1.96331
   A35        1.90840  -0.00009   0.00054   0.00032   0.00064   1.90904
   A36        1.91614  -0.00042  -0.00003  -0.00139  -0.00097   1.91517
   A37        1.89282  -0.00030   0.00005  -0.00082  -0.00056   1.89227
   A38        1.92150  -0.00010   0.00247  -0.00001   0.00241   1.92392
   A39        1.85574   0.00018   0.00077   0.00054   0.00116   1.85690
   A40        2.29818   0.00070  -0.00232   0.00181  -0.00131   2.29687
   A41        2.15836  -0.00051   0.00200  -0.00200   0.00080   2.15916
   A42        1.82545  -0.00020  -0.00019   0.00009  -0.00026   1.82520
   A43        1.92479  -0.00014   0.00041  -0.00024   0.00038   1.92517
   A44        2.22116   0.00013   0.00170  -0.00024   0.00155   2.22271
   A45        2.13721   0.00001  -0.00231   0.00051  -0.00193   2.13527
   A46        1.90849  -0.00036  -0.00076  -0.00041  -0.00107   1.90742
   A47        2.18417   0.00012   0.00040  -0.00001   0.00038   2.18455
   A48        2.19053   0.00024   0.00038   0.00040   0.00065   2.19117
   A49        1.92091   0.00047   0.00036   0.00102   0.00096   1.92188
   A50        2.15701  -0.00008   0.00125  -0.00146   0.00023   2.15723
   A51        2.20520  -0.00039  -0.00143   0.00042  -0.00113   2.20407
   A52        1.84510   0.00022   0.00029  -0.00035  -0.00001   1.84509
   A53        2.15998  -0.00097  -0.00725  -0.00810  -0.01345   2.14653
   A54        2.26988   0.00075   0.00863   0.00838   0.01492   2.28480
   A55        1.94497   0.00008   0.00013   0.00022   0.00027   1.94524
   A56        1.94567   0.00000  -0.00017  -0.00019  -0.00027   1.94540
   A57        1.91913  -0.00029  -0.00201   0.00017  -0.00184   1.91729
   A58        1.89792   0.00002   0.00128  -0.00020   0.00107   1.89899
   A59        1.87633   0.00009   0.00052  -0.00005   0.00046   1.87679
   A60        1.87724   0.00011   0.00030   0.00004   0.00035   1.87759
   A61        1.96906   0.00013  -0.00251   0.00045  -0.00211   1.96695
   A62        1.90940  -0.00001  -0.00044   0.00038  -0.00024   1.90916
   A63        1.90891  -0.00004   0.00085  -0.00072   0.00037   1.90928
   A64        1.90900  -0.00009   0.00068  -0.00017   0.00053   1.90953
   A65        1.90847  -0.00004   0.00174   0.00003   0.00174   1.91021
   A66        1.85555   0.00004  -0.00018   0.00001  -0.00017   1.85538
   A67        2.30144   0.00040  -0.00595   0.00025  -0.00567   2.29577
   A68        2.15867  -0.00065   0.00624  -0.00168   0.00495   2.16362
   A69        1.82308   0.00025  -0.00028   0.00143   0.00072   1.82380
   A70        1.92589  -0.00060  -0.00018  -0.00104  -0.00094   1.92495
   A71        2.22323   0.00025   0.00057  -0.00047   0.00025   2.22348
   A72        2.13402   0.00034  -0.00032   0.00144   0.00070   2.13472
   A73        1.91029  -0.00053   0.00021  -0.00131  -0.00070   1.90959
   A74        2.18396   0.00028  -0.00015   0.00071   0.00034   2.18430
   A75        2.18893   0.00025  -0.00006   0.00061   0.00037   2.18930
   A76        1.92169   0.00052  -0.00014   0.00028   0.00008   1.92176
   A77        2.15433  -0.00021   0.00054  -0.00093  -0.00013   2.15420
   A78        2.20715  -0.00032  -0.00040   0.00069   0.00007   2.20722
   A79        1.84382   0.00035   0.00040   0.00067   0.00085   1.84467
   A80        2.03285  -0.00110   0.01377   0.00129   0.01486   2.04771
   A81        2.40607   0.00075  -0.01397  -0.00191  -0.01549   2.39059
   A82        1.87877   0.00125   0.00076   0.00637   0.00676   1.88553
   A83        2.18484   0.00131   0.00476   0.01151   0.01434   2.19918
   A84        2.20652  -0.00231  -0.01255  -0.01476  -0.02136   2.18516
   A85        1.79064   0.00016  -0.00378  -0.00230  -0.00590   1.78473
   A86        1.86599  -0.00065   0.01482   0.00378   0.01746   1.88346
   A87        1.90766   0.00080   0.01154   0.01210   0.02038   1.92804
   A88        1.85987   0.00010   0.02358   0.01173   0.03186   1.89173
   A89        1.84742  -0.00011  -0.00762  -0.00270  -0.00945   1.83797
   A90        2.15819  -0.00023  -0.03422  -0.02009  -0.04837   2.10982
    D1        3.10520   0.00007  -0.01505   0.01403  -0.00521   3.10000
    D2        1.00269  -0.00009  -0.01225   0.01124  -0.00428   0.99841
    D3       -1.02927   0.00005  -0.01319   0.01202  -0.00473  -1.03400
    D4        1.01693   0.00009  -0.01539   0.01468  -0.00512   1.01181
    D5       -1.08558  -0.00007  -0.01258   0.01189  -0.00419  -1.08977
    D6       -3.11754   0.00007  -0.01352   0.01266  -0.00464  -3.12218
    D7       -1.09760   0.00007  -0.01775   0.01427  -0.00787  -1.10547
    D8        3.08307  -0.00010  -0.01494   0.01148  -0.00694   3.07613
    D9        1.05111   0.00004  -0.01588   0.01225  -0.00739   1.04372
   D10       -1.97519  -0.00001  -0.00456   0.00996   0.00255  -1.97264
   D11        1.11467   0.00005  -0.01084   0.01562   0.00015   1.11483
   D12        0.13974   0.00015  -0.00691   0.01256   0.00192   0.14166
   D13       -3.05358   0.00021  -0.01319   0.01822  -0.00047  -3.05406
   D14        2.16337   0.00006  -0.00595   0.01167   0.00230   2.16567
   D15       -1.02994   0.00012  -0.01223   0.01732  -0.00010  -1.03004
   D16        3.08765   0.00004  -0.00332   0.00426  -0.00048   3.08717
   D17       -0.05905  -0.00007  -0.00763   0.00081  -0.00703  -0.06608
   D18       -0.00927   0.00000   0.00207  -0.00061   0.00156  -0.00771
   D19        3.12721  -0.00012  -0.00223  -0.00406  -0.00498   3.12223
   D20       -3.09824   0.00001  -0.00202   0.00695   0.00297  -3.09527
   D21        0.04646   0.00000   0.00415  -0.00338   0.00187   0.04833
   D22        0.00364   0.00008  -0.00687   0.01134   0.00112   0.00475
   D23       -3.13485   0.00007  -0.00070   0.00102   0.00002  -3.13483
   D24        0.01150  -0.00008   0.00343  -0.01027  -0.00366   0.00784
   D25       -2.97459  -0.00013  -0.01158  -0.00662  -0.01583  -2.99042
   D26       -3.12526   0.00003   0.00747  -0.00700   0.00250  -3.12276
   D27        0.17184  -0.00002  -0.00753  -0.00335  -0.00967   0.16216
   D28        0.00353  -0.00014   0.00945  -0.01857  -0.00353   0.00000
   D29       -3.12889  -0.00005   0.00060  -0.00876  -0.00559  -3.13448
   D30       -3.14118  -0.00013   0.00323  -0.00819  -0.00243   3.13957
   D31        0.00958  -0.00004  -0.00562   0.00162  -0.00448   0.00510
   D32       -0.00903   0.00013  -0.00781   0.01744   0.00434  -0.00469
   D33        2.98101  -0.00010   0.00768   0.01322   0.01690   2.99791
   D34        3.12308   0.00004   0.00140   0.00729   0.00647   3.12955
   D35       -0.17006  -0.00019   0.01689   0.00306   0.01903  -0.15103
   D36        1.11516  -0.00026  -0.09287  -0.06042  -0.13531   0.97985
   D37        3.06846  -0.00032  -0.06289  -0.04703  -0.09592   2.97254
   D38       -0.83979  -0.00052  -0.08699  -0.06093  -0.12960  -0.96939
   D39       -1.84157  -0.00016  -0.11113  -0.05558  -0.15010  -1.99167
   D40        0.11174  -0.00022  -0.08115  -0.04220  -0.11072   0.00102
   D41        2.48668  -0.00042  -0.10525  -0.05609  -0.14440   2.34228
   D42       -1.03496  -0.00002   0.00207  -0.00466  -0.00107  -1.03603
   D43        1.07073   0.00000   0.00019  -0.00460  -0.00295   1.06778
   D44        3.10037  -0.00007   0.00141  -0.00456  -0.00174   3.09863
   D45       -3.12299   0.00000   0.00128  -0.00434  -0.00179  -3.12478
   D46       -1.01730   0.00002  -0.00061  -0.00428  -0.00367  -1.02097
   D47        1.01234  -0.00005   0.00061  -0.00424  -0.00246   1.00988
   D48        1.07532   0.00004   0.00326  -0.00444   0.00017   1.07550
   D49       -3.10217   0.00006   0.00137  -0.00438  -0.00171  -3.10388
   D50       -1.07253  -0.00002   0.00259  -0.00434  -0.00050  -1.07303
   D51        1.76817   0.00003  -0.00346  -0.00511  -0.00715   1.76102
   D52       -1.31253   0.00010   0.01175  -0.00238   0.00997  -1.30256
   D53       -0.34643  -0.00011  -0.00189  -0.00580  -0.00599  -0.35242
   D54        2.85606  -0.00003   0.01332  -0.00308   0.01113   2.86718
   D55       -2.37016  -0.00009  -0.00419  -0.00597  -0.00839  -2.37854
   D56        0.83233  -0.00002   0.01103  -0.00325   0.00873   0.84107
   D57       -3.08179  -0.00003   0.01442  -0.01128   0.00643  -3.07535
   D58        0.05255  -0.00017   0.01014  -0.00651   0.00549   0.05804
   D59        0.00744  -0.00011   0.00139  -0.01369  -0.00824  -0.00080
   D60       -3.14141  -0.00024  -0.00289  -0.00892  -0.00919   3.13259
   D61        3.08894   0.00010  -0.00855   0.00728  -0.00346   3.08548
   D62       -0.05465  -0.00006  -0.00972  -0.00236  -0.01142  -0.06607
   D63       -0.00567   0.00012   0.00324   0.00931   0.00980   0.00414
   D64        3.13394  -0.00004   0.00207  -0.00033   0.00184   3.13578
   D65       -0.00651   0.00006  -0.00548   0.01309   0.00370  -0.00281
   D66        3.00978   0.00010   0.00742   0.01336   0.01662   3.02640
   D67       -3.14126   0.00018  -0.00145   0.00860   0.00457  -3.13668
   D68       -0.12497   0.00022   0.01145   0.00887   0.01749  -0.10747
   D69        0.00182  -0.00009  -0.00692  -0.00145  -0.00799  -0.00618
   D70        3.13201  -0.00003   0.00317  -0.00404   0.00029   3.13230
   D71       -3.13778   0.00007  -0.00574   0.00824   0.00000  -3.13777
   D72       -0.00758   0.00013   0.00436   0.00564   0.00829   0.00070
   D73        0.00278   0.00002   0.00749  -0.00693   0.00265   0.00544
   D74       -3.00265   0.00015  -0.00468  -0.00552  -0.00872  -3.01136
   D75       -3.12702  -0.00004  -0.00301  -0.00423  -0.00591  -3.13294
   D76        0.15073   0.00010  -0.01518  -0.00282  -0.01728   0.13345
   D77       -0.64309  -0.00004   0.08636   0.05996   0.12825  -0.51484
   D78       -2.60094   0.00058   0.06296   0.05249   0.09950  -2.50144
   D79        1.35621   0.00087   0.09476   0.07137   0.14478   1.50099
   D80        2.34068  -0.00008   0.10139   0.05917   0.14273   2.48341
   D81        0.38283   0.00054   0.07799   0.05170   0.11398   0.49681
   D82       -1.94321   0.00083   0.10979   0.07058   0.15927  -1.78394
   D83       -1.06241  -0.00005  -0.00226   0.00146  -0.00123  -1.06364
   D84        3.09160  -0.00002  -0.00110   0.00111  -0.00031   3.09129
   D85        1.06573  -0.00004  -0.00112   0.00129  -0.00017   1.06555
   D86        1.06166   0.00004  -0.00064   0.00124   0.00016   1.06181
   D87       -1.06752   0.00006   0.00052   0.00088   0.00108  -1.06644
   D88       -3.09339   0.00004   0.00050   0.00106   0.00121  -3.09218
   D89       -3.14118  -0.00002  -0.00168   0.00128  -0.00077   3.14123
   D90        1.01283   0.00001  -0.00053   0.00092   0.00015   1.01298
   D91       -1.01304  -0.00001  -0.00054   0.00110   0.00028  -1.01276
   D92        0.03558  -0.00001  -0.00478  -0.00091  -0.00537   0.03021
   D93       -3.10862   0.00000  -0.00115  -0.00195  -0.00244  -3.11106
   D94        2.16498   0.00001  -0.00656  -0.00025  -0.00673   2.15825
   D95       -0.97922   0.00001  -0.00293  -0.00128  -0.00380  -0.98303
   D96       -2.09281  -0.00001  -0.00543  -0.00032  -0.00565  -2.09846
   D97        1.04617   0.00000  -0.00179  -0.00135  -0.00272   1.04345
   D98        3.14155  -0.00005   0.00543  -0.00625   0.00108  -3.14055
   D99        0.00921   0.00003  -0.00077   0.00180   0.00048   0.00969
   D100       0.00220  -0.00005   0.00227  -0.00535  -0.00143   0.00077
   D101      -3.13014   0.00003  -0.00393   0.00269  -0.00203  -3.13217
   D102      -3.14019  -0.00002  -0.00454   0.00081  -0.00406   3.13893
   D103       0.00356  -0.00003  -0.00448  -0.00080  -0.00508  -0.00152
   D104      -0.00060  -0.00002  -0.00178   0.00001  -0.00181  -0.00242
   D105      -3.14005  -0.00003  -0.00172  -0.00159  -0.00283   3.14031
   D106      -0.00300   0.00010  -0.00194   0.00873   0.00413   0.00114
   D107       3.11258   0.00009   0.00428   0.01031   0.01148   3.12407
   D108       3.12990   0.00003   0.00390   0.00115   0.00470   3.13460
   D109      -0.03770   0.00002   0.01012   0.00274   0.01205  -0.02565
   D110      -0.00128   0.00009   0.00064   0.00559   0.00457   0.00329
   D111      -3.13797  -0.00003   0.00042  -0.00258  -0.00134  -3.13931
   D112       3.13815   0.00009   0.00058   0.00720   0.00559  -3.13945
   D113       0.00147  -0.00002   0.00036  -0.00097  -0.00032   0.00114
   D114       0.00257  -0.00011   0.00076  -0.00860  -0.00524  -0.00268
   D115      -3.10432  -0.00005  -0.00817  -0.01080  -0.01565  -3.11997
   D116       3.13906   0.00001   0.00099  -0.00012   0.00089   3.13996
   D117       0.03218   0.00008  -0.00794  -0.00233  -0.00951   0.02266
   D118      -1.04619   0.00013  -0.01712  -0.00575  -0.02096  -1.06714
   D119       0.85905   0.00008  -0.00462  -0.00177  -0.00572   0.85333
   D120       3.00065  -0.00016  -0.01923  -0.00981  -0.02616   2.97449
   D121       2.05807   0.00009  -0.00770  -0.00339  -0.00995   2.04812
   D122      -2.31988   0.00003   0.00479   0.00059   0.00529  -2.31460
   D123      -0.17828  -0.00020  -0.00981  -0.00745  -0.01515  -0.19343
   D124      -1.75478   0.00154   0.01685   0.03190   0.03901  -1.71578
   D125       2.61109   0.00107   0.01975   0.03062   0.04166   2.65276
   D126       0.46388   0.00121   0.02002   0.03202   0.04192   0.50581
   D127       1.58142  -0.00041   0.03451   0.00819   0.04021   1.62163
   D128      -0.33589  -0.00089   0.03742   0.00692   0.04287  -0.29302
   D129      -2.48310  -0.00075   0.03768   0.00831   0.04313  -2.43997
         Item               Value     Threshold  Converged?
 Maximum Force            0.002309     0.000450     NO 
 RMS     Force            0.000432     0.000300     NO 
 Maximum Displacement     0.393484     0.001800     NO 
 RMS     Displacement     0.113832     0.001200     NO 
 Predicted change in Energy=-4.043190D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384213   -2.648141    3.075851
      2          6           0       -3.347598   -3.069689    1.581937
      3          6           0       -2.083187   -2.639784    0.893457
      4          6           0       -1.843594   -1.720951   -0.115734
      5          7           0       -0.814020   -3.115480    1.246937
      6          6           0        0.130474   -2.494220    0.478666
      7          7           0       -0.459185   -1.625514   -0.370494
      8          6           0       -2.046017    4.208507    2.700644
      9          6           0       -2.400286    4.207983    1.187816
     10          6           0       -1.340544    3.550361    0.349511
     11          6           0       -1.266372    2.287877   -0.214373
     12          7           0       -0.107142    4.144370    0.048101
     13          6           0        0.655222    3.263705   -0.669047
     14          7           0       -0.017468    2.107284   -0.849592
     15          6           0        5.226606    0.279537    2.435484
     16          6           0        5.906391   -0.106681    1.103445
     17          6           0        4.928202   -0.227366   -0.034260
     18          6           0        3.559134   -0.024521   -0.094045
     19          7           0        5.285005   -0.600650   -1.338024
     20          6           0        4.168564   -0.618324   -2.127289
     21          7           0        3.083634   -0.268345   -1.404458
     22          1           0       -4.338634   -2.944385    3.523390
     23          1           0       -3.280089   -1.562529    3.184979
     24          1           0       -2.588825   -3.130217    3.658653
     25          1           0       -4.195116   -2.619739    1.054204
     26          1           0       -3.473562   -4.157580    1.499613
     27          1           0       -2.574190   -1.146800   -0.663950
     28          1           0       -0.629660   -3.812581    1.959955
     29          1           0        1.188303   -2.693498    0.555408
     30          1           0       -1.914576    3.186826    3.075762
     31          1           0       -2.851810    4.680810    3.272323
     32          1           0       -1.124456    4.769102    2.902505
     33          1           0       -3.343792    3.672538    1.035600
     34          1           0       -2.569848    5.237990    0.846337
     35          1           0       -2.020062    1.516069   -0.193002
     36          1           0        0.169449    5.083505    0.313663
     37          1           0        1.647323    3.488232   -1.029059
     38          1           0        4.725337    1.252675    2.362783
     39          1           0        4.492073   -0.474384    2.744678
     40          1           0        5.977597    0.353916    3.228150
     41          1           0        6.440250   -1.059799    1.228997
     42          1           0        6.669618    0.643855    0.851963
     43          1           0        2.906456    0.282432    0.708549
     44          1           0        6.226267   -0.823553   -1.645055
     45          1           0        4.184977   -0.878076   -3.174566
     46          8           0       -0.199941   -0.067273   -4.001676
     47          1           0        0.178492   -0.548438   -4.766639
     48          1           0       -0.915012    0.512457   -4.332272
     49         20           0        0.696204   -0.022308   -1.788904
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552682   0.000000
     3  C    2.540783   1.502517   0.000000
     4  C    3.663250   2.638790   1.385686   0.000000
     5  N    3.188921   2.556039   1.400721   2.204905   0.000000
     6  C    4.372881   3.693963   2.256887   2.201863   1.366849
     7  N    4.634527   3.773666   2.294275   1.410886   2.227552
     8  C    6.996083   7.477818   7.082824   6.567452   7.567817
     9  C    7.179083   7.349643   6.861422   6.096016   7.493520
    10  C    7.073256   7.026536   6.258218   5.315660   6.746557
    11  C    6.298818   6.021773   5.116280   4.051372   5.615721
    12  N    8.126787   8.055797   7.116468   6.119158   7.392043
    13  C    8.080298   7.823131   6.692644   5.603305   6.820826
    14  N    7.025535   6.618395   5.462607   4.304494   5.683942
    15  C    9.117432   9.244611   8.020808   7.778071   7.030501
    16  C    9.831822   9.728550   8.384156   8.009653   7.364604
    17  C    9.199412   8.898301   7.472617   6.935031   6.554067
    18  C    8.071040   7.732071   6.296868   5.662845   5.520574
    19  N    9.941320   9.441618   7.964159   7.318879   7.085513
    20  C    9.393469   8.732711   7.231569   6.434919   6.515162
    21  N    8.220075   7.624095   6.131898   5.296079   5.507066
    22  H    1.094976   2.183367   3.477984   4.578781   4.199335
    23  H    1.096041   2.201325   2.800737   3.603238   3.499880
    24  H    1.097587   2.211820   2.853507   4.097243   2.994415
    25  H    2.178400   1.095100   2.118132   2.776010   3.422676
    26  H    2.184242   1.098249   2.145757   3.347134   2.867574
    27  H    4.110508   3.056088   2.212601   1.078870   3.259661
    28  H    3.191974   2.842881   2.150724   3.187011   1.014068
    29  H    5.221359   4.665799   3.289348   3.254025   2.159995
    30  H    6.017199   6.590072   6.224168   5.854653   6.653938
    31  H    7.350890   7.948172   7.735688   7.312863   8.308845
    32  H    7.755775   8.254266   7.736086   7.193589   8.062500
    33  H    6.641931   6.764328   6.438535   5.715408   7.247178
    34  H    8.235593   8.376368   7.892932   7.062569   8.545401
    35  H    5.466896   5.093323   4.295986   3.242747   4.997920
    36  H    8.946314   8.969543   8.065960   7.108962   8.310328
    37  H    8.934300   8.647131   7.427338   6.336896   7.405902
    38  H    9.027161   9.190475   7.979108   7.624720   7.142154
    39  H    8.177455   8.339546   7.165893   7.062334   6.113366
    40  H    9.832550  10.069278   8.910066   8.755437   7.879593
    41  H   10.121945   9.998310   8.675133   8.418284   7.539933
    42  H   10.810292  10.708309   9.348561   8.888392   8.384118
    43  H    7.332454   7.149315   5.785332   5.220724   5.067308
    44  H   10.861740  10.349758   8.876360   8.262373   7.948723
    45  H    9.974642   9.174267   7.677389   6.812530   7.038867
    46  O    8.178744   7.078063   5.841811   4.531753   6.100541
    47  H    8.866017   7.687291   6.444036   5.205241   6.613462
    48  H    8.424168   7.329878   6.213654   4.861025   6.655802
    49  Ca   6.871000   6.082881   4.665968   3.483598   4.589643
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350341   0.000000
     8  C    7.389239   6.781277   0.000000
     9  C    7.199109   6.342388   1.553755   0.000000
    10  C    6.222342   5.299517   2.541393   1.502756   0.000000
    11  C    5.029904   3.998819   3.576869   2.634142   1.384678
    12  N    6.656780   5.795749   3.286234   2.561543   1.401775
    13  C    5.894600   5.023494   4.420878   3.698071   2.258919
    14  N    4.791659   3.789252   4.597209   3.773830   2.295833
    15  C    6.123187   6.620495   8.270318   8.669420   7.627388
    16  C    6.281075   6.708197   9.187638   9.360787   8.152328
    17  C    5.331033   5.576004   8.706113   8.652891   7.329099
    18  C    4.264167   4.334339   7.559533   7.421048   6.081396
    19  N    5.784043   5.914573   9.653119   9.410978   7.998535
    20  C    5.159085   5.051418   9.231915   8.799599   7.339124
    21  N    4.149918   3.932246   7.950307   7.538619   6.101826
    22  H    5.426410   5.652599   7.556247   7.769715   7.825841
    23  H    4.452429   4.539037   5.921348   6.169402   6.159818
    24  H    4.232186   4.799325   7.420868   7.745306   7.559018
    25  H    4.365516   4.120124   7.345361   7.060953   6.834859
    26  H    4.098559   4.358340   8.571568   8.439893   8.079905
    27  H    3.230530   2.188271   6.346556   5.668597   4.961079
    28  H    2.123700   3.200519   8.178786   8.249895   7.570456
    29  H    1.079168   2.170738   7.918367   7.804381   6.739677
    30  H    6.572779   6.095364   1.096276   2.200685   2.809647
    31  H    8.257093   7.665799   1.095075   2.184629   3.479176
    32  H    7.759233   7.214306   1.097401   2.209695   2.837218
    33  H    7.099972   6.194143   2.178039   1.095480   2.121001
    34  H    8.198414   7.283080   2.184649   1.098305   2.146186
    35  H    4.599822   3.512461   3.952605   3.049202   2.212331
    36  H    7.579621   6.773048   3.372179   2.852055   2.152183
    37  H    6.353251   5.569693   5.298135   4.670729   3.291149
    38  H    6.221084   6.529475   7.396103   7.803134   6.791727
    39  H    5.313953   5.961908   8.042265   8.476614   7.480296
    40  H    7.061189   7.635480   8.917091   9.444878   8.488759
    41  H    6.514126   7.104971  10.096411  10.291078   9.086684
    42  H    7.262731   7.580519   9.596179   9.750844   8.535979
    43  H    3.933029   4.016482   6.626423   6.618244   5.370780
    44  H    6.667834   6.852950  10.613077  10.380700   8.964711
    45  H    5.691838   5.476288   9.960758   9.394895   7.909586
    46  O    5.106144   3.959900   8.161580   7.074614   5.772441
    47  H    5.594783   4.570866   9.128925   8.045444   6.729235
    48  H    5.768732   4.524862   8.025078   6.806933   5.597234
    49  Ca   3.401804   2.432505   6.750971   6.028638   4.635205
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204375   0.000000
    13  C    2.202610   1.367871   0.000000
    14  N    1.412756   2.227917   1.349969   0.000000
    15  C    7.294788   7.006098   6.280201   6.452340   0.000000
    16  C    7.675877   7.439608   6.486602   6.618769   1.544538
    17  C    6.688171   6.668850   5.554178   5.529467   2.538824
    18  C    5.352306   5.553508   4.424451   4.231729   3.044902
    19  N    7.247532   7.315176   6.067591   5.973917   3.875242
    20  C    6.453199   6.759973   5.435089   5.155997   4.769120
    21  N    5.183930   5.635871   4.348953   3.945671   4.431439
    22  H    7.126446   8.957321   9.003083   7.957061  10.152391
    23  H    5.516909   7.244052   7.323437   6.355312   8.736064
    24  H    6.790063   8.492022   8.374668   7.373437   8.614147
    25  H    5.854189   7.967241   7.817307   6.589532   9.954023
    26  H    7.025195   9.075354   8.765011   7.530729   9.811055
    27  H    3.702636   5.881311   5.466414   4.142506   8.514303
    28  H    6.507588   8.200078   7.657441   6.581272   7.160127
    29  H    5.606433   6.977964   6.105058   5.145427   5.355513
    30  H    3.471782   3.653825   4.542397   4.491419   7.736845
    31  H    4.516280   4.268088   5.462770   5.625541   9.237549
    32  H    3.986420   3.094001   4.264910   4.731695   7.791681
    33  H    2.792023   3.416677   4.366358   4.131392   9.323297
    34  H    3.395191   2.810357   4.073729   4.380884   9.375305
    35  H    1.078978   3.259656   3.230788   2.188842   7.807186
    36  H    3.186838   1.014396   2.124468   3.200936   7.290753
    37  H    3.254870   2.160772   1.079020   2.170427   5.925374
    38  H    6.604087   6.088720   5.459128   5.791711   1.097066
    39  H    7.038875   7.053878   6.352027   6.318207   1.097058
    40  H    8.250228   7.842468   7.209903   7.459429   1.094459
    41  H    8.525390   8.446670   7.467383   7.486860   2.173099
    42  H    8.174339   7.669699   6.734244   7.053653   2.173142
    43  H    4.720814   4.942927   3.981685   3.782488   2.892302
    44  H    8.238172   8.225516   6.978167   6.943111   4.343607
    45  H    6.964424   7.350703   5.990922   5.654946   5.822175
    46  O    4.585593   5.843564   4.788855   3.833748   8.426430
    47  H    5.554767   6.729469   5.616935   4.736509   8.834001
    48  H    4.498073   5.747270   4.842955   3.934224   9.142004
    49  Ca   3.415817   4.623977   3.471836   2.434501   6.201702
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505255   0.000000
    18  C    2.636351   1.385304   0.000000
    19  N    2.567275   1.402302   2.204095   0.000000
    20  C    3.703980   2.260680   2.204107   1.367367   0.000000
    21  N    3.779374   2.298163   1.415179   2.227302   1.349831
    22  H   10.902717  10.291420   9.164398  11.033624  10.474405
    23  H    9.531196   8.917523   7.739021   9.733633   9.197508
    24  H    9.372275   8.863963   7.843818   9.662436   9.243865
    25  H   10.409531   9.494374   8.257241   9.983595   9.169444
    26  H   10.224982   9.401543   8.311483   9.869976   9.169670
    27  H    8.725010   7.584706   6.261148   7.906934   6.919926
    28  H    7.562227   6.908003   6.009519   7.495094   7.066244
    29  H    5.408542   4.518447   3.628508   4.974742   4.514994
    30  H    8.712333   8.255457   7.093796   9.255293   8.863154
    31  H   10.214215   9.775084   8.635553  10.740431  10.320963
    32  H    8.743151   8.379973   7.341264   9.375367   9.074097
    33  H    9.992647   9.207591   7.911684   9.917175   9.211452
    34  H   10.023884   9.320211   8.132821  10.027954   9.409838
    35  H    8.194068   7.165413   5.788838   7.691266   6.826140
    36  H    7.776522   7.139477   6.143950   7.823465   7.379839
    37  H    5.967465   5.055637   4.107154   5.481528   4.942324
    38  H    2.197423   2.824445   3.004541   4.176603   4.896058
    39  H    2.197531   2.823778   3.021771   4.160906   4.884817
    40  H    2.175222   3.475980   4.126640   4.716018   5.735729
    41  H    1.099637   2.138937   3.335126   2.852193   4.076778
    42  H    1.099574   2.139379   3.319151   2.874368   4.089537
    43  H    3.050732   2.213396   1.079059   3.259723   3.232067
    44  H    2.858405   2.152922   3.187112   1.014854   2.123396
    45  H    4.675436   3.292011   3.257276   2.158684   1.079134
    46  O    7.959341   6.485667   5.422366   6.120798   4.785480
    47  H    8.213518   6.712544   5.791059   6.150984   4.784530
    48  H    8.744249   7.291323   6.186186   6.974577   5.655382
    49  Ca   5.959770   4.585917   3.326999   4.647028   3.539353
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.302416   0.000000
    23  H    7.952032   1.773292   0.000000
    24  H    8.124173   1.764841   1.777599   0.000000
    25  H    8.034567   2.494568   2.548562   3.102243   0.000000
    26  H    8.158223   2.513138   3.100352   2.549449   1.756128
    27  H    5.773302   4.886552   3.935147   4.755949   2.783703
    28  H    6.137543   4.117594   3.686217   2.681328   3.867264
    29  H    3.648934   6.278447   5.306625   4.907907   5.406981
    30  H    7.549350   6.608191   4.942968   6.379608   6.557725
    31  H    9.033045   7.772855   6.258620   7.824995   7.747421
    32  H    7.850721   8.379399   6.694483   8.069410   8.212194
    33  H    7.924409   7.138801   5.659489   7.329929   6.349634
    34  H    8.206563   8.788998   7.226392   8.828158   8.026743
    35  H    5.540710   6.251640   4.740906   6.061907   4.836454
    36  H    6.331407   9.750496   8.019572   9.287747   8.884694
    37  H    4.039281   9.896213   8.218740   9.150052   8.705250
    38  H    4.381871  10.055740   8.525739   8.624731   9.812362
    39  H    4.386511   9.202646   7.860308   7.617606   9.106454
    40  H    5.497571  10.834694   9.454067   9.257867  10.819092
    41  H    4.339165  11.180351   9.927920   9.576745  10.750580
    42  H    4.333916  11.882491  10.455035  10.384598  11.346117
    43  H    2.190787   8.415878   6.914472   7.109669   7.679478
    44  H    3.200357  11.951062  10.688598  10.543048  10.914097
    45  H    2.172098  11.035588   9.830539   9.881772   9.546824
    46  O    4.191401   9.057216   7.960597   8.588890   6.930976
    47  H    4.452254   9.740101   8.730315   9.236296   7.569739
    48  H    5.017062   9.240258   8.149124   8.940112   7.041580
    49  Ca   2.430670   7.880901   6.551542   7.079999   6.225345
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.815059   0.000000
    28  H    2.901503   4.215740   0.000000
    29  H    4.976751   4.246818   2.555404   0.000000
    30  H    7.671701   5.762019   7.203314   7.110433   0.000000
    31  H    9.035829   7.037922   8.876821   8.836547   1.774551
    32  H    9.336598   7.058274   8.647457   8.157703   1.777050
    33  H    7.844928   5.167860   8.015482   7.829233   2.537880
    34  H    9.461512   6.560986   9.322946   8.781620   3.099515
    35  H    6.096549   2.760385   5.912948   5.345482   3.672517
    36  H   10.003782   6.877498   9.082356   7.847183   3.945851
    37  H    9.543379   6.279968   8.211013   6.398049   5.443117
    38  H    9.860927   8.258432   7.382079   5.599062   6.952534
    39  H    8.863829   7.874196   6.163725   4.542276   7.386422
    40  H   10.614418   9.514918   7.913525   6.274363   8.386597
    41  H   10.390051   9.211458   7.622057   5.541267   9.552355
    42  H   11.240878   9.536898   8.623626   6.424226   9.224986
    43  H    7.813074   5.827859   5.553311   3.439718   6.105862
    44  H   10.728064   8.860875   8.302658   5.806876  10.229496
    45  H    9.552818   7.215383   7.625967   5.117472   9.632994
    46  O    7.596801   4.235900   7.053583   5.439788   7.976169
    47  H    8.101193   4.976681   7.520294   5.826250   8.935121
    48  H    7.897234   4.354606   7.640648   6.212205   7.939166
    49  Ca   6.730659   3.636686   5.493454   3.587927   6.385898
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768704   0.000000
    33  H    2.502316   3.100523   0.000000
    34  H    2.505067   2.556725   1.756545   0.000000
    35  H    4.766116   4.578919   2.812843   3.903228   0.000000
    36  H    4.247804   2.911210   3.854203   2.794880   4.216309
    37  H    6.337690   4.978010   5.404443   4.935918   4.247131
    38  H    8.366154   6.846652   8.528071   8.449975   7.218159
    39  H    8.988162   7.685340   9.028770   9.279313   7.416183
    40  H    9.832721   8.368935  10.134536  10.128476   8.775958
    41  H   11.111802   9.695436  10.870138  10.999565   8.957346
    42  H   10.621334   9.053727  10.463031  10.318616   8.795637
    43  H    7.686110   6.418091   7.117961   7.386910   5.158025
    44  H   11.700004  10.295204  10.908106  10.969092   8.693919
    45  H   11.044454   9.849441   9.752740   9.959999   7.288632
    46  O    9.082277   8.480151   7.017416   7.567397   4.508415
    47  H   10.057468   9.422827   7.993066   8.517137   5.478502
    48  H    8.885731   8.396720   6.685742   7.203273   4.400219
    49  Ca   7.766836   6.948506   6.160461   6.729215   3.505939
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.555760   0.000000
    38  H    6.295258   5.096713   0.000000
    39  H    7.448828   6.167335   1.784093   0.000000
    40  H    8.037278   6.833670   1.767705   1.768222   0.000000
    41  H    8.826152   6.982518   3.094177   2.536807   2.491836
    42  H    7.890022   6.070599   2.536427   3.094273   2.491831
    43  H    5.540527   3.857700   2.643141   2.689381   3.973086
    44  H    8.684178   6.319626   4.756709   4.732769   5.019602
    45  H    7.989534   5.487033   5.957712   5.940937   6.762106
    46  O    6.729718   4.989033   8.155181   8.227638   9.518916
    47  H    7.584743   5.694003   8.645604   8.662121   9.917687
    48  H    6.607212   5.131473   8.785512   8.960672  10.231968
    49  Ca   5.546854   3.715627   5.924188   5.930123   7.294210
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759886   0.000000
    43  H    3.815777   3.783198   0.000000
    44  H    2.891674   2.930008   4.217085   0.000000
    45  H    4.950824   4.970177   4.249704   2.551322   0.000000
    46  O    8.511004   8.441230   5.653160   6.886347   4.535308
    47  H    8.684398   8.667466   6.173315   6.811428   4.323804
    48  H    9.354121   9.188045   6.329803   7.746219   5.411445
    49  Ca   6.571011   6.565031   3.348933   5.589659   3.850186
                   46         47         48         49
    46  O    0.000000
    47  H    0.979745   0.000000
    48  H    0.978113   1.584273   0.000000
    49  Ca   2.387772   3.067856   3.057893   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.458898   -3.123766   -1.960627
      2          6           0        4.059979   -3.473729   -0.501446
      3          6           0        2.690609   -2.970109   -0.142628
      4          6           0        2.264488   -1.997711    0.747872
      5          7           0        1.517996   -3.419027   -0.763491
      6          6           0        0.449453   -2.731354   -0.259907
      7          7           0        0.864149   -1.844217    0.669843
      8          6           0        3.368916    3.783861   -2.165046
      9          6           0        3.363826    3.842029   -0.612388
     10          6           0        2.111619    3.260051   -0.019468
     11          6           0        1.854526    2.028426    0.558750
     12          7           0        0.868908    3.908416   -0.035778
     13          6           0       -0.075942    3.088161    0.516954
     14          7           0        0.486051    1.919551    0.892366
     15          6           0       -3.931688    0.117140   -3.451318
     16          6           0       -4.916844   -0.183574   -2.300390
     17          6           0       -4.234058   -0.283745   -0.962646
     18          6           0       -2.908343   -0.124268   -0.593712
     19          7           0       -4.898186   -0.583674    0.235447
     20          6           0       -3.996073   -0.601879    1.262849
     21          7           0       -2.759398   -0.322497    0.799577
     22          1           0        5.477108   -3.472335   -2.162420
     23          1           0        4.429983   -2.041548   -2.131718
     24          1           0        3.799485   -3.605604   -2.693911
     25          1           0        4.781388   -3.028277    0.191652
     26          1           0        4.116216   -4.560203   -0.351239
     27          1           0        2.872906   -1.423395    1.429010
     28          1           0        1.473248   -4.142058   -1.473109
     29          1           0       -0.569669   -2.898478   -0.573057
     30          1           0        3.283483    2.750772   -2.521765
     31          1           0        4.304667    4.201758   -2.550949
     32          1           0        2.544102    4.364963   -2.596663
     33          1           0        4.222527    3.282986   -0.224858
     34          1           0        3.494444    4.880586   -0.279806
     35          1           0        2.558568    1.231669    0.742313
     36          1           0        0.702132    4.842876   -0.393509
     37          1           0       -1.113670    3.362310    0.627615
     38          1           0       -3.419041    1.075287   -3.300651
     39          1           0       -3.179013   -0.674540   -3.552603
     40          1           0       -4.475341    0.179568   -4.399150
     41          1           0       -5.448094   -1.123107   -2.510754
     42          1           0       -5.684227    0.602996   -2.261740
     43          1           0       -2.075255    0.122909   -1.233429
     44          1           0       -5.893670   -0.760389    0.323267
     45          1           0       -4.265180   -0.811817    2.286586
     46          8           0       -0.158934   -0.110539    4.079897
     47          1           0       -0.724320   -0.542572    4.753384
     48          1           0        0.484898    0.459719    4.545721
     49         20           0       -0.516952   -0.138842    1.719288
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1820691      0.1353925      0.1087964
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1883.6522248688 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12431 LenP2D=   47985.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.87D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999957    0.005303    0.001894    0.007383 Ang=   1.06 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11727843     A.U. after   13 cycles
            NFock= 13  Conv=0.30D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12431 LenP2D=   47985.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000472627    0.000620126    0.000494995
      3        6          -0.000452365    0.000071702   -0.000450354
      4        6           0.000344214    0.000969235   -0.000345764
      5        7           0.000352858   -0.000270167    0.000377232
      6        6          -0.000447215   -0.000333786   -0.000233587
      7        7           0.001378050   -0.001238682    0.000770274
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000481333    0.000103854    0.000460299
     10        6           0.000199838   -0.000318037    0.000710263
     11        6           0.000018013   -0.001174739   -0.001122887
     12        7          -0.000063747    0.000225048   -0.000467551
     13        6          -0.000311669    0.000064309    0.000258036
     14        7           0.000289731    0.001088401   -0.000012455
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000261898   -0.000107426    0.000115214
     17        6          -0.000736605    0.000192916    0.000067430
     18        6          -0.001362384    0.000250039   -0.000158051
     19        7           0.000768046   -0.000337561    0.000272329
     20        6          -0.000354843    0.000634163    0.000647243
     21        7           0.001310779   -0.000908211   -0.000865297
     22        1          -0.000157015    0.000005030   -0.000022036
     23        1           0.000010639    0.000140111   -0.000007218
     24        1           0.000247606    0.000050775   -0.000016152
     25        1          -0.000207497   -0.000022682   -0.000164998
     26        1           0.000120064   -0.000300343    0.000209269
     27        1          -0.000173630   -0.000041920   -0.000183390
     28        1          -0.000039714   -0.000108155   -0.000002652
     29        1           0.000047707   -0.000108821   -0.000034264
     30        1          -0.000031640    0.000014030   -0.000014756
     31        1          -0.000115395    0.000000848    0.000092890
     32        1           0.000015106   -0.000026987    0.000008594
     33        1          -0.000023465   -0.000031269   -0.000072190
     34        1           0.000129278    0.000110881    0.000033833
     35        1           0.000104456   -0.000018446    0.000374634
     36        1          -0.000075813    0.000059660   -0.000138084
     37        1          -0.000013383    0.000099186   -0.000031189
     38        1          -0.000018059    0.000028854    0.000014787
     39        1          -0.000030752   -0.000028261    0.000020334
     40        1           0.000028483    0.000000713   -0.000004500
     41        1          -0.000036145   -0.000029459   -0.000038762
     42        1          -0.000050090    0.000079879   -0.000040698
     43        1           0.000056608    0.000079019    0.000091999
     44        1          -0.000035572   -0.000040365   -0.000023565
     45        1           0.000036288    0.000073262    0.000077914
     46        8           0.005243318    0.002212654   -0.003265100
     47        1          -0.001857903   -0.001808494    0.000893587
     48        1          -0.002061572    0.000145736    0.001136499
     49       20          -0.002715766    0.000143793    0.000755289
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005243318 RMS     0.000760824

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001684748 RMS     0.000380533
 Search for a local minimum.
 Step number  12 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -6.04D-04 DEPred=-4.04D-04 R= 1.49D+00
 TightC=F SS=  1.41D+00  RLast= 4.78D-01 DXNew= 2.0742D+00 1.4341D+00
 Trust test= 1.49D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00128   0.00230   0.00230   0.00231   0.00728
     Eigenvalues ---    0.00743   0.00899   0.01377   0.01402   0.01462
     Eigenvalues ---    0.01829   0.01855   0.01859   0.01907   0.01920
     Eigenvalues ---    0.01935   0.02041   0.02146   0.02211   0.02269
     Eigenvalues ---    0.02277   0.02282   0.02505   0.02737   0.02822
     Eigenvalues ---    0.03104   0.03309   0.03584   0.03896   0.04011
     Eigenvalues ---    0.04052   0.04689   0.04992   0.05307   0.05320
     Eigenvalues ---    0.05330   0.05343   0.05377   0.05442   0.05540
     Eigenvalues ---    0.05550   0.05569   0.05720   0.07038   0.08449
     Eigenvalues ---    0.08688   0.09380   0.09412   0.09425   0.11108
     Eigenvalues ---    0.11386   0.11684   0.12736   0.12868   0.12876
     Eigenvalues ---    0.12905   0.14438   0.15525   0.15693   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16002   0.16005   0.16017   0.16028
     Eigenvalues ---    0.16114   0.16449   0.19864   0.20668   0.21766
     Eigenvalues ---    0.22104   0.22728   0.22749   0.23231   0.23309
     Eigenvalues ---    0.23614   0.23963   0.24134   0.24469   0.24853
     Eigenvalues ---    0.24858   0.27407   0.27433   0.28054   0.31919
     Eigenvalues ---    0.32026   0.32358   0.33709   0.33719   0.33777
     Eigenvalues ---    0.33788   0.33879   0.33907   0.34022   0.34025
     Eigenvalues ---    0.34092   0.34100   0.34113   0.34208   0.34238
     Eigenvalues ---    0.34317   0.34569   0.35722   0.36040   0.36228
     Eigenvalues ---    0.36323   0.36361   0.36396   0.39255   0.39517
     Eigenvalues ---    0.40255   0.42583   0.42828   0.43045   0.45193
     Eigenvalues ---    0.45367   0.45424   0.45572   0.45590   0.46762
     Eigenvalues ---    0.49059   0.49572   0.49712   0.52332   0.52941
     Eigenvalues ---    0.54343   0.54767   0.568641000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-1.43159744D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.05776   -0.66564   -0.50496   -0.40993    0.52278
 Iteration  1 RMS(Cart)=  0.14914930 RMS(Int)=  0.00727890
 Iteration  2 RMS(Cart)=  0.01655893 RMS(Int)=  0.00023819
 Iteration  3 RMS(Cart)=  0.00018527 RMS(Int)=  0.00022795
 New curvilinear step failed, DQL= 2.64D-07 SP=-6.69D-02.
 ITry= 1 IFail=1 DXMaxC= 7.09D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14727116 RMS(Int)=  0.00680699
 Iteration  2 RMS(Cart)=  0.01427911 RMS(Int)=  0.00022252
 Iteration  3 RMS(Cart)=  0.00014211 RMS(Int)=  0.00021732
 New curvilinear step failed, DQL= 1.76D-07 SP=-9.02D-02.
 ITry= 2 IFail=1 DXMaxC= 6.84D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14507362 RMS(Int)=  0.00638398
 Iteration  2 RMS(Cart)=  0.01235686 RMS(Int)=  0.00021053
 Iteration  3 RMS(Cart)=  0.00011043 RMS(Int)=  0.00020784
 New curvilinear step failed, DQL= 1.17D-07 SP=-1.23D-01.
 ITry= 3 IFail=1 DXMaxC= 6.59D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14200470 RMS(Int)=  0.00596414
 Iteration  2 RMS(Cart)=  0.01087921 RMS(Int)=  0.00020105
 Iteration  3 RMS(Cart)=  0.00008626 RMS(Int)=  0.00019947
 New curvilinear step failed, DQL= 8.03D-08 SP=-1.48D-01.
 ITry= 4 IFail=1 DXMaxC= 6.35D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13850223 RMS(Int)=  0.00559791
 Iteration  2 RMS(Cart)=  0.00988456 RMS(Int)=  0.00019320
 Iteration  3 RMS(Cart)=  0.00007050 RMS(Int)=  0.00019213
 New curvilinear step failed, DQL= 5.70D-08 SP=-1.85D-01.
 ITry= 5 IFail=1 DXMaxC= 6.10D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13498523 RMS(Int)=  0.00525621
 Iteration  2 RMS(Cart)=  0.00901669 RMS(Int)=  0.00018648
 Iteration  3 RMS(Cart)=  0.00005776 RMS(Int)=  0.00018574
 New curvilinear step failed, DQL= 4.04D-08 SP=-2.26D-01.
 ITry= 6 IFail=1 DXMaxC= 5.85D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13142843 RMS(Int)=  0.00493801
 Iteration  2 RMS(Cart)=  0.00829313 RMS(Int)=  0.00018075
 Iteration  3 RMS(Cart)=  0.00004786 RMS(Int)=  0.00018020
 New curvilinear step failed, DQL= 2.98D-08 SP=-2.66D-01.
 ITry= 7 IFail=1 DXMaxC= 5.60D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12742696 RMS(Int)=  0.00461843
 Iteration  2 RMS(Cart)=  0.00772322 RMS(Int)=  0.00017583
 Iteration  3 RMS(Cart)=  0.00004056 RMS(Int)=  0.00017541
 New curvilinear step failed, DQL= 2.35D-08 SP=-2.60D-01.
 ITry= 8 IFail=1 DXMaxC= 5.36D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12344340 RMS(Int)=  0.00431415
 Iteration  2 RMS(Cart)=  0.00718415 RMS(Int)=  0.00017159
 Iteration  3 RMS(Cart)=  0.00003425 RMS(Int)=  0.00017127
 New curvilinear step failed, DQL= 1.84D-08 SP=-2.43D-01.
 ITry= 9 IFail=1 DXMaxC= 5.11D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11948179 RMS(Int)=  0.00402553
 Iteration  2 RMS(Cart)=  0.00667624 RMS(Int)=  0.00016790
 Iteration  3 RMS(Cart)=  0.00002885 RMS(Int)=  0.00016766
 New curvilinear step failed, DQL= 1.44D-08 SP=-2.24D-01.
 ITry=10 IFail=1 DXMaxC= 4.87D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03189240 RMS(Int)=  0.03435902 XScale=  4.99644609
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03189585 RMS(Int)=  0.02579764 XScale=  2.49537174
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03192456 RMS(Int)=  0.01734152 XScale=  1.66157389
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03204055 RMS(Int)=  0.00918331 XScale=  1.24506940
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03254811 RMS(Int)=  0.00274741 XScale=  0.99551467
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00650962 RMS(Int)=  0.00751797 XScale=  1.18592423
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00653474 RMS(Int)=  0.00584823 XScale=  1.13219740
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00657158 RMS(Int)=  0.00416114 XScale=  1.08320721
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00663452 RMS(Int)=  0.00242467 XScale=  1.03842032
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00679793 RMS(Int)=  0.00063491 XScale=  0.99758127
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00135959 RMS(Int)=  0.00201759 XScale=  1.03007623
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00136571 RMS(Int)=  0.00159627 XScale=  1.02191628
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00137434 RMS(Int)=  0.00115544 XScale=  1.01396749
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00138862 RMS(Int)=  0.00068806 XScale=  1.00629735
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00142496 RMS(Int)=  0.00024948 XScale=  0.99915599
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00020990 RMS(Int)=  0.00022464 XScale=  0.99983323
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000632 RMS(Int)=  0.00022450 XScale=  0.99986704
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001108 RMS(Int)=  0.00001577 XScale=  5.03167813
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001107 RMS(Int)=  0.00001193 XScale=  2.51646949
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001106 RMS(Int)=  0.00000815 XScale=  1.67807348
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001104 RMS(Int)=  0.00000457 XScale=  1.25886898
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001102 RMS(Int)=  0.00000236 XScale=  1.00729371
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000053 RMS(Int)=  0.00000236 XScale=  1.00732313
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39524   0.00060   0.00000   0.00000   0.00001  -6.39523
    Y1       -5.00426   0.00043   0.00000   0.00000   0.00002  -5.00424
    Z1        5.81252  -0.00018   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00032   0.00001   0.00000   0.00000  -3.86641
    Y8        7.95293  -0.00032   0.00000   0.00000  -0.00002   7.95291
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00037  -0.00001   0.00000  -0.00001   9.87685
   Y15        0.52825   0.00010   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00029   0.00000   0.00000   0.00000   4.60240
    R1        2.93414   0.00008  -0.00039   0.00083   0.00047   2.93461
    R2        2.06920   0.00013   0.00040   0.00023   0.00062   2.06983
    R3        2.07122   0.00014  -0.00152   0.00085  -0.00068   2.07054
    R4        2.07414   0.00015  -0.00062   0.00017  -0.00046   2.07368
    R5        2.83935   0.00039   0.00087   0.00057   0.00142   2.84077
    R6        2.06944   0.00023  -0.00136   0.00114  -0.00023   2.06921
    R7        2.07539   0.00027  -0.00038   0.00039   0.00001   2.07540
    R8        2.61857   0.00043   0.00093   0.00023   0.00099   2.61956
    R9        2.64698   0.00046   0.00021   0.00024   0.00049   2.64747
   R10        2.66619  -0.00003  -0.00619   0.00397  -0.00231   2.66388
   R11        2.03877   0.00019  -0.00068   0.00073   0.00003   2.03880
   R12        2.58297   0.00018   0.00312  -0.00118   0.00203   2.58500
   R13        1.91631   0.00007  -0.00073   0.00065  -0.00009   1.91622
   R14        2.55177   0.00011  -0.00403   0.00208  -0.00198   2.54980
   R15        2.03933   0.00006  -0.00123   0.00079  -0.00046   2.03887
   R16        4.59677   0.00056  -0.00374   0.00700   0.00316   4.59993
   R17        2.93617  -0.00008   0.00067   0.00009   0.00071   2.93688
   R18        2.07166  -0.00002  -0.00040  -0.00009  -0.00054   2.07112
   R19        2.06939   0.00013   0.00031   0.00020   0.00051   2.06990
   R20        2.07379   0.00000   0.00001  -0.00018  -0.00022   2.07357
   R21        2.83980   0.00037   0.00116  -0.00003   0.00117   2.84096
   R22        2.07016   0.00005  -0.00048   0.00025  -0.00028   2.06987
   R23        2.07550   0.00007  -0.00025  -0.00001  -0.00030   2.07519
   R24        2.61666   0.00080   0.00130   0.00047   0.00150   2.61816
   R25        2.64897  -0.00003   0.00039  -0.00067  -0.00021   2.64876
   R26        2.66972  -0.00021  -0.00460   0.00345  -0.00127   2.66845
   R27        2.03897  -0.00005  -0.00156   0.00042  -0.00120   2.03777
   R28        2.58490  -0.00026   0.00208  -0.00182   0.00046   2.58536
   R29        1.91693   0.00000  -0.00079   0.00051  -0.00031   1.91662
   R30        2.55107  -0.00001  -0.00500   0.00233  -0.00271   2.54836
   R31        2.03905   0.00002  -0.00067   0.00040  -0.00031   2.03875
   R32        4.60054   0.00038  -0.00243   0.00466   0.00215   4.60269
   R33        2.91875  -0.00040  -0.00063  -0.00009  -0.00081   2.91794
   R34        2.07315   0.00003  -0.00050   0.00014  -0.00036   2.07280
   R35        2.07314   0.00005  -0.00039   0.00018  -0.00021   2.07293
   R36        2.06823   0.00002   0.00041  -0.00016   0.00025   2.06847
   R37        2.84452   0.00016  -0.00266   0.00158  -0.00099   2.84353
   R38        2.07801   0.00000   0.00087  -0.00039   0.00048   2.07849
   R39        2.07789   0.00003   0.00032  -0.00020   0.00012   2.07801
   R40        2.61785   0.00041   0.00537  -0.00195   0.00370   2.62154
   R41        2.64997  -0.00014  -0.00551   0.00145  -0.00416   2.64581
   R42        2.67430  -0.00015  -0.00470   0.00030  -0.00422   2.67009
   R43        2.03913   0.00006  -0.00088   0.00030  -0.00059   2.03854
   R44        2.58395   0.00004   0.00103   0.00044   0.00131   2.58526
   R45        1.91780  -0.00002  -0.00043   0.00025  -0.00019   1.91761
   R46        2.55081  -0.00061  -0.00422   0.00250  -0.00173   2.54908
   R47        2.03927  -0.00009  -0.00091   0.00041  -0.00050   2.03877
   R48        4.59330   0.00021  -0.00766   0.00171  -0.00578   4.58752
   R49        1.85145  -0.00053  -0.00488   0.00094  -0.00394   1.84751
   R50        1.84837   0.00121  -0.00793   0.00688  -0.00105   1.84732
   R51        4.51224   0.00064   0.00708   0.00955   0.01663   4.52886
    A1        1.91809  -0.00004  -0.00240   0.00094  -0.00146   1.91663
    A2        1.94171  -0.00003   0.00178  -0.00126   0.00052   1.94223
    A3        1.95471  -0.00007   0.00010  -0.00039  -0.00030   1.95441
    A4        1.88608   0.00002  -0.00019   0.00006  -0.00012   1.88596
    A5        1.87108   0.00014  -0.00235   0.00253   0.00017   1.87126
    A6        1.88949   0.00000   0.00298  -0.00176   0.00122   1.89070
    A7        1.96388   0.00104   0.00363   0.00145   0.00501   1.96889
    A8        1.91119  -0.00028  -0.00052  -0.00035  -0.00090   1.91029
    A9        1.91596  -0.00039  -0.00075  -0.00192  -0.00260   1.91337
   A10        1.88904  -0.00024  -0.00143   0.00134  -0.00005   1.88899
   A11        1.92367  -0.00036  -0.00163  -0.00021  -0.00183   1.92184
   A12        1.85679   0.00018   0.00050  -0.00037   0.00012   1.85691
   A13        2.30359   0.00035   0.00103  -0.00011   0.00074   2.30433
   A14        2.15279  -0.00030   0.00004  -0.00032   0.00001   2.15279
   A15        1.82587  -0.00005  -0.00101   0.00015  -0.00088   1.82499
   A16        1.92412  -0.00004   0.00148  -0.00072   0.00079   1.92491
   A17        2.22165  -0.00003   0.00326  -0.00233   0.00084   2.22249
   A18        2.13735   0.00007  -0.00480   0.00296  -0.00194   2.13541
   A19        1.90700  -0.00009  -0.00215   0.00156  -0.00068   1.90631
   A20        2.18416   0.00000   0.00008  -0.00022  -0.00016   2.18400
   A21        2.19203   0.00009   0.00203  -0.00136   0.00068   2.19270
   A22        1.92210   0.00005   0.00056  -0.00044   0.00000   1.92209
   A23        2.15728  -0.00006   0.00152  -0.00172  -0.00016   2.15712
   A24        2.20378   0.00002  -0.00213   0.00225   0.00014   2.20393
   A25        1.84566   0.00014   0.00113  -0.00053   0.00063   1.84629
   A26        2.23437  -0.00156   0.00011  -0.00976  -0.01026   2.22412
   A27        2.19355   0.00141   0.00034   0.01126   0.01209   2.20564
   A28        1.93926  -0.00004   0.00128  -0.00105   0.00022   1.93948
   A29        1.91842   0.00003  -0.00208   0.00159  -0.00047   1.91795
   A30        1.95061   0.00003  -0.00154   0.00051  -0.00104   1.94957
   A31        1.88761  -0.00003   0.00105  -0.00081   0.00025   1.88786
   A32        1.88857   0.00000   0.00269  -0.00124   0.00145   1.89002
   A33        1.87714   0.00001  -0.00133   0.00098  -0.00036   1.87678
   A34        1.96331   0.00109  -0.00015   0.00147   0.00145   1.96475
   A35        1.90904  -0.00025   0.00132  -0.00059   0.00062   1.90966
   A36        1.91517  -0.00036  -0.00272  -0.00004  -0.00274   1.91244
   A37        1.89227  -0.00036  -0.00154   0.00020  -0.00137   1.89090
   A38        1.92392  -0.00036   0.00170  -0.00067   0.00099   1.92491
   A39        1.85690   0.00018   0.00151  -0.00048   0.00105   1.85795
   A40        2.29687   0.00062  -0.00083   0.00214   0.00102   2.29790
   A41        2.15916  -0.00058   0.00116  -0.00241  -0.00078   2.15838
   A42        1.82520  -0.00002  -0.00102   0.00081  -0.00028   1.82492
   A43        1.92517  -0.00030   0.00070  -0.00145  -0.00054   1.92463
   A44        2.22271   0.00002   0.00159  -0.00086   0.00069   2.22340
   A45        2.13527   0.00027  -0.00260   0.00230  -0.00035   2.13493
   A46        1.90742   0.00003  -0.00185   0.00132  -0.00058   1.90684
   A47        2.18455  -0.00003   0.00028  -0.00027  -0.00004   2.18451
   A48        2.19117   0.00000   0.00154  -0.00102   0.00050   2.19168
   A49        1.92188   0.00010   0.00097  -0.00036   0.00053   1.92241
   A50        2.15723  -0.00013   0.00190  -0.00236  -0.00038   2.15685
   A51        2.20407   0.00003  -0.00292   0.00271  -0.00015   2.20392
   A52        1.84509   0.00019   0.00121  -0.00030   0.00086   1.84595
   A53        2.14653  -0.00088  -0.01813  -0.01041  -0.02948   2.11706
   A54        2.28480   0.00068   0.01844   0.01167   0.03086   2.31566
   A55        1.94524   0.00003   0.00099  -0.00060   0.00039   1.94563
   A56        1.94540   0.00001   0.00003  -0.00046  -0.00043   1.94497
   A57        1.91729  -0.00004  -0.00334   0.00162  -0.00172   1.91557
   A58        1.89899  -0.00001   0.00142  -0.00024   0.00118   1.90018
   A59        1.87679   0.00000   0.00059  -0.00022   0.00037   1.87715
   A60        1.87759   0.00001   0.00033  -0.00007   0.00026   1.87785
   A61        1.96695   0.00049  -0.00076   0.00065   0.00018   1.96713
   A62        1.90916  -0.00012  -0.00057  -0.00029  -0.00094   1.90821
   A63        1.90928  -0.00013   0.00072  -0.00096  -0.00033   1.90895
   A64        1.90953  -0.00018  -0.00061   0.00088   0.00019   1.90972
   A65        1.91021  -0.00019   0.00144  -0.00019   0.00116   1.91137
   A66        1.85538   0.00010  -0.00020  -0.00013  -0.00029   1.85508
   A67        2.29577   0.00109  -0.00322  -0.00049  -0.00329   2.29247
   A68        2.16362  -0.00126   0.00251  -0.00012   0.00197   2.16560
   A69        1.82380   0.00017   0.00071   0.00061   0.00131   1.82511
   A70        1.92495  -0.00040  -0.00238   0.00016  -0.00232   1.92262
   A71        2.22348   0.00009   0.00032  -0.00102  -0.00065   2.22284
   A72        2.13472   0.00030   0.00206   0.00090   0.00300   2.13772
   A73        1.90959  -0.00023  -0.00085   0.00012  -0.00068   1.90890
   A74        2.18430   0.00015   0.00022   0.00064   0.00083   2.18513
   A75        2.18930   0.00008   0.00063  -0.00075  -0.00015   2.18915
   A76        1.92176   0.00016   0.00053  -0.00129  -0.00065   1.92112
   A77        2.15420  -0.00011   0.00076  -0.00107  -0.00038   2.15382
   A78        2.20722  -0.00005  -0.00127   0.00236   0.00103   2.20825
   A79        1.84467   0.00029   0.00197   0.00043   0.00232   1.84700
   A80        2.04771  -0.00152   0.01204   0.00176   0.01446   2.06217
   A81        2.39059   0.00123  -0.01387  -0.00205  -0.01658   2.37400
   A82        1.88553   0.00068   0.01455   0.00013   0.01513   1.90066
   A83        2.19918   0.00115   0.01742   0.02554   0.04342   2.24260
   A84        2.18516  -0.00155  -0.03293  -0.01752  -0.04999   2.13516
   A85        1.78473   0.00031  -0.00731   0.00488  -0.00326   1.78147
   A86        1.88346  -0.00088   0.01453   0.00003   0.01517   1.89863
   A87        1.92804   0.00080   0.02493   0.01424   0.03949   1.96753
   A88        1.89173  -0.00002   0.03188   0.01186   0.04372   1.93545
   A89        1.83797  -0.00011  -0.00917  -0.00416  -0.01311   1.82486
   A90        2.10982  -0.00002  -0.04950  -0.02251  -0.07222   2.03760
    D1        3.10000   0.00005  -0.00863   0.01644   0.00777   3.10776
    D2        0.99841  -0.00013  -0.00890   0.01403   0.00516   1.00357
    D3       -1.03400   0.00003  -0.00878   0.01578   0.00702  -1.02699
    D4        1.01181   0.00008  -0.00797   0.01655   0.00854   1.02036
    D5       -1.08977  -0.00011  -0.00823   0.01414   0.00594  -1.08384
    D6       -3.12218   0.00006  -0.00811   0.01589   0.00780  -3.11439
    D7       -1.10547   0.00015  -0.01312   0.01998   0.00683  -1.09864
    D8        3.07613  -0.00003  -0.01338   0.01757   0.00422   3.08035
    D9        1.04372   0.00014  -0.01326   0.01932   0.00608   1.04980
   D10       -1.97264   0.00005   0.00935   0.02936   0.03890  -1.93374
   D11        1.11483   0.00012   0.01402   0.02115   0.03528   1.15010
   D12        0.14166   0.00020   0.01009   0.03076   0.04094   0.18260
   D13       -3.05406   0.00027   0.01476   0.02256   0.03731  -3.01675
   D14        2.16567   0.00007   0.00899   0.03097   0.04006   2.20573
   D15       -1.03004   0.00015   0.01366   0.02277   0.03643  -0.99361
   D16        3.08717  -0.00002   0.00340   0.00104   0.00428   3.09145
   D17       -0.06608  -0.00003  -0.00567  -0.00770  -0.01333  -0.07941
   D18       -0.00771  -0.00008  -0.00068   0.00813   0.00740  -0.00031
   D19        3.12223  -0.00008  -0.00975  -0.00061  -0.01021   3.11201
   D20       -3.09527  -0.00007  -0.00198  -0.01049  -0.01246  -3.10773
   D21        0.04833  -0.00001   0.00228   0.00198   0.00431   0.05264
   D22        0.00475   0.00000   0.00158  -0.01679  -0.01520  -0.01045
   D23       -3.13483   0.00007   0.00585  -0.00432   0.00156  -3.13327
   D24        0.00784   0.00013  -0.00048   0.00343   0.00306   0.01090
   D25       -2.99042   0.00004  -0.01337  -0.00495  -0.01769  -3.00811
   D26       -3.12276   0.00013   0.00805   0.01172   0.01962  -3.10315
   D27        0.16216   0.00004  -0.00484   0.00334  -0.00113   0.16103
   D28        0.00000   0.00008  -0.00200   0.01996   0.01804   0.01803
   D29       -3.13448  -0.00002  -0.00342   0.00521   0.00183  -3.13265
   D30        3.13957   0.00002  -0.00632   0.00742   0.00116   3.14074
   D31        0.00510  -0.00009  -0.00773  -0.00733  -0.01504  -0.00995
   D32       -0.00469  -0.00013   0.00151  -0.01421  -0.01281  -0.01750
   D33        2.99791  -0.00035   0.01335  -0.00828   0.00529   3.00320
   D34        3.12955  -0.00002   0.00304   0.00102   0.00393   3.13348
   D35       -0.15103  -0.00024   0.01489   0.00694   0.02203  -0.12900
   D36        0.97985   0.00001  -0.13916  -0.04850  -0.18774   0.79211
   D37        2.97254  -0.00022  -0.10078  -0.03301  -0.13396   2.83858
   D38       -0.96939  -0.00032  -0.13485  -0.05161  -0.18644  -1.15583
   D39       -1.99167   0.00006  -0.15415  -0.05706  -0.21115  -2.20282
   D40        0.00102  -0.00016  -0.11577  -0.04157  -0.15737  -0.15635
   D41        2.34228  -0.00027  -0.14985  -0.06017  -0.20985   2.13243
   D42       -1.03603  -0.00003  -0.00200   0.00125  -0.00070  -1.03673
   D43        1.06778   0.00006  -0.00310   0.00205  -0.00105   1.06673
   D44        3.09863  -0.00006  -0.00207   0.00111  -0.00099   3.09764
   D45       -3.12478   0.00001  -0.00277   0.00189  -0.00084  -3.12562
   D46       -1.02097   0.00010  -0.00387   0.00269  -0.00119  -1.02216
   D47        1.00988  -0.00002  -0.00284   0.00175  -0.00113   1.00875
   D48        1.07550  -0.00004   0.00127  -0.00072   0.00059   1.07609
   D49       -3.10388   0.00005   0.00017   0.00008   0.00024  -3.10364
   D50       -1.07303  -0.00007   0.00120  -0.00086   0.00030  -1.07273
   D51        1.76102   0.00011  -0.00344   0.00222  -0.00140   1.75961
   D52       -1.30256  -0.00014   0.00813  -0.00869  -0.00068  -1.30324
   D53       -0.35242  -0.00003  -0.00397   0.00190  -0.00217  -0.35459
   D54        2.86718  -0.00028   0.00759  -0.00902  -0.00145   2.86573
   D55       -2.37854   0.00015  -0.00585   0.00272  -0.00319  -2.38174
   D56        0.84107  -0.00010   0.00571  -0.00819  -0.00247   0.83859
   D57       -3.07535   0.00002   0.00770  -0.00302   0.00466  -3.07069
   D58        0.05804  -0.00023  -0.00518  -0.00437  -0.00974   0.04829
   D59       -0.00080   0.00021  -0.00215   0.00624   0.00401   0.00321
   D60        3.13259  -0.00004  -0.01503   0.00488  -0.01039   3.12220
   D61        3.08548  -0.00004  -0.00465   0.00136  -0.00322   3.08226
   D62       -0.06607   0.00006  -0.01590   0.00423  -0.01170  -0.07777
   D63        0.00414  -0.00027   0.00437  -0.00716  -0.00272   0.00142
   D64        3.13578  -0.00017  -0.00688  -0.00430  -0.01121   3.12457
   D65       -0.00281  -0.00007  -0.00082  -0.00304  -0.00385  -0.00666
   D66        3.02640  -0.00007   0.01338   0.00591   0.01870   3.04510
   D67       -3.13668   0.00017   0.01136  -0.00176   0.00969  -3.12700
   D68       -0.10747   0.00017   0.02556   0.00720   0.03223  -0.07524
   D69       -0.00618   0.00024  -0.00512   0.00563   0.00041  -0.00577
   D70        3.13230   0.00011   0.00042   0.00376   0.00403   3.13633
   D71       -3.13777   0.00014   0.00620   0.00274   0.00894  -3.12883
   D72        0.00070   0.00001   0.01174   0.00088   0.01256   0.01326
   D73        0.00544  -0.00010   0.00361  -0.00161   0.00205   0.00749
   D74       -3.01136   0.00005  -0.00829  -0.00944  -0.01828  -3.02964
   D75       -3.13294   0.00003  -0.00222   0.00033  -0.00169  -3.13462
   D76        0.13345   0.00019  -0.01412  -0.00750  -0.02201   0.11144
   D77       -0.51484  -0.00020   0.13050   0.05346   0.18419  -0.33065
   D78       -2.50144   0.00065   0.10491   0.04662   0.15098  -2.35046
   D79        1.50099   0.00076   0.15166   0.06958   0.22142   1.72240
   D80        2.48341  -0.00029   0.14620   0.06343   0.20981   2.69322
   D81        0.49681   0.00057   0.12061   0.05660   0.17660   0.67341
   D82       -1.78394   0.00068   0.16736   0.07956   0.24704  -1.53691
   D83       -1.06364   0.00000  -0.00171   0.00191   0.00020  -1.06344
   D84        3.09129  -0.00002  -0.00002   0.00055   0.00051   3.09180
   D85        1.06555   0.00000   0.00014   0.00142   0.00158   1.06713
   D86        1.06181   0.00002   0.00084   0.00085   0.00169   1.06350
   D87       -1.06644  -0.00001   0.00253  -0.00051   0.00200  -1.06444
   D88       -3.09218   0.00001   0.00269   0.00036   0.00307  -3.08911
   D89        3.14123   0.00001  -0.00090   0.00152   0.00062  -3.14133
   D90        1.01298  -0.00001   0.00079   0.00016   0.00093   1.01391
   D91       -1.01276   0.00001   0.00095   0.00103   0.00200  -1.01076
   D92        0.03021   0.00001  -0.00507   0.00203  -0.00303   0.02718
   D93       -3.11106   0.00002   0.00117  -0.00155  -0.00038  -3.11145
   D94        2.15825   0.00006  -0.00675   0.00273  -0.00398   2.15427
   D95       -0.98303   0.00007  -0.00051  -0.00086  -0.00133  -0.98436
   D96       -2.09846  -0.00002  -0.00650   0.00296  -0.00357  -2.10203
   D97        1.04345  -0.00001  -0.00026  -0.00062  -0.00092   1.04253
   D98       -3.14055   0.00004   0.00334   0.00390   0.00719  -3.13336
   D99        0.00969   0.00000   0.00212  -0.00193   0.00018   0.00987
   D100       0.00077   0.00003  -0.00205   0.00697   0.00493   0.00570
   D101      -3.13217   0.00000  -0.00327   0.00114  -0.00209  -3.13426
   D102       3.13893   0.00006  -0.00471   0.00209  -0.00266   3.13627
   D103      -0.00152   0.00000  -0.00832   0.00120  -0.00716  -0.00868
   D104      -0.00242   0.00006   0.00007  -0.00069  -0.00061  -0.00302
   D105       3.14031   0.00000  -0.00354  -0.00158  -0.00510   3.13521
   D106       0.00114  -0.00011   0.00327  -0.01069  -0.00744  -0.00630
   D107       3.12407  -0.00006   0.01067  -0.00510   0.00561   3.12968
   D108       3.13460  -0.00008   0.00439  -0.00523  -0.00085   3.13376
   D109      -0.02565  -0.00003   0.01180   0.00037   0.01220  -0.01345
   D110       0.00329  -0.00014   0.00201  -0.00614  -0.00413  -0.00084
   D111      -3.13931  -0.00004  -0.00380   0.00079  -0.00300   3.14088
   D112      -3.13945  -0.00008   0.00564  -0.00525   0.00038  -3.13906
   D113       0.00114   0.00002  -0.00017   0.00169   0.00151   0.00266
   D114      -0.00268   0.00015  -0.00317   0.01012   0.00696   0.00429
   D115      -3.11997   0.00014  -0.01298   0.00276  -0.01021  -3.13018
   D116       3.13996   0.00005   0.00287   0.00292   0.00579  -3.13744
   D117       0.02266   0.00003  -0.00694  -0.00444  -0.01138   0.01128
   D118      -1.06714   0.00014  -0.01903  -0.01121  -0.02993  -1.09707
   D119       0.85333   0.00006  -0.00475  -0.00005  -0.00462   0.84871
   D120       2.97449  -0.00012  -0.02613  -0.01213  -0.03872   2.93577
   D121       2.04812   0.00017  -0.00841  -0.00325  -0.01137   2.03675
   D122      -2.31460   0.00010   0.00586   0.00790   0.01394  -2.30066
   D123      -0.19343  -0.00009  -0.01551  -0.00418  -0.02017  -0.21360
   D124      -1.71578   0.00168   0.05267   0.05677   0.10935  -1.60643
   D125       2.65276   0.00105   0.05486   0.04717   0.10305   2.75581
   D126       0.50581   0.00119   0.05488   0.05076   0.10465   0.61045
   D127       1.62163  -0.00041   0.03285  -0.00262   0.03019   1.65182
   D128      -0.29302  -0.00105   0.03504  -0.01221   0.02389  -0.26913
   D129      -2.43997  -0.00091   0.03506  -0.00863   0.02549  -2.41449
         Item               Value     Threshold  Converged?
 Maximum Force            0.001692     0.000450     NO 
 RMS     Force            0.000382     0.000300     NO 
 Maximum Displacement     0.709852     0.001800     NO 
 RMS     Displacement     0.159488     0.001200     NO 
 Predicted change in Energy=-5.670468D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384208   -2.648132    3.075850
      2          6           0       -3.441966   -2.967230    1.557156
      3          6           0       -2.177454   -2.594335    0.834813
      4          6           0       -1.897298   -1.606034   -0.095967
      5          7           0       -0.945727   -3.220968    1.064870
      6          6           0        0.012431   -2.629809    0.287905
      7          7           0       -0.527944   -1.623382   -0.430212
      8          6           0       -2.046016    4.208497    2.700645
      9          6           0       -2.542408    4.057020    1.235733
     10          6           0       -1.496151    3.470014    0.329697
     11          6           0       -1.319204    2.187245   -0.162970
     12          7           0       -0.382639    4.182912   -0.135624
     13          6           0        0.411773    3.347915   -0.872803
     14          7           0       -0.123417    2.110688   -0.910109
     15          6           0        5.226601    0.279537    2.435484
     16          6           0        5.898107   -0.116202    1.102537
     17          6           0        4.915318   -0.232432   -0.030970
     18          6           0        3.545305   -0.020297   -0.081512
     19          7           0        5.261378   -0.611375   -1.333632
     20          6           0        4.138933   -0.624823   -2.115637
     21          7           0        3.061481   -0.271283   -1.385101
     22          1           0       -4.339203   -2.906192    3.546046
     23          1           0       -3.195952   -1.583141    3.251565
     24          1           0       -2.603803   -3.225528    3.587457
     25          1           0       -4.271997   -2.418156    1.100494
     26          1           0       -3.659084   -4.034022    1.412332
     27          1           0       -2.593715   -0.918425   -0.550046
     28          1           0       -0.796555   -4.000906    1.695492
     29          1           0        1.046293   -2.938180    0.277212
     30          1           0       -1.753297    3.239445    3.120701
     31          1           0       -2.845422    4.623456    3.323969
     32          1           0       -1.186791    4.887461    2.769748
     33          1           0       -3.421830    3.404384    1.214935
     34          1           0       -2.870767    5.033581    0.855697
     35          1           0       -1.958678    1.332705   -0.009166
     36          1           0       -0.206189    5.167016    0.034863
     37          1           0        1.329907    3.660754   -1.345133
     38          1           0        4.732800    1.256212    2.361960
     39          1           0        4.488494   -0.468438    2.750165
     40          1           0        5.982614    0.350382    3.223870
     41          1           0        6.424194   -1.073666    1.230027
     42          1           0        6.667429    0.626767    0.846928
     43          1           0        2.900979    0.291520    0.725528
     44          1           0        6.199612   -0.837283   -1.647337
     45          1           0        4.147488   -0.885323   -3.162551
     46          8           0       -0.025243   -0.017746   -4.083481
     47          1           0        0.339091   -0.531049   -4.831544
     48          1           0       -0.701665    0.600712   -4.423460
     49         20           0        0.682735   -0.010964   -1.793880
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552930   0.000000
     3  C    2.545859   1.503270   0.000000
     4  C    3.654762   2.640391   1.386209   0.000000
     5  N    3.212222   2.556939   1.400981   2.204777   0.000000
     6  C    4.394329   3.695633   2.257424   2.200576   1.367922
     7  N    4.636899   3.774531   2.294324   1.409664   2.227577
     8  C    6.996063   7.399142   7.055291   6.453830   7.686569
     9  C    7.003836   7.088907   6.673414   5.853185   7.453032
    10  C    6.966909   6.836005   6.123369   5.109636   6.753717
    11  C    6.175360   5.833830   4.959403   3.837663   5.558404
    12  N    8.123185   7.959241   7.077725   5.983950   7.521682
    13  C    8.121201   7.786980   6.703013   5.520589   6.981949
    14  N    7.011918   6.548696   5.422275   4.198036   5.744850
    15  C    9.117421   9.298227   8.101934   7.791891   7.227016
    16  C    9.821711   9.776093   8.451480   8.026478   7.515255
    17  C    9.185318   8.935629   7.525662   6.950018   6.669638
    18  C    8.055594   7.758324   6.341553   5.668924   5.632749
    19  N    9.916555   9.468627   7.998156   7.332653   7.147793
    20  C    9.361782   8.743358   7.244369   6.440336   6.535240
    21  N    8.191239   7.630192   6.145814   5.294612   5.546234
    22  H    1.095306   2.182761   3.481551   4.573573   4.215566
    23  H    1.095683   2.201647   2.810791   3.590682   3.539438
    24  H    1.097343   2.211642   2.856086   4.085281   3.018721
    25  H    2.177864   1.094977   2.118663   2.780333   3.421965
    26  H    2.182553   1.098253   2.145100   3.357675   2.853786
    27  H    4.094372   3.058992   2.213545   1.078884   3.259682
    28  H    3.229758   2.843558   2.150835   3.186905   1.014020
    29  H    5.248414   4.667288   3.289635   3.252477   2.160676
    30  H    6.109455   6.619599   6.279983   5.817762   6.827558
    31  H    7.295741   7.816394   7.664111   7.169481   8.381370
    32  H    7.855412   8.261500   7.791192   7.133206   8.289231
    33  H    6.332249   6.380830   6.138208   5.398792   7.074525
    34  H    8.012579   8.051788   7.659388   6.777743   8.478627
    35  H    5.234168   4.810712   4.022662   2.940662   4.787020
    36  H    8.967940   8.885584   8.047632   6.982205   8.483285
    37  H    9.031612   8.667423   7.495324   6.301931   7.638372
    38  H    9.035450   9.236448   8.056706   7.628372   7.346649
    39  H    8.175365   8.399967   7.254164   7.083286   6.320396
    40  H    9.836176  10.129521   8.998093   8.771653   8.088123
    41  H   10.103997  10.051553   8.743969   8.443276   7.678146
    42  H   10.804095  10.752726   9.413162   8.901068   8.533037
    43  H    7.325923   7.179415   5.842139   5.224847   5.220141
    44  H   10.836848  10.381015   8.911988   8.279956   8.005866
    45  H    9.937384   9.176589   7.674929   6.816363   7.019058
    46  O    8.334122   7.224281   5.954867   4.682683   6.132980
    47  H    8.992879   7.813249   6.534352   5.346282   6.607127
    48  H    8.601783   7.483797   6.327378   5.002646   6.692277
    49  Ca   6.870877   6.081292   4.665246   3.476167   4.596572
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349293   0.000000
     8  C    7.537967   6.790996   0.000000
     9  C    7.220751   6.253031   1.554129   0.000000
    10  C    6.283742   5.239998   2.543443   1.503373   0.000000
    11  C    5.018023   3.901076   3.579665   2.636030   1.385470
    12  N    6.837296   5.815578   3.288145   2.561459   1.401662
    13  C    6.102450   5.078656   4.421635   3.698099   2.258559
    14  N    4.891422   3.786453   4.597252   3.774170   2.295492
    15  C    6.345389   6.704335   8.270308   8.721598   7.733620
    16  C    6.451591   6.776064   9.185100   9.416783   8.254289
    17  C    5.466937   5.632339   8.697341   8.696068   7.412498
    18  C    4.407632   4.391222   7.542278   7.444454   6.145539
    19  N    5.852769   5.946139   9.638701   9.449583   8.067751
    20  C    5.179286   5.061375   9.209297   8.819957   7.382515
    21  N    4.202178   3.952715   7.927690   7.550267   6.140834
    22  H    5.443215   5.655257   7.522779   7.553300   7.686602
    23  H    4.491382   4.547018   5.930341   6.025123   6.079557
    24  H    4.252834   4.797680   7.507482   7.653096   7.527960
    25  H    4.365938   4.122215   7.171332   6.703556   6.555150
    26  H    4.088542   4.360068   8.497109   8.169645   7.884221
    27  H    3.228466   2.186032   6.095268   5.286463   4.608361
    28  H    2.125009   3.200529   8.364555   8.257696   7.626891
    29  H    1.078925   2.169647   8.155391   7.920250   6.894327
    30  H    6.752086   6.144718   1.095990   2.200961   2.812292
    31  H    8.366293   7.647717   1.095342   2.184811   3.480894
    32  H    8.006686   7.284567   1.097286   2.209193   2.838787
    33  H    7.004642   6.029885   2.178714   1.095330   2.120422
    34  H    8.207482   7.173391   2.182845   1.098144   2.147321
    35  H    4.435655   3.311001   3.952326   3.051623   2.212883
    36  H    7.803993   6.813907   3.377887   2.851684   2.151917
    37  H    6.631270   5.675455   5.297659   4.670408   3.290599
    38  H    6.456372   6.615415   7.401557   7.876647   6.915985
    39  H    5.547017   6.050897   8.035919   8.497462   7.562146
    40  H    7.290029   7.722398   8.922876   9.506201   8.604666
    41  H    6.664824   7.168738  10.090016  10.330727   9.175374
    42  H    7.430128   7.646415   9.601520   9.835593   8.660001
    43  H    4.131511   4.093910   6.611849   6.638505   5.440061
    44  H    6.726033   6.881813  10.599774  10.425411   9.038044
    45  H    5.661058   5.465352   9.933960   9.408845   7.938226
    46  O    5.092476   4.022082   8.244332   7.157784   5.814137
    47  H    5.542586   4.616997   9.213354   8.134203   6.783438
    48  H    5.757010   4.574144   8.097916   6.881922   5.608618
    49  Ca   3.411962   2.434179   6.741713   6.010707   4.623239
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204673   0.000000
    13  C    2.201657   1.368116   0.000000
    14  N    1.412084   2.227360   1.348536   0.000000
    15  C    7.296498   7.301405   6.598657   6.570297   0.000000
    16  C    7.680947   7.711238   6.782473   6.728190   1.544110
    17  C    6.688910   6.897432   5.814593   5.626007   2.538189
    18  C    5.342595   5.753142   4.667978   4.322869   3.041698
    19  N    7.246156   7.501689   6.277500   6.048555   3.873134
    20  C    6.442972   6.890528   5.587397   5.206145   4.765878
    21  N    5.169948   5.767409   4.514643   4.005369   4.425835
    22  H    6.987153   8.914285   9.011762   7.924598  10.143315
    23  H    5.421905   7.255009   7.371662   6.356444   8.664581
    24  H    6.709249   8.583699   8.496927   7.406458   8.656082
    25  H    5.614717   7.760746   7.686298   6.462481   9.964092
    26  H    6.830870   8.980493   8.734227   7.460036   9.930209
    27  H    3.379260   5.575324   5.228651   3.925245   8.456113
    28  H    6.482303   8.396379   7.877903   6.677862   7.426183
    29  H    5.662096   7.274767   6.421849   5.316863   5.699721
    30  H    3.475350   3.656841   4.543937   4.491996   7.612461
    31  H    4.519205   4.269446   5.463444   5.625898   9.209593
    32  H    3.988676   3.095842   4.265417   4.731023   7.904195
    33  H    2.793042   3.415669   4.365586   4.131463   9.276302
    34  H    3.398037   2.810184   4.074831   4.382842   9.521767
    35  H    1.078343   3.259382   3.228928   2.187496   7.662488
    36  H    3.187001   1.014230   2.124820   3.200151   7.691921
    37  H    3.253693   2.160642   1.078858   2.168894   6.396086
    38  H    6.623356   6.400876   5.788798   5.917720   1.096877
    39  H    7.019143   7.327399   6.656583   6.428003   1.096947
    40  H    8.255985   8.154197   7.536724   7.581034   1.094590
    41  H    8.516701   8.708019   7.753804   7.588907   2.172214
    42  H    8.200078   7.957074   7.035293   7.169714   2.172571
    43  H    4.710960   5.163977   4.253512   3.889943   2.886626
    44  H    8.239156   8.415085   7.184349   7.015321   4.343208
    45  H    6.951466   7.441192   6.092522   5.682448   5.818881
    46  O    4.680462   5.775711   4.671950   3.822324   8.376584
    47  H    5.651075   6.692831   5.542858   4.750825   8.795141
    48  H    4.588051   5.596380   4.625368   3.867561   9.071527
    49  Ca   3.391128   4.633943   3.493404   2.435640   6.214389
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504733   0.000000
    18  C    2.635687   1.387261   0.000000
    19  N    2.566231   1.400102   2.205013   0.000000
    20  C    3.702707   2.258890   2.203523   1.368063   0.000000
    21  N    3.776088   2.296060   1.412949   2.226625   1.348917
    22  H   10.888402  10.275709   9.146203  11.011294  10.446918
    23  H    9.458972   8.853935   7.680913   9.669271   9.139244
    24  H    9.387502   8.865033   7.845149   9.639086   9.206163
    25  H   10.427368   9.511275   8.261784  10.003732   9.181682
    26  H   10.333692   9.489762   8.381216   9.941301   9.212941
    27  H    8.688247   7.558149   6.222036   7.900049   6.918514
    28  H    7.762797   7.057447   6.152620   7.573840   7.090957
    29  H    5.673167   4.731321   3.858469   5.076985   4.543321
    30  H    8.595192   8.152140   6.996804   9.158360   8.778962
    31  H   10.190605   9.750095   8.602508  10.715265  10.291500
    32  H    8.832441   8.443522   7.389757   9.415615   9.089313
    33  H    9.963352   9.180781   7.870844   9.900485   9.191972
    34  H   10.172234   9.441409   8.221072  10.138564   9.485898
    35  H    8.066244   7.049961   5.668305   7.593607   6.741661
    36  H    8.143387   7.442326   6.402771   8.071980   7.553154
    37  H    6.412873   5.453357   4.478266   5.805832   5.181745
    38  H    2.197181   2.824090   3.001695   4.174287   4.892836
    39  H    2.196760   2.823577   3.018084   4.158747   4.880849
    40  H    2.173682   3.474590   4.123521   4.713383   5.732410
    41  H    1.099890   2.138807   3.334325   2.852754   4.076438
    42  H    1.099635   2.139818   3.320896   2.874860   4.091035
    43  H    3.048139   2.214583   1.078749   3.259884   3.231785
    44  H    2.858788   2.151255   3.188200   1.014755   2.123874
    45  H    4.674098   3.289777   3.256332   2.158875   1.078871
    46  O    7.873408   6.393597   5.363262   5.988524   4.645569
    47  H    8.141749   6.639017   5.753563   6.039102   4.671589
    48  H    8.637569   7.179039   6.105319   6.824520   5.500852
    49  Ca   5.966608   4.590388   3.335655   4.640720   3.525004
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.275186   0.000000
    23  H    7.897791   1.773190   0.000000
    24  H    8.096254   1.765023   1.777892   0.000000
    25  H    8.035368   2.494679   2.546022   3.101566   0.000000
    26  H    8.194500   2.507448   3.099046   2.549206   1.756112
    27  H    5.753030   4.876055   3.905993   4.737273   2.791075
    28  H    6.187453   4.144069   3.744871   2.728898   3.864947
    29  H    3.733176   6.299990   5.355330   4.935939   5.406703
    30  H    7.470578   6.681069   5.035446   6.537362   6.514103
    31  H    9.001406   7.679603   6.216910   7.857122   7.520855
    32  H    7.869131   8.442830   6.792465   8.276302   8.104132
    33  H    7.893290   6.789627   5.392059   7.088990   5.885393
    34  H    8.267667   8.510833   7.044640   8.703257   7.586287
    35  H    5.446831   6.022846   4.545918   5.842035   4.544419
    36  H    6.501466   9.725580   8.052980   9.423603   8.671863
    37  H    4.296610   9.959278   8.313331   9.339454   8.620647
    38  H    4.378014  10.051314   8.468674   8.684099   9.807071
    39  H    4.379002   9.192623   7.781047   7.655278   9.125186
    40  H    5.492003  10.828157   9.380051   9.308377  10.831924
    41  H    4.334807  11.161219   9.843444   9.575631  10.781138
    42  H    4.334894  11.870678  10.390008  10.407037  11.358120
    43  H    2.190265   8.402435   6.860597   7.131822   7.676883
    44  H    3.199530  11.929720  10.622249  10.516981  10.940947
    45  H    2.171586  11.005141   9.775171   9.829502   9.560903
    46  O    4.107725   9.228383   8.142896   8.705293   7.118320
    47  H    4.399643   9.884926   8.884823   9.316675   7.746766
    48  H    4.914598   9.436264   8.360424   9.079264   7.237050
    49  Ca   2.427611   7.881436   6.555340   7.077680   6.222648
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.833130   0.000000
    28  H    2.876691   4.215911   0.000000
    29  H    4.962857   4.244223   2.556754   0.000000
    30  H    7.710633   5.609685   7.441052   7.354332   0.000000
    31  H    8.903276   6.766372   9.012736   9.033633   1.774695
    32  H    9.356692   6.834382   8.961550   8.511174   1.777654
    33  H    7.444807   4.742110   7.871551   7.814831   2.538337
    34  H    9.118811   6.122029   9.307500   8.900955   3.098049
    35  H    5.806358   2.400710   5.718722   5.229945   3.670682
    36  H    9.923660   6.563155   9.335792   8.204978   3.953666
    37  H    9.576180   6.082422   8.512829   6.801351   5.443098
    38  H    9.965545   8.178426   7.658670   5.960657   6.824834
    39  H    8.993677   7.826339   6.443789   4.905495   7.269501
    40  H   10.745558   9.455461   8.199194   6.623043   8.258429
    41  H   10.510445   9.193229   7.805422   5.771143   9.436574
    42  H   11.343699   9.492521   8.823065   6.680613   9.105205
    43  H    7.887740   5.769118   5.747826   3.751241   6.007445
    44  H   10.806230   8.861898   8.374327   5.888493  10.129296
    45  H    9.580524   7.229807   7.599408   5.065926   9.555743
    46  O    7.716167   4.460206   7.060949   5.356563   8.092941
    47  H    8.200136   5.204099   7.478756   5.691556   9.046155
    48  H    8.017703   4.570664   7.656726   6.138032   8.061216
    49  Ca   6.731730   3.620185   5.503058   3.604191   6.375933
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.768592   0.000000
    33  H    2.503280   3.100381   0.000000
    34  H    2.502242   2.553570   1.756987   0.000000
    35  H    4.767090   4.577605   2.816219   3.908501   0.000000
    36  H    4.251968   2.918790   3.852245   2.791335   4.216053
    37  H    6.337246   4.977030   5.403579   4.937000   4.244928
    38  H    8.348248   6.956567   8.510482   8.622737   7.099575
    39  H    8.946673   7.803519   8.940297   9.381895   7.240446
    40  H    9.808334   8.496569  10.089912  10.291888   8.630273
    41  H   11.080053   9.789427  10.816531  11.128113   8.809016
    42  H   10.611484   9.139996  10.471090  10.507011   8.697182
    43  H    7.651058   6.481618   7.064514   7.471087   5.023954
    44  H   11.676737  10.336454  10.897544  11.090717   8.599427
    45  H   11.014644   9.847423   9.739535  10.021759   7.221410
    46  O    9.185014   8.507468   7.163867   7.616324   4.707646
    47  H   10.159845   9.458764   8.135850   8.579802   5.657619
    48  H    8.988927   8.387717   6.859399   7.226674   4.647783
    49  Ca   7.753588   6.951000   6.129031   6.715287   3.459439
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.555935   0.000000
    38  H    6.715906   5.577100   0.000000
    39  H    7.821206   6.618033   1.784602   0.000000
    40  H    8.465874   7.313141   1.767895   1.768405   0.000000
    41  H    9.183491   7.416060   3.093608   2.534572   2.489641
    42  H    8.277677   6.519152   2.536594   3.093468   2.489019
    43  H    5.822540   4.255308   2.638959   2.682703   3.967575
    44  H    8.939557   6.636090   4.754862   4.733074   5.018594
    45  H    8.112260   5.648769   5.953904   5.937196   6.758774
    46  O    6.623840   4.781877   8.112068   8.202175   9.467167
    47  H    7.513135   5.541479   8.616582   8.643135   9.875017
    48  H    6.401036   4.792415   8.718085   8.918617  10.159917
    49  Ca   5.562910   3.755225   5.939677   5.944866   7.307332
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.759944   0.000000
    43  H    3.811994   3.783289   0.000000
    44  H    2.895779   2.929787   4.217305   0.000000
    45  H    4.951122   4.971161   4.249224   2.551351   0.000000
    46  O    8.422801   8.337637   5.637818   6.734631   4.360331
    47  H    8.606135   8.580993   6.174216   6.676725   4.173121
    48  H    9.248964   9.059868   6.291798   7.576431   5.226135
    49  Ca   6.575538   6.572452   3.370389   5.580341   3.826523
                   46         47         48         49
    46  O    0.000000
    47  H    0.977659   0.000000
    48  H    0.977560   1.590783   0.000000
    49  Ca   2.396571   3.100965   3.034040   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.354673   -3.225131   -1.968737
      2          6           0        4.042720   -3.448492   -0.463949
      3          6           0        2.671500   -2.970050   -0.075787
      4          6           0        2.246365   -1.911800    0.712213
      5          7           0        1.489395   -3.550626   -0.553602
      6          6           0        0.416609   -2.865743   -0.052328
      7          7           0        0.838435   -1.842254    0.719116
      8          6           0        3.389040    3.697503   -2.268045
      9          6           0        3.525787    3.616830   -0.722047
     10          6           0        2.265575    3.139815   -0.055374
     11          6           0        1.901995    1.901227    0.447852
     12          7           0        1.120857    3.933463    0.100830
     13          6           0        0.128827    3.186389    0.674849
     14          7           0        0.564289    1.929966    0.899182
     15          6           0       -3.977178    0.145418   -3.500735
     16          6           0       -4.959600   -0.131437   -2.342083
     17          6           0       -4.272167   -0.221472   -1.006587
     18          6           0       -2.939952   -0.072191   -0.649641
     19          7           0       -4.930478   -0.499068    0.197511
     20          6           0       -4.020425   -0.515879    1.218842
     21          7           0       -2.784496   -0.261807    0.741870
     22          1           0        5.374413   -3.558143   -2.189931
     23          1           0        4.277417   -2.165842   -2.237920
     24          1           0        3.678600   -3.796249   -2.617513
     25          1           0        4.777870   -2.911501    0.144467
     26          1           0        4.154990   -4.512937   -0.217959
     27          1           0        2.860811   -1.230505    1.279913
     28          1           0        1.441384   -4.361416   -1.160688
     29          1           0       -0.609027   -3.123073   -0.266644
     30          1           0        3.141678    2.718574   -2.694311
     31          1           0        4.334044    4.032955   -2.708743
     32          1           0        2.611886    4.410884   -2.569964
     33          1           0        4.335258    2.925629   -0.463695
     34          1           0        3.817413    4.598974   -0.326741
     35          1           0        2.506074    1.009019    0.491177
     36          1           0        1.048910    4.911897   -0.156372
     37          1           0       -0.852239    3.572381    0.903877
     38          1           0       -3.454502    1.100103   -3.364625
     39          1           0       -3.233840   -0.655601   -3.596181
     40          1           0       -4.526302    0.201535   -4.445955
     41          1           0       -5.500077   -1.068894   -2.539103
     42          1           0       -5.720012    0.662292   -2.311014
     43          1           0       -2.109757    0.156064   -1.299545
     44          1           0       -5.927698   -0.659318    0.295491
     45          1           0       -4.284942   -0.707942    2.246998
     46          8           0       -0.389758    0.016714    4.067687
     47          1           0       -0.946794   -0.429534    4.735812
     48          1           0        0.227208    0.622712    4.523474
     49         20           0       -0.551666   -0.089671    1.678959
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1827215      0.1335764      0.1080273
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1880.5629928458 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12430 LenP2D=   47895.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.79D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999897    0.008080    0.002814    0.011548 Ang=   1.65 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11801257     A.U. after   13 cycles
            NFock= 13  Conv=0.55D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12430 LenP2D=   47895.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000625541    0.000443212    0.000303764
      3        6          -0.000174378    0.000937413    0.000763107
      4        6          -0.000919878    0.000194742   -0.000394970
      5        7           0.000222438   -0.000859558   -0.001805465
      6        6          -0.000128970    0.000313720    0.002533935
      7        7           0.001541110   -0.001723832   -0.000988150
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000665300    0.000013889    0.000407387
     10        6           0.000214404   -0.000332189    0.000526966
     11        6          -0.000246568   -0.000086619    0.000656697
     12        7          -0.000312470   -0.000329860   -0.000897199
     13        6           0.000436598    0.001093318    0.000314122
     14        7          -0.000169532   -0.000126229   -0.000976544
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000763100   -0.000144657    0.000030679
     17        6          -0.002504050    0.001042218    0.001632497
     18        6           0.000817102   -0.000849889    0.000430329
     19        7           0.000559561   -0.000279378   -0.000999904
     20        6           0.000801735   -0.000235712    0.000481466
     21        7           0.000070242    0.000113522   -0.001502450
     22        1          -0.000019509    0.000094052   -0.000106544
     23        1           0.000196680    0.000307312    0.000082883
     24        1           0.000388785    0.000091851   -0.000009368
     25        1          -0.000293552    0.000058489   -0.000217705
     26        1           0.000072765   -0.000297460   -0.000019748
     27        1          -0.000358118   -0.000171064    0.000036940
     28        1           0.000069604   -0.000201043    0.000006286
     29        1           0.000183641   -0.000137365    0.000069973
     30        1           0.000114801   -0.000086636    0.000093171
     31        1          -0.000011929   -0.000106258   -0.000007078
     32        1           0.000096504   -0.000125795    0.000115130
     33        1          -0.000217924   -0.000004663    0.000004839
     34        1           0.000058273    0.000114535   -0.000262924
     35        1           0.000026191    0.000224266    0.000410980
     36        1           0.000200756    0.000098171    0.000173606
     37        1           0.000041792    0.000198621   -0.000095095
     38        1          -0.000084930    0.000063940    0.000021789
     39        1          -0.000112010    0.000021642    0.000054045
     40        1          -0.000117424    0.000043232    0.000050240
     41        1          -0.000097850    0.000062738   -0.000121802
     42        1          -0.000091748    0.000078132   -0.000085704
     43        1          -0.000061774    0.000011973    0.000143426
     44        1           0.000007666   -0.000081621    0.000019989
     45        1           0.000022202   -0.000062308   -0.000063964
     46        8           0.003717034    0.002124114    0.001345862
     47        1          -0.001284096   -0.001505418   -0.000353252
     48        1          -0.001653699    0.000046682   -0.000889305
     49       20          -0.002259287    0.000299219   -0.000538398
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003717034 RMS     0.000722126

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001684981 RMS     0.000387990
 Search for a local minimum.
 Step number  13 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -7.34D-04 DEPred=-5.67D-04 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 7.17D-01 DXNew= 2.4119D+00 2.1524D+00
 Trust test= 1.29D+00 RLast= 7.17D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00147   0.00230   0.00230   0.00231   0.00701
     Eigenvalues ---    0.00739   0.00915   0.01378   0.01410   0.01460
     Eigenvalues ---    0.01806   0.01841   0.01863   0.01896   0.01915
     Eigenvalues ---    0.01929   0.02064   0.02138   0.02213   0.02268
     Eigenvalues ---    0.02281   0.02320   0.02406   0.02575   0.02813
     Eigenvalues ---    0.02894   0.03255   0.03660   0.03815   0.04010
     Eigenvalues ---    0.04036   0.04616   0.04794   0.05309   0.05318
     Eigenvalues ---    0.05330   0.05346   0.05371   0.05419   0.05549
     Eigenvalues ---    0.05553   0.05582   0.05721   0.07279   0.08292
     Eigenvalues ---    0.09044   0.09379   0.09422   0.09466   0.10787
     Eigenvalues ---    0.11395   0.11704   0.12511   0.12883   0.12893
     Eigenvalues ---    0.12956   0.14369   0.15280   0.15709   0.15993
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16006   0.16018   0.16029
     Eigenvalues ---    0.16122   0.16571   0.19899   0.20642   0.20978
     Eigenvalues ---    0.22103   0.22730   0.22754   0.23311   0.23336
     Eigenvalues ---    0.23596   0.23888   0.24143   0.24545   0.24835
     Eigenvalues ---    0.24910   0.27401   0.27435   0.28049   0.31909
     Eigenvalues ---    0.32025   0.32382   0.33709   0.33720   0.33776
     Eigenvalues ---    0.33787   0.33873   0.33907   0.34022   0.34025
     Eigenvalues ---    0.34092   0.34102   0.34114   0.34209   0.34238
     Eigenvalues ---    0.34316   0.34558   0.35719   0.36043   0.36228
     Eigenvalues ---    0.36323   0.36361   0.36397   0.39293   0.39436
     Eigenvalues ---    0.40301   0.42559   0.42850   0.43047   0.45184
     Eigenvalues ---    0.45410   0.45440   0.45573   0.45589   0.47155
     Eigenvalues ---    0.49002   0.49567   0.49732   0.52323   0.53024
     Eigenvalues ---    0.54341   0.54793   0.571091000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-1.14728065D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.17552    0.36258   -1.50857    0.84086    0.12961
 Iteration  1 RMS(Cart)=  0.03876066 RMS(Int)=  0.00114923
 Iteration  2 RMS(Cart)=  0.00078858 RMS(Int)=  0.00105019
 New curvilinear step failed, DQL= 2.29D-05 SP=-4.41D-02.
 ITry= 1 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03641691 RMS(Int)=  0.00113411
 Iteration  2 RMS(Cart)=  0.00072969 RMS(Int)=  0.00104822
 New curvilinear step failed, DQL= 1.56D-05 SP=-6.48D-02.
 ITry= 2 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03422457 RMS(Int)=  0.00112231
 Iteration  2 RMS(Cart)=  0.00068375 RMS(Int)=  0.00104615
 New curvilinear step failed, DQL= 5.90D-06 SP=-1.72D-01.
 ITry= 3 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03221510 RMS(Int)=  0.00111318
 Iteration  2 RMS(Cart)=  0.00064822 RMS(Int)=  0.00104400
 New curvilinear step failed, DQL= 4.24D-06 SP=-2.44D-01.
 ITry= 4 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03042508 RMS(Int)=  0.00110618
 Iteration  2 RMS(Cart)=  0.00062211 RMS(Int)=  0.00104175
 New curvilinear step failed, DQL= 4.13D-06 SP=-2.56D-01.
 ITry= 5 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02889595 RMS(Int)=  0.00110074
 Iteration  2 RMS(Cart)=  0.00060354 RMS(Int)=  0.00103940
 New curvilinear step failed, DQL= 4.09D-06 SP=-2.66D-01.
 ITry= 6 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02767125 RMS(Int)=  0.00109652
 Iteration  2 RMS(Cart)=  0.00059100 RMS(Int)=  0.00103694
 New curvilinear step failed, DQL= 4.11D-06 SP=-2.75D-01.
 ITry= 7 IFail=1 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02679333 RMS(Int)=  0.00109312
 Iteration  2 RMS(Cart)=  0.00058251 RMS(Int)=  0.00103437
 New curvilinear step failed, DQL= 4.17D-06 SP=-2.83D-01.
 ITry= 8 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02629730 RMS(Int)=  0.00109029
 Iteration  2 RMS(Cart)=  0.00057679 RMS(Int)=  0.00103169
 New curvilinear step failed, DQL= 4.26D-06 SP=-2.92D-01.
 ITry= 9 IFail=1 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02620515 RMS(Int)=  0.00108789
 Iteration  2 RMS(Cart)=  0.00057298 RMS(Int)=  0.00102889
 New curvilinear step failed, DQL= 4.37D-06 SP=-3.00D-01.
 ITry=10 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00777929 RMS(Int)=  0.01095845 XScale=  5.00996192
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00777956 RMS(Int)=  0.00824051 XScale=  2.50358998
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00778089 RMS(Int)=  0.00553734 XScale=  1.66838362
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00778493 RMS(Int)=  0.00289598 XScale=  1.25110379
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00779936 RMS(Int)=  0.00101609 XScale=  1.00132674
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00027619 RMS(Int)=  0.00100144 XScale=  1.00234610
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000230 RMS(Int)=  0.00100144 XScale=  1.00239364
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000230 RMS(Int)=  0.00100144 XScale=  1.00244102
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000231 RMS(Int)=  0.00100143 XScale=  1.00248818
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000231 RMS(Int)=  0.00100143 XScale=  1.00253500
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000233 RMS(Int)=  0.00100143 XScale=  1.00258109
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000010 RMS(Int)=  0.00100143 XScale=  1.00258030
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00100143 XScale=  1.00258029
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00007845 RMS(Int)=  0.00010876 XScale=  5.05439445
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00007835 RMS(Int)=  0.00008260 XScale=  2.52718757
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00007822 RMS(Int)=  0.00005698 XScale=  1.68477916
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00007802 RMS(Int)=  0.00003316 XScale=  1.26356606
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00007765 RMS(Int)=  0.00001957 XScale=  1.01081849
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000154 RMS(Int)=  0.00001957 XScale=  1.01079217
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39523   0.00074  -0.00001   0.00000   0.00002  -6.39521
    Y1       -5.00424   0.00033   0.00000   0.00000   0.00003  -5.00421
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86641   0.00074  -0.00001   0.00000  -0.00001  -3.86642
    Y8        7.95291  -0.00018   0.00000   0.00000  -0.00003   7.95288
    Z8        5.10348   0.00030   0.00000   0.00000   0.00000   5.10348
   X15        9.87685  -0.00068   0.00002   0.00000  -0.00001   9.87683
   Y15        0.52825   0.00019   0.00000   0.00000  -0.00001   0.52824
   Z15        4.60240   0.00009   0.00000   0.00000   0.00000   4.60240
    R1        2.93461   0.00001   0.00011   0.00006  -0.00008   2.93453
    R2        2.06983  -0.00005   0.00055  -0.00050   0.00006   2.06988
    R3        2.07054   0.00035  -0.00018   0.00066   0.00047   2.07101
    R4        2.07368   0.00022   0.00013   0.00001   0.00014   2.07382
    R5        2.84077  -0.00026   0.00104  -0.00127   0.00078   2.84155
    R6        2.06921   0.00034   0.00019   0.00033   0.00052   2.06973
    R7        2.07540   0.00028   0.00041   0.00034   0.00074   2.07614
    R8        2.61956  -0.00033   0.00132  -0.00183   0.00093   2.62049
    R9        2.64747   0.00045   0.00046   0.00066   0.00082   2.64829
   R10        2.66388   0.00091  -0.00098   0.00243   0.00246   2.66634
   R11        2.03880   0.00011   0.00032  -0.00022   0.00009   2.03889
   R12        2.58500  -0.00056   0.00127  -0.00166  -0.00066   2.58433
   R13        1.91622   0.00017   0.00007   0.00008   0.00015   1.91637
   R14        2.54980   0.00090  -0.00129   0.00117   0.00002   2.54981
   R15        2.03887   0.00021  -0.00031   0.00039   0.00008   2.03895
   R16        4.59993   0.00067   0.00437   0.00475   0.01058   4.61051
   R17        2.93688  -0.00028  -0.00003  -0.00103  -0.00089   2.93599
   R18        2.07112   0.00014  -0.00024   0.00046   0.00021   2.07133
   R19        2.06990  -0.00004   0.00031  -0.00023   0.00008   2.06998
   R20        2.07357   0.00000   0.00004  -0.00012  -0.00008   2.07349
   R21        2.84096   0.00005   0.00103  -0.00019   0.00110   2.84206
   R22        2.06987   0.00018  -0.00004   0.00039   0.00036   2.07023
   R23        2.07519   0.00018   0.00011   0.00030   0.00040   2.07559
   R24        2.61816  -0.00022   0.00194  -0.00171   0.00227   2.62043
   R25        2.64876   0.00016  -0.00019   0.00005  -0.00101   2.64775
   R26        2.66845   0.00070  -0.00133   0.00218   0.00189   2.67035
   R27        2.03777  -0.00013  -0.00027  -0.00087  -0.00114   2.03663
   R28        2.58536  -0.00030   0.00021  -0.00068  -0.00174   2.58363
   R29        1.91662   0.00016  -0.00013   0.00017   0.00004   1.91666
   R30        2.54836   0.00105  -0.00142   0.00161   0.00020   2.54857
   R31        2.03875   0.00013  -0.00021   0.00035   0.00014   2.03888
   R32        4.60269   0.00063   0.00258   0.00536   0.00903   4.61173
   R33        2.91794  -0.00014  -0.00133   0.00011  -0.00134   2.91660
   R34        2.07280   0.00009   0.00007   0.00014   0.00021   2.07300
   R35        2.07293   0.00008   0.00006   0.00013   0.00020   2.07313
   R36        2.06847  -0.00004   0.00008  -0.00007   0.00001   2.06848
   R37        2.84353   0.00051  -0.00028   0.00139   0.00132   2.84485
   R38        2.07849  -0.00012   0.00020  -0.00031  -0.00011   2.07838
   R39        2.07801   0.00001   0.00008   0.00005   0.00013   2.07814
   R40        2.62154  -0.00082   0.00233  -0.00209   0.00071   2.62225
   R41        2.64581   0.00111  -0.00186   0.00206   0.00008   2.64589
   R42        2.67009   0.00106  -0.00157   0.00264   0.00139   2.67148
   R43        2.03854   0.00015  -0.00005   0.00027   0.00022   2.03876
   R44        2.58526  -0.00026   0.00065  -0.00050  -0.00008   2.58519
   R45        1.91761   0.00002  -0.00003  -0.00014  -0.00017   1.91744
   R46        2.54908   0.00038  -0.00205   0.00056  -0.00152   2.54756
   R47        2.03877   0.00008  -0.00040   0.00026  -0.00014   2.03863
   R48        4.58752   0.00069   0.00095   0.00385   0.00509   4.59261
   R49        1.84751   0.00058  -0.00180   0.00063  -0.00117   1.84634
   R50        1.84732   0.00148   0.00051   0.00151   0.00202   1.84934
   R51        4.52886  -0.00033   0.01160  -0.00235   0.00924   4.53811
    A1        1.91663  -0.00003  -0.00056   0.00027  -0.00028   1.91635
    A2        1.94223   0.00002  -0.00029  -0.00005  -0.00034   1.94189
    A3        1.95441  -0.00009  -0.00077  -0.00040  -0.00117   1.95325
    A4        1.88596   0.00003   0.00002   0.00045   0.00047   1.88642
    A5        1.87126   0.00019   0.00119   0.00191   0.00309   1.87435
    A6        1.89070  -0.00010   0.00050  -0.00210  -0.00160   1.88910
    A7        1.96889   0.00011   0.00380  -0.00068   0.00558   1.97447
    A8        1.91029  -0.00010  -0.00012  -0.00080  -0.00103   1.90927
    A9        1.91337   0.00010  -0.00279   0.00228  -0.00175   1.91161
   A10        1.88899   0.00002   0.00109  -0.00059  -0.00027   1.88872
   A11        1.92184  -0.00015  -0.00226   0.00015  -0.00286   1.91899
   A12        1.85691   0.00001   0.00013  -0.00041   0.00003   1.85695
   A13        2.30433  -0.00024   0.00237  -0.00147   0.00229   2.30662
   A14        2.15279   0.00006  -0.00182   0.00159  -0.00133   2.15146
   A15        1.82499   0.00019  -0.00049   0.00027  -0.00052   1.82447
   A16        1.92491  -0.00021   0.00059  -0.00084  -0.00028   1.92463
   A17        2.22249  -0.00026   0.00013  -0.00183  -0.00174   2.22075
   A18        2.13541   0.00047  -0.00079   0.00272   0.00191   2.13732
   A19        1.90631   0.00026  -0.00090   0.00143   0.00076   1.90708
   A20        2.18400  -0.00006  -0.00042   0.00044  -0.00008   2.18392
   A21        2.19270  -0.00019   0.00128  -0.00175  -0.00059   2.19212
   A22        1.92209  -0.00014   0.00096  -0.00126   0.00044   1.92254
   A23        2.15712  -0.00004  -0.00029   0.00037  -0.00019   2.15693
   A24        2.20393   0.00018  -0.00082   0.00090  -0.00021   2.20372
   A25        1.84629  -0.00009  -0.00020   0.00048  -0.00037   1.84592
   A26        2.22412  -0.00124  -0.01472  -0.00489  -0.01641   2.20771
   A27        2.20564   0.00130   0.01339   0.00486   0.01640   2.22204
   A28        1.93948   0.00003  -0.00007   0.00018   0.00011   1.93960
   A29        1.91795  -0.00004  -0.00025  -0.00049  -0.00074   1.91721
   A30        1.94957   0.00019  -0.00030   0.00135   0.00105   1.95061
   A31        1.88786  -0.00004  -0.00013  -0.00027  -0.00041   1.88746
   A32        1.89002  -0.00017   0.00066  -0.00138  -0.00071   1.88930
   A33        1.87678   0.00000   0.00011   0.00057   0.00068   1.87746
   A34        1.96475   0.00095   0.00294   0.00341   0.00678   1.97153
   A35        1.90966  -0.00045  -0.00010  -0.00215  -0.00170   1.90796
   A36        1.91244   0.00004  -0.00209   0.00233  -0.00054   1.91189
   A37        1.89090  -0.00018  -0.00092  -0.00012  -0.00119   1.88971
   A38        1.92491  -0.00052  -0.00048  -0.00239  -0.00298   1.92192
   A39        1.85795   0.00010   0.00054  -0.00140  -0.00081   1.85713
   A40        2.29790  -0.00021   0.00225  -0.00102   0.00395   2.30185
   A41        2.15838   0.00011  -0.00208   0.00184  -0.00313   2.15525
   A42        1.82492   0.00011  -0.00019  -0.00029  -0.00024   1.82467
   A43        1.92463   0.00001  -0.00039   0.00049  -0.00079   1.92384
   A44        2.22340  -0.00035  -0.00056  -0.00225  -0.00239   2.22101
   A45        2.13493   0.00034   0.00088   0.00171   0.00300   2.13793
   A46        1.90684   0.00030  -0.00063   0.00132   0.00085   1.90769
   A47        2.18451  -0.00008  -0.00004  -0.00018  -0.00031   2.18420
   A48        2.19168  -0.00022   0.00059  -0.00114  -0.00064   2.19103
   A49        1.92241  -0.00017   0.00067  -0.00085   0.00087   1.92328
   A50        2.15685  -0.00006   0.00002  -0.00001  -0.00044   2.15642
   A51        2.20392   0.00023  -0.00085   0.00086  -0.00044   2.20349
   A52        1.84595  -0.00025   0.00044  -0.00072  -0.00071   1.84525
   A53        2.11706   0.00012  -0.00847  -0.00207  -0.00488   2.11217
   A54        2.31566   0.00010   0.00758   0.00311   0.00576   2.32142
   A55        1.94563   0.00000   0.00050  -0.00033   0.00017   1.94580
   A56        1.94497   0.00007  -0.00006   0.00047   0.00041   1.94538
   A57        1.91557   0.00018  -0.00092   0.00132   0.00040   1.91597
   A58        1.90018  -0.00009   0.00037  -0.00093  -0.00057   1.89961
   A59        1.87715  -0.00008   0.00002  -0.00036  -0.00034   1.87682
   A60        1.87785  -0.00009   0.00008  -0.00020  -0.00012   1.87774
   A61        1.96713   0.00066   0.00143   0.00260   0.00459   1.97172
   A62        1.90821  -0.00011  -0.00020  -0.00011  -0.00037   1.90784
   A63        1.90895  -0.00015  -0.00054   0.00003  -0.00077   1.90819
   A64        1.90972  -0.00027  -0.00061  -0.00115  -0.00193   1.90779
   A65        1.91137  -0.00028  -0.00025  -0.00157  -0.00199   1.90938
   A66        1.85508   0.00012   0.00008   0.00006   0.00022   1.85530
   A67        2.29247   0.00168   0.00167   0.00575   0.00813   2.30061
   A68        2.16560  -0.00165  -0.00311  -0.00411  -0.00791   2.15768
   A69        1.82511  -0.00004   0.00144  -0.00164  -0.00023   1.82489
   A70        1.92262   0.00014  -0.00193   0.00151  -0.00059   1.92203
   A71        2.22284  -0.00011   0.00007  -0.00110  -0.00093   2.22190
   A72        2.13772  -0.00003   0.00181  -0.00041   0.00149   2.13922
   A73        1.90890   0.00008  -0.00152   0.00171   0.00029   1.90919
   A74        2.18513  -0.00005   0.00114  -0.00098   0.00011   2.18523
   A75        2.18915  -0.00003   0.00038  -0.00072  -0.00039   2.18875
   A76        1.92112  -0.00002   0.00088  -0.00078   0.00027   1.92139
   A77        2.15382  -0.00002  -0.00048   0.00058   0.00000   2.15382
   A78        2.20825   0.00004  -0.00039   0.00021  -0.00028   2.20797
   A79        1.84700  -0.00016   0.00112  -0.00075   0.00028   1.84728
   A80        2.06217  -0.00116  -0.00737   0.00139  -0.00479   2.05738
   A81        2.37400   0.00132   0.00605  -0.00064   0.00448   2.37848
   A82        1.90066  -0.00064   0.00910  -0.00470   0.00256   1.90322
   A83        2.24260   0.00021   0.01911   0.00770   0.02498   2.26758
   A84        2.13516   0.00055  -0.02041  -0.00063  -0.02288   2.11229
   A85        1.78147   0.00064   0.00207   0.00836   0.01684   1.79831
   A86        1.89863  -0.00082  -0.01008  -0.00165  -0.01167   1.88696
   A87        1.96753   0.00034   0.00657   0.00756   0.01111   1.97864
   A88        1.93545  -0.00038  -0.00564   0.00571  -0.00074   1.93472
   A89        1.82486   0.00001   0.00191  -0.00225  -0.00251   1.82235
   A90        2.03760   0.00028   0.00456  -0.01442  -0.00918   2.02842
    D1        3.10776  -0.00001   0.01323  -0.00579   0.00769   3.11545
    D2        1.00357  -0.00004   0.00943  -0.00404   0.00507   1.00863
    D3       -1.02699  -0.00004   0.01093  -0.00439   0.00661  -1.02038
    D4        1.02036  -0.00003   0.01375  -0.00650   0.00751   1.02787
    D5       -1.08384  -0.00006   0.00995  -0.00474   0.00489  -1.07895
    D6       -3.11439  -0.00007   0.01146  -0.00510   0.00643  -3.10796
    D7       -1.09864   0.00015   0.01385  -0.00348   0.01063  -1.08801
    D8        3.08035   0.00012   0.01005  -0.00172   0.00801   3.08836
    D9        1.04980   0.00012   0.01156  -0.00208   0.00955   1.05935
   D10       -1.93374   0.00012   0.02558   0.01923   0.04347  -1.89027
   D11        1.15010   0.00033   0.02770   0.02983   0.05686   1.20696
   D12        0.18260   0.00008   0.02862   0.01738   0.04557   0.22817
   D13       -3.01675   0.00029   0.03074   0.02798   0.05896  -2.95779
   D14        2.20573   0.00001   0.02816   0.01664   0.04391   2.24964
   D15       -0.99361   0.00023   0.03028   0.02724   0.05730  -0.93631
   D16        3.09145  -0.00026   0.00044  -0.00556  -0.00326   3.08819
   D17       -0.07941  -0.00006  -0.00374  -0.00346  -0.00704  -0.08645
   D18       -0.00031  -0.00045  -0.00135  -0.01476  -0.01478  -0.01509
   D19        3.11201  -0.00024  -0.00553  -0.01266  -0.01856   3.09346
   D20       -3.10773   0.00051   0.00399   0.00632   0.00896  -3.09877
   D21        0.05264   0.00000   0.00325  -0.00082   0.00187   0.05450
   D22       -0.01045   0.00067   0.00570   0.01439   0.01930   0.00885
   D23       -3.13327   0.00015   0.00495   0.00725   0.01221  -3.12106
   D24        0.01090   0.00006  -0.00345   0.00973   0.00490   0.01580
   D25       -3.00811   0.00023   0.00309   0.00548   0.00652  -3.00159
   D26       -3.10315  -0.00012   0.00047   0.00784   0.00854  -3.09461
   D27        0.16103   0.00005   0.00701   0.00359   0.01015   0.17118
   D28        0.01803  -0.00067  -0.00823  -0.00901  -0.01728   0.00075
   D29       -3.13265  -0.00038  -0.00154  -0.00694  -0.00738  -3.14003
   D30        3.14074  -0.00015  -0.00749  -0.00180  -0.01014   3.13060
   D31       -0.00995   0.00013  -0.00080   0.00027  -0.00024  -0.01019
   D32       -0.01750   0.00037   0.00707  -0.00033   0.00759  -0.00991
   D33        3.00320  -0.00003  -0.00290   0.00298   0.00292   3.00613
   D34        3.13348   0.00008   0.00016  -0.00247  -0.00264   3.13084
   D35       -0.12900  -0.00032  -0.00981   0.00084  -0.00730  -0.13630
   D36        0.79211   0.00044   0.01758  -0.02426  -0.00583   0.78628
   D37        2.83858  -0.00002   0.00926  -0.01434  -0.00334   2.83524
   D38       -1.15583  -0.00006   0.01209  -0.02914  -0.01671  -1.17254
   D39       -2.20282   0.00079   0.02743  -0.02885  -0.00202  -2.20484
   D40       -0.15635   0.00033   0.01911  -0.01893   0.00047  -0.15588
   D41        2.13243   0.00029   0.02194  -0.03373  -0.01291   2.11953
   D42       -1.03673  -0.00001  -0.00231   0.00575   0.00314  -1.03358
   D43        1.06673   0.00007  -0.00161   0.00635   0.00491   1.07164
   D44        3.09764  -0.00004  -0.00221   0.00475   0.00265   3.10029
   D45       -3.12562   0.00004  -0.00194   0.00629   0.00406  -3.12156
   D46       -1.02216   0.00012  -0.00124   0.00689   0.00583  -1.01633
   D47        1.00875   0.00001  -0.00184   0.00530   0.00357   1.01232
   D48        1.07609  -0.00007  -0.00172   0.00504   0.00303   1.07912
   D49       -3.10364   0.00002  -0.00102   0.00564   0.00480  -3.09884
   D50       -1.07273  -0.00009  -0.00162   0.00405   0.00254  -1.07019
   D51        1.75961  -0.00021  -0.00346  -0.01112  -0.01330   1.74632
   D52       -1.30324  -0.00042  -0.00516  -0.02169  -0.02573  -1.32897
   D53       -0.35459  -0.00013  -0.00459  -0.01051  -0.01468  -0.36928
   D54        2.86573  -0.00034  -0.00630  -0.02108  -0.02712   2.83862
   D55       -2.38174   0.00014  -0.00445  -0.00744  -0.01140  -2.39313
   D56        0.83859  -0.00007  -0.00616  -0.01801  -0.02383   0.81476
   D57       -3.07069  -0.00021  -0.00331  -0.01015  -0.01380  -3.08449
   D58        0.04829  -0.00027  -0.00888  -0.01275  -0.02146   0.02684
   D59        0.00321  -0.00003  -0.00189  -0.00098  -0.00323  -0.00002
   D60        3.12220  -0.00009  -0.00746  -0.00358  -0.01089   3.11131
   D61        3.08226   0.00009  -0.00033   0.01385   0.01383   3.09609
   D62       -0.07777   0.00021  -0.00524   0.01374   0.00874  -0.06902
   D63        0.00142  -0.00005  -0.00172   0.00575   0.00406   0.00548
   D64        3.12457   0.00007  -0.00663   0.00565  -0.00103   3.12355
   D65       -0.00666   0.00011   0.00478  -0.00412   0.00124  -0.00542
   D66        3.04510  -0.00012   0.00343  -0.00075   0.00338   3.04848
   D67       -3.12700   0.00017   0.01004  -0.00161   0.00854  -3.11845
   D68       -0.07524  -0.00005   0.00869   0.00176   0.01068  -0.06456
   D69       -0.00577   0.00012   0.00488  -0.00872  -0.00351  -0.00928
   D70        3.13633   0.00005  -0.00115  -0.00221  -0.00364   3.13268
   D71       -3.12883   0.00000   0.00982  -0.00863   0.00159  -3.12723
   D72        0.01326  -0.00008   0.00379  -0.00212   0.00147   0.01473
   D73        0.00749  -0.00014  -0.00582   0.00776   0.00140   0.00889
   D74       -3.02964   0.00012  -0.00331   0.00428  -0.00024  -3.02988
   D75       -3.13462  -0.00006   0.00041   0.00103   0.00153  -3.13309
   D76        0.11144   0.00020   0.00293  -0.00246  -0.00011   0.11133
   D77       -0.33065   0.00003  -0.01735   0.04362   0.02755  -0.30311
   D78       -2.35046   0.00079  -0.00596   0.03871   0.03240  -2.31806
   D79        1.72240   0.00067  -0.00850   0.05449   0.04577   1.76818
   D80        2.69322  -0.00028  -0.01968   0.04768   0.02971   2.72294
   D81        0.67341   0.00048  -0.00829   0.04277   0.03457   0.70799
   D82       -1.53691   0.00036  -0.01083   0.05854   0.04794  -1.48896
   D83       -1.06344   0.00003   0.00069  -0.00068   0.00005  -1.06340
   D84        3.09180   0.00002   0.00063  -0.00089  -0.00032   3.09148
   D85        1.06713   0.00002   0.00094  -0.00091   0.00006   1.06719
   D86        1.06350  -0.00003   0.00147  -0.00179  -0.00028   1.06323
   D87       -1.06444  -0.00005   0.00141  -0.00199  -0.00064  -1.06508
   D88       -3.08911  -0.00005   0.00173  -0.00202  -0.00027  -3.08937
   D89       -3.14133   0.00002   0.00094  -0.00088   0.00010  -3.14124
   D90        1.01391   0.00001   0.00088  -0.00109  -0.00027   1.01364
   D91       -1.01076   0.00001   0.00120  -0.00111   0.00011  -1.01065
   D92        0.02718  -0.00001   0.00096   0.00246   0.00327   0.03045
   D93       -3.11145   0.00002   0.00170   0.00369   0.00520  -3.10625
   D94        2.15427   0.00010   0.00124   0.00326   0.00452   2.15879
   D95       -0.98436   0.00013   0.00198   0.00448   0.00645  -0.97791
   D96       -2.10203  -0.00006   0.00087   0.00179   0.00256  -2.09947
   D97        1.04253  -0.00003   0.00161   0.00301   0.00449   1.04702
   D98       -3.13336  -0.00020  -0.00182  -0.00409  -0.00615  -3.13951
   D99        0.00987   0.00001   0.00172  -0.00085   0.00074   0.01060
   D100       0.00570  -0.00023  -0.00243  -0.00514  -0.00782  -0.00212
   D101      -3.13426  -0.00002   0.00110  -0.00191  -0.00093  -3.13520
   D102       3.13627   0.00008   0.00086   0.00066   0.00179   3.13806
   D103      -0.00868   0.00008  -0.00172   0.00292   0.00126  -0.00743
   D104      -0.00302   0.00010   0.00145   0.00160   0.00326   0.00024
   D105       3.13521   0.00010  -0.00113   0.00386   0.00272   3.13793
   D106      -0.00630   0.00027   0.00253   0.00680   0.00953   0.00323
   D107       3.12968   0.00017   0.00038   0.00636   0.00650   3.13618
   D108       3.13376   0.00007  -0.00080   0.00375   0.00303   3.13679
   D109      -0.01345  -0.00003  -0.00295   0.00330   0.00000  -0.01345
   D110      -0.00084   0.00007   0.00009   0.00267   0.00267   0.00182
   D111       3.14088  -0.00002  -0.00304   0.00104  -0.00227   3.13860
   D112      -3.13906   0.00007   0.00268   0.00041   0.00320  -3.13586
   D113       0.00266  -0.00002  -0.00044  -0.00123  -0.00174   0.00092
   D114       0.00429  -0.00021  -0.00156  -0.00570  -0.00733  -0.00304
   D115      -3.13018  -0.00007   0.00240  -0.00515  -0.00340  -3.13358
   D116      -3.13744  -0.00012   0.00168  -0.00401  -0.00220  -3.13964
   D117       0.01128   0.00002   0.00564  -0.00345   0.00173   0.01301
   D118      -1.09707   0.00011   0.00587  -0.00531  -0.00137  -1.09844
   D119       0.84871   0.00023   0.00409   0.00668   0.01188   0.86059
   D120       2.93577   0.00015   0.00386  -0.00222   0.00139   2.93716
   D121       2.03675  -0.00004   0.00198  -0.00592  -0.00562   2.03112
   D122      -2.30066   0.00008   0.00020   0.00607   0.00762  -2.29304
   D123      -0.21360   0.00000  -0.00002  -0.00284  -0.00286  -0.21646
   D124      -1.60643   0.00142   0.03870   0.03680   0.07785  -1.52858
   D125       2.75581   0.00052   0.03290   0.02501   0.05465   2.81046
   D126       0.61045   0.00081   0.03364   0.02855   0.06325   0.67370
   D127       1.65182  -0.00001  -0.03243   0.00811  -0.02207   1.62976
   D128      -0.26913  -0.00091  -0.03822  -0.00368  -0.04526  -0.31439
   D129      -2.41449  -0.00062  -0.03749  -0.00014  -0.03667  -2.45115
         Item               Value     Threshold  Converged?
 Maximum Force            0.001730     0.000450     NO 
 RMS     Force            0.000386     0.000300     NO 
 Maximum Displacement     0.177669     0.001800     NO 
 RMS     Displacement     0.038995     0.001200     NO 
 Predicted change in Energy=-2.278861D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384197   -2.648113    3.075848
      2          6           0       -3.418222   -3.023103    1.569300
      3          6           0       -2.157905   -2.649690    0.839076
      4          6           0       -1.881174   -1.663360   -0.095546
      5          7           0       -0.927825   -3.285954    1.053648
      6          6           0        0.030500   -2.686884    0.283597
      7          7           0       -0.511063   -1.679451   -0.432229
      8          6           0       -2.046021    4.208482    2.700646
      9          6           0       -2.550786    4.036243    1.241398
     10          6           0       -1.512891    3.445086    0.327509
     11          6           0       -1.323477    2.156008   -0.147109
     12          7           0       -0.426940    4.170229   -0.180466
     13          6           0        0.361162    3.339748   -0.927742
     14          7           0       -0.148054    2.090935   -0.928747
     15          6           0        5.226595    0.279534    2.435484
     16          6           0        5.888116   -0.102379    1.094360
     17          6           0        4.899158   -0.228697   -0.033614
     18          6           0        3.526153   -0.034762   -0.086311
     19          7           0        5.251609   -0.605367   -1.335268
     20          6           0        4.131142   -0.631074   -2.119727
     21          7           0        3.049430   -0.284843   -1.393483
     22          1           0       -4.335171   -2.918856    3.547133
     23          1           0       -3.230231   -1.571899    3.214138
     24          1           0       -2.588774   -3.180612    3.612575
     25          1           0       -4.257970   -2.512175    1.086235
     26          1           0       -3.607911   -4.100027    1.463114
     27          1           0       -2.581640   -0.981327   -0.551919
     28          1           0       -0.778741   -4.073526    1.674856
     29          1           0        1.064050   -2.996291    0.269210
     30          1           0       -1.741413    3.246844    3.129490
     31          1           0       -2.845801    4.622121    3.324446
     32          1           0       -1.192598    4.895784    2.757438
     33          1           0       -3.427305    3.379089    1.236298
     34          1           0       -2.888163    5.006417    0.852390
     35          1           0       -1.937521    1.292091    0.048123
     36          1           0       -0.266146    5.160761   -0.033154
     37          1           0        1.257487    3.663662   -1.433482
     38          1           0        4.719381    1.250097    2.371306
     39          1           0        4.501292   -0.478746    2.755592
     40          1           0        5.989968    0.357369    3.216087
     41          1           0        6.427990   -1.053232    1.212858
     42          1           0        6.644859    0.651849    0.833912
     43          1           0        2.877308    0.269258    0.720236
     44          1           0        6.192644   -0.821608   -1.647102
     45          1           0        4.144992   -0.890536   -3.166765
     46          8           0       -0.023583   -0.045108   -4.100820
     47          1           0        0.302648   -0.578477   -4.851620
     48          1           0       -0.725548    0.558111   -4.418761
     49         20           0        0.666204   -0.038048   -1.800566
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552888   0.000000
     3  C    2.550872   1.503683   0.000000
     4  C    3.645073   2.642561   1.386703   0.000000
     5  N    3.244981   2.556769   1.401417   2.205069   0.000000
     6  C    4.411160   3.695911   2.258109   2.201329   1.367571
     7  N    4.636790   3.776651   2.295576   1.410964   2.227638
     8  C    6.996027   7.447060   7.107214   6.505720   7.754324
     9  C    6.981433   7.119995   6.709539   5.892476   7.502254
    10  C    6.941342   6.856369   6.150125   5.139147   6.795327
    11  C    6.141140   5.844416   4.976300   3.860215   5.586887
    12  N    8.114107   7.984577   7.109641   6.012717   7.574205
    13  C    8.118555   7.810559   6.733552   5.545423   7.034722
    14  N    6.997713   6.564116   5.444100   4.218135   5.783499
    15  C    9.117397   9.294652   8.103068   7.791106   7.245623
    16  C    9.817477   9.765456   8.443484   8.013390   7.522889
    17  C    9.172584   8.919464   7.511653   6.930728   6.669534
    18  C    8.036280   7.739223   6.324769   5.647265   5.630957
    19  N    9.909990   9.457691   7.987986   7.316615   7.146878
    20  C    9.356430   8.736339   7.237502   6.427353   6.535429
    21  N    8.182391   7.622773   6.139475   5.281648   5.551006
    22  H    1.095336   2.182541   3.485184   4.568093   4.238188
    23  H    1.095932   2.201551   2.820007   3.575238   3.592600
    24  H    1.097419   2.210829   2.856540   4.068527   3.052533
    25  H    2.177274   1.095252   2.119026   2.786799   3.419015
    26  H    2.181516   1.098646   2.143692   3.368736   2.830767
    27  H    4.072220   3.060766   2.213110   1.078934   3.259487
    28  H    3.283745   2.842779   2.151262   3.187253   1.014099
    29  H    5.271182   4.667089   3.290270   3.253321   2.160281
    30  H    6.119815   6.675187   6.339446   5.876266   6.902789
    31  H    7.294380   7.864963   7.715536   7.220396   8.448242
    32  H    7.862244   8.311068   7.845133   7.185821   8.361450
    33  H    6.301823   6.410853   6.173762   5.439726   7.120643
    34  H    7.986342   8.078868   7.690867   6.811647   8.523312
    35  H    5.175442   4.809091   4.026390   2.959478   4.794691
    36  H    8.964745   8.915103   8.083482   7.012905   8.542010
    37  H    9.039790   8.694353   7.529133   6.326012   7.697958
    38  H    9.020000   9.226269   8.053144   7.625019   7.362263
    39  H    8.184721   8.402365   7.261607   7.090005   6.344473
    40  H    9.845180  10.131808   9.004466   8.775257   8.112077
    41  H   10.114020  10.047653   8.741051   8.433646   7.688849
    42  H   10.793424  10.738327   9.401534   8.883542   8.538156
    43  H    7.298384   7.155015   5.821318   5.200352   5.218211
    44  H   10.833202  10.371141   8.902507   8.264527   8.004256
    45  H    9.937202   9.174985   7.672541   6.807666   7.020212
    46  O    8.341100   7.248606   5.978441   4.702298   6.155427
    47  H    8.984485   7.813404   6.536686   5.344744   6.611859
    48  H    8.574233   7.478802   6.323488   4.996059   6.690666
    49  Ca   6.855480   6.078576   4.665188   3.469563   4.608292
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349303   0.000000
     8  C    7.596060   6.843885   0.000000
     9  C    7.265043   6.295288   1.553660   0.000000
    10  C    6.323372   5.276527   2.549270   1.503956   0.000000
    11  C    5.047015   3.930910   3.583912   2.639984   1.386673
    12  N    6.888004   5.855699   3.305100   2.559368   1.401128
    13  C    6.156052   5.118464   4.440093   3.697257   2.258058
    14  N    4.932465   3.820224   4.610724   3.777151   2.296668
    15  C    6.358432   6.706871   8.270302   8.719309   7.738537
    16  C    6.453578   6.765141   9.171380   9.400260   8.243026
    17  C    5.463253   5.615521   8.683331   8.678538   7.398747
    18  C    4.403427   4.373074   7.537995   7.434048   6.137797
    19  N    5.849223   5.931064   9.628974   9.437219   8.057882
    20  C    5.178570   5.049437   9.209486   8.816414   7.379645
    21  N    4.206701   3.942848   7.931927   7.548297   6.139133
    22  H    5.455599   5.656434   7.533637   7.541474   7.670136
    23  H    4.523674   4.549883   5.922739   5.983695   6.037551
    24  H    4.264558   4.788612   7.464911   7.596507   7.473222
    25  H    4.366432   4.127768   7.257153   6.769071   6.603035
    26  H    4.077532   4.363712   8.544139   8.207652   7.912486
    27  H    3.229595   2.188376   6.148185   5.328503   4.637752
    28  H    2.124441   3.200478   8.440965   8.312423   7.673581
    29  H    1.078965   2.169578   8.215423   7.966726   6.937965
    30  H    6.815270   6.202257   1.096103   2.200711   2.818266
    31  H    8.422673   7.698923   1.095387   2.183891   3.484780
    32  H    8.069245   7.339767   1.097242   2.209494   2.848099
    33  H    7.046991   6.072666   2.177189   1.095519   2.120196
    34  H    8.247969   7.211219   2.182190   1.098357   2.145839
    35  H    4.445312   3.331004   3.943727   3.054564   2.212183
    36  H    7.859634   6.856219   3.398301   2.847561   2.151277
    37  H    6.692032   5.716566   5.319868   4.668697   3.289963
    38  H    6.468690   6.618127   7.391290   7.867313   6.916379
    39  H    5.565484   6.060330   8.052355   8.509389   7.580398
    40  H    7.306314   7.728017   8.926022   9.506733   8.612245
    41  H    6.667850   7.158835  10.085039  10.320948   9.169313
    42  H    7.429652   7.631860   9.574222   9.807142   8.637563
    43  H    4.127195   4.075132   6.608984   6.627668   5.432675
    44  H    6.721523   6.866695  10.586799  10.411037   9.026574
    45  H    5.662235   5.457006   9.937561   9.409489   7.938464
    46  O    5.119084   4.045649   8.273042   7.182163   5.831774
    47  H    5.557868   4.626584   9.244887   8.158589   6.805043
    48  H    5.763139   4.576585   8.108934   6.889578   5.610848
    49  Ca   3.429896   2.439776   6.756485   6.016844   4.627027
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204989   0.000000
    13  C    2.201962   1.367196   0.000000
    14  N    1.413086   2.227367   1.348643   0.000000
    15  C    7.286590   7.344601   6.659478   6.594397   0.000000
    16  C    7.658240   7.730479   6.817945   6.733420   1.543400
    17  C    6.664900   6.909373   5.841804   5.626393   2.542038
    18  C    5.321850   5.772154   4.702392   4.327595   3.057734
    19  N    7.229708   7.509048   6.296546   6.049104   3.873273
    20  C    6.435210   6.898504   5.603661   5.209538   4.772753
    21  N    5.160767   5.779639   4.536668   4.010511   4.440671
    22  H    6.962180   8.912035   9.013887   7.916024  10.143610
    23  H    5.369449   7.235593   7.360540   6.330850   8.692066
    24  H    6.649489   8.549593   8.475358   7.373596   8.627754
    25  H    5.650160   7.806141   7.722531   6.491546   9.978531
    26  H    6.851965   9.012050   8.764701   7.484625   9.908307
    27  H    3.404367   5.596359   5.241471   3.937401   8.454755
    28  H    6.513324   8.457273   7.939114   6.721390   7.455987
    29  H    5.693838   7.333776   6.486304   5.365087   5.722810
    30  H    3.478605   3.679169   4.570622   4.510455   7.605242
    31  H    4.522264   4.282464   5.478156   5.636877   9.209337
    32  H    3.994984   3.121529   4.291383   4.748285   7.913246
    33  H    2.799255   3.411056   4.363152   4.135244   9.270128
    34  H    3.401774   2.797073   4.062605   4.379575   9.523597
    35  H    1.077737   3.258494   3.229420   2.189662   7.619011
    36  H    3.187393   1.014253   2.123650   3.199979   7.751823
    37  H    3.254098   2.159619   1.078931   2.168819   6.494232
    38  H    6.609026   6.443860   5.851874   5.940478   1.096986
    39  H    7.021078   7.383825   6.729675   6.464830   1.097051
    40  H    8.248191   8.200681   7.599300   7.606589   1.094594
    41  H    8.499057   8.730175   7.790177   7.597145   2.171274
    42  H    8.168187   7.963561   7.057838   7.163909   2.171434
    43  H    4.686012   5.191039   4.298224   3.897494   2.908837
    44  H    8.222424   8.419522   7.200038   7.014513   4.337427
    45  H    6.950101   7.445259   6.101303   5.685783   5.824442
    46  O    4.708129   5.770697   4.655503   3.826255   8.390056
    47  H    5.679271   6.700909   5.545514   4.766322   8.836477
    48  H    4.599762   5.576711   4.594089   3.855289   9.082197
    49  Ca   3.392143   4.639966   3.502054   2.440421   6.232348
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505430   0.000000
    18  C    2.641482   1.387635   0.000000
    19  N    2.561490   1.400145   2.205149   0.000000
    20  C    3.700923   2.259120   2.203720   1.368021   0.000000
    21  N    3.778994   2.296495   1.413685   2.226144   1.348113
    22  H   10.884127  10.263114   9.127996  11.004381  10.441537
    23  H    9.476139   8.856582   7.674925   9.673308   9.139206
    24  H    9.363471   8.836154   7.808358   9.622091   9.193296
    25  H   10.428339   9.503753   8.252576   9.996583   9.175725
    26  H   10.309787   9.465601   8.355954   9.926464   9.206700
    27  H    8.672921   7.536407   6.198218   7.881292   6.902328
    28  H    7.781643   7.066832   6.159987   7.579848   7.096216
    29  H    5.685702   4.739127   3.867686   5.081979   4.550639
    30  H    8.577224   8.135219   6.989818   9.147456   8.779489
    31  H   10.177205   9.736087   8.597768  10.705494  10.291395
    32  H    8.825190   8.435625   7.393497   9.409607   9.092585
    33  H    9.945745   9.162902   7.858387   9.890014   9.190997
    34  H   10.157826   9.425167   8.212070  10.125900   9.480792
    35  H    8.017466   7.004260   5.624087   7.562917   6.725089
    36  H    8.175994   7.465026   6.432559   8.086368   7.565400
    37  H    6.481958   5.511067   4.543133   5.846988   5.212829
    38  H    2.196754   2.828921   3.019029   4.179079   4.904509
    39  H    2.196503   2.828514   3.037174   4.161026   4.891722
    40  H    2.173354   3.477628   4.138838   4.710293   5.736128
    41  H    1.099830   2.137961   3.338529   2.842077   4.069379
    42  H    1.099706   2.139027   3.323337   2.868289   4.085174
    43  H    3.056641   2.214526   1.078863   3.259965   3.232350
    44  H    2.850551   2.151277   3.188318   1.014666   2.123550
    45  H    4.670852   3.289899   3.256457   2.158774   1.078796
    46  O    7.870284   6.388212   5.358827   5.982460   4.640025
    47  H    8.171830   6.668090   5.778822   6.071052   4.703549
    48  H    8.635468   7.175368   6.099064   6.825542   5.503377
    49  Ca   5.971023   4.590901   3.334366   4.643737   3.529779
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.267148   0.000000
    23  H    7.894354   1.773716   0.000000
    24  H    8.076845   1.767117   1.777126   0.000000
    25  H    8.031693   2.495470   2.543293   3.100874   0.000000
    26  H    8.187549   2.503439   3.098413   2.550324   1.756670
    27  H    5.736049   4.861184   3.866864   4.709556   2.799487
    28  H    6.198687   4.181731   3.825876   2.797904   3.858669
    29  H    3.749430   6.316832   5.398365   4.955319   5.406089
    30  H    7.475444   6.702078   5.044207   6.501044   6.608649
    31  H    9.005048   7.689872   6.206918   7.812280   7.609335
    32  H    7.878061   8.459786   6.796429   8.240676   8.189461
    33  H    7.892289   6.769659   5.335070   7.027055   5.951429
    34  H    8.264162   8.495023   6.997793   8.644981   7.645932
    35  H    5.425369   5.976944   4.460627   5.756259   4.575434
    36  H    6.519059   9.729112   8.041108   9.394915   8.721332
    37  H    4.336283   9.970651   8.315713   9.332765   8.655067
    38  H    4.395271  10.037312   8.477638   8.636032   9.818295
    39  H    4.400037   9.201290   7.821873   7.635675   9.145832
    40  H    5.505209  10.837514   9.419880   9.288128  10.853146
    41  H    4.335678  11.170273   9.877012   9.570079  10.785837
    42  H    4.331950  11.860546  10.398458  10.376353  11.355456
    43  H    2.191908   8.377067   6.849192   7.081333   7.666975
    44  H    3.198786  11.925326  10.629448  10.504399  10.933639
    45  H    2.170634  11.004711   9.776200   9.825859   9.556541
    46  O    4.102506   9.237933   8.131562   8.712523   7.135964
    47  H    4.426030   9.875514   8.861409   9.315257   7.732822
    48  H    4.910533   9.411384   8.310929   9.052736   7.225624
    49  Ca   2.430307   7.868334   6.533159   7.054976   6.221126
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.852256   0.000000
    28  H    2.837207   4.215527   0.000000
    29  H    4.946803   4.245632   2.555809   0.000000
    30  H    7.761259   5.668879   7.525325   7.418124   0.000000
    31  H    8.951046   6.818696   9.088903   9.091842   1.774561
    32  H    9.403915   6.886343   9.043881   8.577213   1.777252
    33  H    7.484734   4.788120   7.921407   7.858308   2.538484
    34  H    9.155235   6.157850   9.357963   8.944463   3.097793
    35  H    5.819565   2.437903   5.725284   5.239135   3.654359
    36  H    9.958333   6.584517   9.404898   8.270329   3.980177
    37  H    9.609226   6.090318   8.583243   6.876885   5.476116
    38  H    9.939438   8.174925   7.684748   5.984318   6.804682
    39  H    8.974595   7.833271   6.478363   4.933027   7.279504
    40  H   10.726629   9.458458   8.235511   6.647991   8.254139
    41  H   10.491182   9.181124   7.827681   5.782542   9.428853
    42  H   11.317929   9.471857   8.840034   6.691281   9.073766
    43  H    7.854972   5.743035   5.756541   3.762331   6.000258
    44  H   10.792235   8.843811   8.379175   5.891007  10.115206
    45  H    9.583533   7.217564   7.603675   5.072704   9.560884
    46  O    7.761903   4.473797   7.082150   5.384198   8.128055
    47  H    8.220075   5.193152   7.481955   5.713882   9.083467
    48  H    8.037582   4.557128   7.654219   6.149269   8.076965
    49  Ca   6.739387   3.605188   5.518288   3.632280   6.394732
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769031   0.000000
    33  H    2.498727   3.099701   0.000000
    34  H    2.502107   2.552722   1.756774   0.000000
    35  H    4.759029   4.569672   2.826088   3.917496   0.000000
    36  H    4.268282   2.952276   3.844319   2.771819   4.215057
    37  H    6.355587   5.008478   5.399627   4.920834   4.245890
    38  H    8.337325   6.956409   8.496431   8.619267   7.050765
    39  H    8.962265   7.829812   8.947278   9.397511   7.205870
    40  H    9.811761   8.508632  10.086395  10.296694   8.588060
    41  H   11.075722   9.790295  10.806149  11.119352   8.765782
    42  H   10.584821   9.117931  10.442616  10.480511   8.642027
    43  H    7.647437   6.489920   7.048795   7.463162   4.967947
    44  H   11.663788  10.326197  10.885920  11.075847   8.569778
    45  H   11.018003   9.852286   9.744554  10.019627   7.217779
    46  O    9.213171   8.533154   7.196893   7.632694   4.760777
    47  H   10.188572   9.492158   8.163186   8.596978   5.703057
    48  H    8.998272   8.398296   6.872925   7.228372   4.686221
    49  Ca   7.766409   6.969451   6.136463   6.717018   3.459235
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554149   0.000000
    38  H    6.777182   5.682114   0.000000
    39  H    7.893643   6.725336   1.784415   0.000000
    40  H    8.530480   7.412586   1.767770   1.768417   0.000000
    41  H    9.218335   7.482400   3.093004   2.534212   2.488893
    42  H    8.297233   6.575399   2.535537   3.092892   2.488043
    43  H    5.863079   4.334086   2.661073   2.709152   3.990700
    44  H    8.950393   6.672260   4.755005   4.728841   5.008160
    45  H    8.117625   5.664157   5.965104   5.947338   6.760326
    46  O    6.611037   4.744556   8.127834   8.226356   9.479553
    47  H    7.515317   5.530925   8.661516   8.689547   9.915105
    48  H    6.374087   4.742232   8.731043   8.936793  10.170022
    49  Ca   5.569617   3.766567   5.957523   5.971658   7.325683
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760095   0.000000
    43  H    3.820864   3.788633   0.000000
    44  H    2.878959   2.920788   4.217313   0.000000
    45  H    4.941624   4.963235   4.249814   2.550884   0.000000
    46  O    8.418687   8.324990   5.635298   6.727939   4.354793
    47  H    8.632676   8.605964   6.196217   6.709702   4.207104
    48  H    9.245792   9.051092   6.282778   7.579386   5.233376
    49  Ca   6.580996   6.569685   3.367175   5.583821   3.833432
                   46         47         48         49
    46  O    0.000000
    47  H    0.977041   0.000000
    48  H    0.978629   1.592603   0.000000
    49  Ca   2.401463   3.119801   3.024454   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.358509   -3.200003   -1.966677
      2          6           0        4.021717   -3.476100   -0.476106
      3          6           0        2.651636   -2.998123   -0.081798
      4          6           0        2.226354   -1.940742    0.708155
      5          7           0        1.468389   -3.590189   -0.543701
      6          6           0        0.395921   -2.898475   -0.052179
      7          7           0        0.817089   -1.871913    0.715548
      8          6           0        3.382504    3.720447   -2.281603
      9          6           0        3.525934    3.621793   -0.737727
     10          6           0        2.271819    3.140230   -0.061579
     11          6           0        1.901299    1.895236    0.423773
     12          7           0        1.143374    3.946186    0.138940
     13          6           0        0.155963    3.203666    0.724523
     14          7           0        0.575582    1.935643    0.911270
     15          6           0       -3.976901    0.154380   -3.514572
     16          6           0       -4.951482   -0.107691   -2.346842
     17          6           0       -4.258661   -0.204548   -1.013824
     18          6           0       -2.925737   -0.070587   -0.652025
     19          7           0       -4.923654   -0.478133    0.187566
     20          6           0       -4.017879   -0.503349    1.212465
     21          7           0       -2.779129   -0.255567    0.741816
     22          1           0        5.374584   -3.544430   -2.187411
     23          1           0        4.305245   -2.129321   -2.194426
     24          1           0        3.677900   -3.729748   -2.645258
     25          1           0        4.756457   -2.973419    0.161894
     26          1           0        4.117036   -4.551239   -0.271134
     27          1           0        2.842213   -1.262892    1.278538
     28          1           0        1.419734   -4.409324   -1.139559
     29          1           0       -0.629699   -3.158648   -0.263321
     30          1           0        3.128031    2.747594   -2.717772
     31          1           0        4.327848    4.055067   -2.722314
     32          1           0        2.607863    4.440842   -2.572984
     33          1           0        4.336730    2.926987   -0.492741
     34          1           0        3.821930    4.599030   -0.333027
     35          1           0        2.491005    0.993147    0.423955
     36          1           0        1.080433    4.931180   -0.094586
     37          1           0       -0.811801    3.600862    0.988642
     38          1           0       -3.441030    1.102837   -3.385536
     39          1           0       -3.244025   -0.655729   -3.615254
     40          1           0       -4.533634    0.215471   -4.455026
     41          1           0       -5.505367   -1.038585   -2.537301
     42          1           0       -5.701377    0.695889   -2.311213
     43          1           0       -2.091399    0.149635   -1.299580
     44          1           0       -5.922439   -0.630079    0.281844
     45          1           0       -4.288295   -0.692369    2.239572
     46          8           0       -0.404555    0.021132    4.075792
     47          1           0       -0.926432   -0.446134    4.756906
     48          1           0        0.239967    0.611234    4.516343
     49         20           0       -0.543628   -0.091795    1.681021
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1812162      0.1337729      0.1078669
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1878.5084401053 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12424 LenP2D=   47863.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.78D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001099    0.000022    0.001495 Ang=  -0.21 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11839348     A.U. after   10 cycles
            NFock= 10  Conv=0.74D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12424 LenP2D=   47863.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000053910    0.000012759   -0.000509846
      3        6          -0.000137413   -0.000449797   -0.000571611
      4        6          -0.000512243    0.000161125    0.000631177
      5        7           0.000373588    0.000664062   -0.000025984
      6        6          -0.000136467   -0.000493053    0.000955449
      7        7           0.000746321   -0.000872478   -0.000989828
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000147036   -0.000449048    0.000173677
     10        6           0.000340068   -0.000747510    0.000698815
     11        6           0.000191840    0.001439728    0.001198412
     12        7          -0.000619299    0.000151213   -0.001245413
     13        6           0.001242688    0.000584768   -0.000092603
     14        7          -0.000873006   -0.000720230   -0.000514068
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000536502   -0.000181608   -0.000112020
     17        6          -0.002179902    0.000331197    0.001630295
     18        6           0.001622071    0.000149561    0.000319290
     19        7           0.000304445   -0.000289372   -0.001296508
     20        6           0.001212719    0.000397968   -0.000011485
     21        7          -0.000863499   -0.000751146   -0.000308432
     22        1           0.000055529    0.000054815   -0.000117922
     23        1           0.000071433    0.000211191    0.000060960
     24        1           0.000168141    0.000069329    0.000016046
     25        1          -0.000242967   -0.000047102   -0.000121568
     26        1          -0.000045957   -0.000039467   -0.000039375
     27        1          -0.000155382    0.000329618    0.000269075
     28        1           0.000109705    0.000044451    0.000287482
     29        1           0.000134810   -0.000051129   -0.000003463
     30        1           0.000080157   -0.000047530    0.000068758
     31        1           0.000028118   -0.000066446   -0.000041380
     32        1           0.000082762   -0.000094244    0.000056555
     33        1          -0.000202582    0.000055858    0.000020658
     34        1           0.000048129    0.000010065   -0.000225940
     35        1          -0.000317348   -0.000354501    0.000003448
     36        1           0.000176084    0.000111563    0.000169155
     37        1           0.000050983    0.000089986   -0.000020521
     38        1          -0.000084252    0.000011307    0.000010454
     39        1          -0.000079242    0.000053733    0.000016952
     40        1          -0.000079774    0.000022908    0.000024375
     41        1          -0.000031711    0.000036260   -0.000078893
     42        1          -0.000091024    0.000044248   -0.000100363
     43        1          -0.000121133    0.000082129    0.000049266
     44        1           0.000073958   -0.000086025    0.000051496
     45        1          -0.000008251   -0.000054962   -0.000117018
     46        8           0.000775736    0.001912162    0.002751193
     47        1          -0.000332421   -0.001153687   -0.000588069
     48        1          -0.000219532   -0.000163649   -0.001311507
     49       20          -0.001269472    0.000171465   -0.000685982
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002751193 RMS     0.000583204

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001511107 RMS     0.000297494
 Search for a local minimum.
 Step number  14 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14
 DE= -3.81D-04 DEPred=-2.28D-04 R= 1.67D+00
 TightC=F SS=  1.41D+00  RLast= 2.28D-01 DXNew= 3.6199D+00 6.8370D-01
 Trust test= 1.67D+00 RLast= 2.28D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00147   0.00230   0.00230   0.00230   0.00535
     Eigenvalues ---    0.00736   0.00797   0.01375   0.01415   0.01451
     Eigenvalues ---    0.01722   0.01834   0.01863   0.01873   0.01907
     Eigenvalues ---    0.01930   0.02032   0.02068   0.02150   0.02269
     Eigenvalues ---    0.02281   0.02283   0.02524   0.02711   0.02814
     Eigenvalues ---    0.03216   0.03393   0.03546   0.03799   0.03987
     Eigenvalues ---    0.04004   0.04442   0.04699   0.05308   0.05319
     Eigenvalues ---    0.05326   0.05340   0.05362   0.05418   0.05550
     Eigenvalues ---    0.05551   0.05578   0.05734   0.07394   0.08504
     Eigenvalues ---    0.09172   0.09401   0.09477   0.09514   0.10682
     Eigenvalues ---    0.11321   0.11714   0.12141   0.12894   0.12919
     Eigenvalues ---    0.12939   0.14537   0.15257   0.15748   0.15990
     Eigenvalues ---    0.15993   0.15995   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16003   0.16005   0.16017   0.16027
     Eigenvalues ---    0.16157   0.16493   0.19389   0.20835   0.20958
     Eigenvalues ---    0.22093   0.22752   0.22800   0.23260   0.23320
     Eigenvalues ---    0.23419   0.23761   0.24022   0.24493   0.24903
     Eigenvalues ---    0.24994   0.27395   0.27436   0.28051   0.31926
     Eigenvalues ---    0.32020   0.32401   0.33709   0.33718   0.33777
     Eigenvalues ---    0.33788   0.33873   0.33907   0.34021   0.34023
     Eigenvalues ---    0.34093   0.34100   0.34114   0.34208   0.34237
     Eigenvalues ---    0.34315   0.34532   0.35719   0.36109   0.36237
     Eigenvalues ---    0.36323   0.36359   0.36395   0.39159   0.39391
     Eigenvalues ---    0.40312   0.42563   0.42852   0.43043   0.45196
     Eigenvalues ---    0.45417   0.45472   0.45574   0.45596   0.46987
     Eigenvalues ---    0.49006   0.49542   0.49709   0.51991   0.53039
     Eigenvalues ---    0.54343   0.54821   0.556041000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-6.61205032D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.08032    0.17439   -0.62820    0.12936    0.24414
 Iteration  1 RMS(Cart)=  0.04061524 RMS(Int)=  0.00080930
 Iteration  2 RMS(Cart)=  0.00109650 RMS(Int)=  0.00053869
 New curvilinear step failed, DQL= 5.32D-06 SP=-7.70D-02.
 ITry= 1 IFail=1 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03877645 RMS(Int)=  0.00078150
 Iteration  2 RMS(Cart)=  0.00103174 RMS(Int)=  0.00053769
 New curvilinear step failed, DQL= 4.86D-06 SP=-8.81D-02.
 ITry= 2 IFail=1 DXMaxC= 2.27D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03706570 RMS(Int)=  0.00075697
 Iteration  2 RMS(Cart)=  0.00097285 RMS(Int)=  0.00053666
 New curvilinear step failed, DQL= 4.46D-06 SP=-1.00D-01.
 ITry= 3 IFail=1 DXMaxC= 2.20D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03550185 RMS(Int)=  0.00073524
 Iteration  2 RMS(Cart)=  0.00091897 RMS(Int)=  0.00053560
 New curvilinear step failed, DQL= 4.10D-06 SP=-1.13D-01.
 ITry= 4 IFail=1 DXMaxC= 2.12D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03410548 RMS(Int)=  0.00071588
 Iteration  2 RMS(Cart)=  0.00086922 RMS(Int)=  0.00053451
 New curvilinear step failed, DQL= 3.79D-06 SP=-1.28D-01.
 ITry= 5 IFail=1 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03289834 RMS(Int)=  0.00069850
 Iteration  2 RMS(Cart)=  0.00082278 RMS(Int)=  0.00053338
 New curvilinear step failed, DQL= 3.51D-06 SP=-1.43D-01.
 ITry= 6 IFail=1 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03190221 RMS(Int)=  0.00068282
 Iteration  2 RMS(Cart)=  0.00077898 RMS(Int)=  0.00053222
 New curvilinear step failed, DQL= 3.27D-06 SP=-1.58D-01.
 ITry= 7 IFail=1 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03113768 RMS(Int)=  0.00066861
 Iteration  2 RMS(Cart)=  0.00073733 RMS(Int)=  0.00053102
 New curvilinear step failed, DQL= 3.06D-06 SP=-1.75D-01.
 ITry= 8 IFail=1 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03062214 RMS(Int)=  0.00065578
 Iteration  2 RMS(Cart)=  0.00069769 RMS(Int)=  0.00052977
 New curvilinear step failed, DQL= 2.87D-06 SP=-1.93D-01.
 ITry= 9 IFail=1 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03036815 RMS(Int)=  0.00064433
 Iteration  2 RMS(Cart)=  0.00066039 RMS(Int)=  0.00052848
 New curvilinear step failed, DQL= 2.71D-06 SP=-2.10D-01.
 ITry=10 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00815493 RMS(Int)=  0.00832008 XScale=  5.00419611
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00815659 RMS(Int)=  0.00624821 XScale=  2.50104416
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00816372 RMS(Int)=  0.00418388 XScale=  1.66679036
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00818289 RMS(Int)=  0.00214898 XScale=  1.24989385
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00824193 RMS(Int)=  0.00056224 XScale=  1.00015311
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00037624 RMS(Int)=  0.00051751 XScale=  1.00077766
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000434 RMS(Int)=  0.00051749 XScale=  1.00087053
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000435 RMS(Int)=  0.00051748 XScale=  1.00096351
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000437 RMS(Int)=  0.00051748 XScale=  1.00105662
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000439 RMS(Int)=  0.00051748 XScale=  1.00114985
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000444 RMS(Int)=  0.00051748 XScale=  1.00124318
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000026 RMS(Int)=  0.00051748 XScale=  1.00124294
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00051748 XScale=  1.00124288
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003847 RMS(Int)=  0.00005357 XScale=  5.05020834
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003844 RMS(Int)=  0.00004065 XScale=  2.52514096
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003839 RMS(Int)=  0.00002799 XScale=  1.68345063
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003833 RMS(Int)=  0.00001618 XScale=  1.26260260
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003821 RMS(Int)=  0.00000936 XScale=  1.01008482
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000080 RMS(Int)=  0.00000936 XScale=  1.01007791
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00005   0.00000   0.00000  -0.00001  -6.39522
    Y1       -5.00421   0.00011   0.00001   0.00000  -0.00002  -5.00423
    Z1        5.81251   0.00005   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00033   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95288  -0.00009  -0.00001   0.00000   0.00001   7.95289
    Z8        5.10348   0.00024   0.00000   0.00000   0.00000   5.10348
   X15        9.87683  -0.00026   0.00000   0.00000   0.00001   9.87684
   Y15        0.52824   0.00007   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240   0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93453  -0.00003   0.00031  -0.00050  -0.00033   2.93420
    R2        2.06988  -0.00011   0.00014  -0.00040  -0.00027   2.06962
    R3        2.07101   0.00023   0.00036   0.00035   0.00071   2.07172
    R4        2.07382   0.00010   0.00020   0.00009   0.00029   2.07411
    R5        2.84155  -0.00050   0.00037  -0.00172  -0.00095   2.84060
    R6        2.06973   0.00022   0.00050   0.00016   0.00065   2.07038
    R7        2.07614   0.00005   0.00044   0.00000   0.00044   2.07658
    R8        2.62049  -0.00066   0.00030  -0.00148  -0.00046   2.62003
    R9        2.64829   0.00021   0.00054   0.00017   0.00052   2.64881
   R10        2.66634   0.00038   0.00104   0.00027   0.00179   2.66812
   R11        2.03889   0.00020   0.00033   0.00017   0.00050   2.03939
   R12        2.58433  -0.00039  -0.00012  -0.00078  -0.00111   2.58322
   R13        1.91637   0.00016   0.00018   0.00013   0.00031   1.91667
   R14        2.54981   0.00058   0.00022   0.00035   0.00063   2.55044
   R15        2.03895   0.00014   0.00016   0.00007   0.00023   2.03918
   R16        4.61051  -0.00003   0.00451  -0.00196   0.00319   4.61370
   R17        2.93599  -0.00021  -0.00023  -0.00117  -0.00130   2.93469
   R18        2.07133   0.00009  -0.00001   0.00038   0.00037   2.07170
   R19        2.06998  -0.00007   0.00013  -0.00026  -0.00013   2.06985
   R20        2.07349   0.00001  -0.00003   0.00002  -0.00001   2.07348
   R21        2.84206  -0.00021   0.00037  -0.00020   0.00030   2.84237
   R22        2.07023   0.00013   0.00013   0.00036   0.00049   2.07072
   R23        2.07559   0.00007   0.00014   0.00027   0.00041   2.07600
   R24        2.62043  -0.00103   0.00069  -0.00225  -0.00052   2.61991
   R25        2.64775   0.00057  -0.00015   0.00099   0.00042   2.64817
   R26        2.67035   0.00032   0.00044   0.00041   0.00137   2.67171
   R27        2.03663   0.00047   0.00006   0.00049   0.00055   2.03718
   R28        2.58363   0.00017  -0.00044   0.00050  -0.00059   2.58303
   R29        1.91666   0.00016   0.00009   0.00016   0.00025   1.91691
   R30        2.54857   0.00085   0.00036   0.00093   0.00128   2.54984
   R31        2.03888   0.00008   0.00009   0.00006   0.00016   2.03904
   R32        4.61173   0.00004   0.00318  -0.00022   0.00349   4.61522
   R33        2.91660   0.00000  -0.00066  -0.00028  -0.00096   2.91565
   R34        2.07300   0.00005   0.00011   0.00015   0.00027   2.07327
   R35        2.07313   0.00002   0.00012   0.00005   0.00017   2.07330
   R36        2.06848  -0.00004  -0.00002  -0.00007  -0.00008   2.06840
   R37        2.84485   0.00007   0.00067  -0.00021   0.00050   2.84535
   R38        2.07838  -0.00006  -0.00010  -0.00005  -0.00015   2.07823
   R39        2.07814  -0.00001   0.00001   0.00007   0.00008   2.07823
   R40        2.62225  -0.00104   0.00007  -0.00153  -0.00138   2.62087
   R41        2.64589   0.00119   0.00021   0.00210   0.00229   2.64818
   R42        2.67148   0.00083   0.00056   0.00153   0.00215   2.67362
   R43        2.03876   0.00013   0.00017   0.00029   0.00046   2.03922
   R44        2.58519  -0.00038   0.00011  -0.00093  -0.00085   2.58433
   R45        1.91744   0.00007   0.00001   0.00002   0.00003   1.91748
   R46        2.54756   0.00086  -0.00046   0.00076   0.00029   2.54786
   R47        2.03863   0.00013   0.00001   0.00009   0.00010   2.03873
   R48        4.59261   0.00050   0.00280   0.00269   0.00555   4.59816
   R49        1.84634   0.00097  -0.00015   0.00105   0.00091   1.84725
   R50        1.84934   0.00048   0.00219  -0.00105   0.00114   1.85048
   R51        4.53811  -0.00088   0.00522  -0.00804  -0.00281   4.53529
    A1        1.91635  -0.00008   0.00003  -0.00035  -0.00033   1.91602
    A2        1.94189   0.00004  -0.00041   0.00005  -0.00035   1.94153
    A3        1.95325   0.00001  -0.00035  -0.00035  -0.00069   1.95255
    A4        1.88642   0.00001   0.00004   0.00026   0.00030   1.88672
    A5        1.87435   0.00009   0.00141   0.00130   0.00271   1.87706
    A6        1.88910  -0.00007  -0.00066  -0.00085  -0.00151   1.88759
    A7        1.97447  -0.00083   0.00208  -0.00429  -0.00119   1.97328
    A8        1.90927   0.00019  -0.00017   0.00023   0.00005   1.90932
    A9        1.91161   0.00032  -0.00126   0.00232   0.00051   1.91212
   A10        1.88872   0.00032   0.00062   0.00108   0.00138   1.89010
   A11        1.91899   0.00022  -0.00117   0.00090  -0.00058   1.91841
   A12        1.85695  -0.00017  -0.00020  -0.00003  -0.00010   1.85685
   A13        2.30662  -0.00047   0.00101  -0.00201  -0.00023   2.30639
   A14        2.15146   0.00022  -0.00081   0.00087  -0.00064   2.15082
   A15        1.82447   0.00025  -0.00014   0.00067   0.00040   1.82487
   A16        1.92463  -0.00013  -0.00022  -0.00017  -0.00048   1.92415
   A17        2.22075  -0.00007  -0.00079  -0.00038  -0.00114   2.21961
   A18        2.13732   0.00019   0.00094   0.00046   0.00144   2.13876
   A19        1.90708   0.00011   0.00035  -0.00023   0.00023   1.90731
   A20        2.18392  -0.00002  -0.00024   0.00035   0.00005   2.18397
   A21        2.19212  -0.00009  -0.00014  -0.00011  -0.00031   2.19181
   A22        1.92254  -0.00023  -0.00012  -0.00003   0.00022   1.92275
   A23        2.15693   0.00011  -0.00022   0.00067   0.00030   2.15723
   A24        2.20372   0.00012   0.00029  -0.00064  -0.00051   2.20321
   A25        1.84592   0.00002   0.00007   0.00002  -0.00024   1.84569
   A26        2.20771  -0.00069  -0.00883  -0.00516  -0.01224   2.19547
   A27        2.22204   0.00066   0.00806   0.00424   0.01112   2.23316
   A28        1.93960   0.00005  -0.00018   0.00016  -0.00002   1.93958
   A29        1.91721  -0.00003   0.00012  -0.00059  -0.00047   1.91674
   A30        1.95061   0.00010   0.00033   0.00083   0.00116   1.95177
   A31        1.88746  -0.00002  -0.00036   0.00001  -0.00034   1.88711
   A32        1.88930  -0.00011  -0.00032  -0.00087  -0.00119   1.88811
   A33        1.87746   0.00002   0.00039   0.00045   0.00084   1.87830
   A34        1.97153   0.00017   0.00265   0.00220   0.00504   1.97657
   A35        1.90796  -0.00016  -0.00038  -0.00171  -0.00182   1.90614
   A36        1.91189   0.00018  -0.00055   0.00185   0.00092   1.91282
   A37        1.88971   0.00009  -0.00029   0.00061   0.00025   1.88996
   A38        1.92192  -0.00027  -0.00128  -0.00232  -0.00366   1.91827
   A39        1.85713  -0.00002  -0.00030  -0.00083  -0.00111   1.85602
   A40        2.30185  -0.00058   0.00168  -0.00221   0.00076   2.30260
   A41        2.15525   0.00046  -0.00129   0.00293   0.00013   2.15538
   A42        1.82467   0.00013   0.00004  -0.00031  -0.00018   1.82449
   A43        1.92384   0.00022  -0.00047   0.00104   0.00011   1.92395
   A44        2.22101  -0.00011  -0.00092  -0.00046  -0.00117   2.21984
   A45        2.13793  -0.00011   0.00133  -0.00050   0.00104   2.13897
   A46        1.90769   0.00012   0.00036   0.00040   0.00084   1.90853
   A47        2.18420  -0.00001  -0.00022   0.00023  -0.00003   2.18417
   A48        2.19103  -0.00010  -0.00017  -0.00043  -0.00063   2.19040
   A49        1.92328  -0.00050  -0.00013  -0.00082  -0.00047   1.92281
   A50        2.15642   0.00018  -0.00029   0.00077   0.00025   2.15667
   A51        2.20349   0.00032   0.00035   0.00006   0.00019   2.20368
   A52        1.84525   0.00003   0.00018  -0.00023  -0.00026   1.84499
   A53        2.11217   0.00040  -0.00185  -0.00059   0.00044   2.11262
   A54        2.32142  -0.00044   0.00134   0.00053  -0.00061   2.32080
   A55        1.94580   0.00000   0.00004   0.00002   0.00006   1.94585
   A56        1.94538   0.00005   0.00004   0.00048   0.00052   1.94590
   A57        1.91597   0.00011   0.00041   0.00018   0.00058   1.91655
   A58        1.89961  -0.00008  -0.00023  -0.00091  -0.00114   1.89847
   A59        1.87682  -0.00004  -0.00017   0.00003  -0.00014   1.87668
   A60        1.87774  -0.00005  -0.00010   0.00019   0.00009   1.87783
   A61        1.97172   0.00002   0.00171   0.00023   0.00203   1.97375
   A62        1.90784   0.00005  -0.00016   0.00083   0.00067   1.90851
   A63        1.90819   0.00004  -0.00045   0.00057   0.00007   1.90826
   A64        1.90779  -0.00003  -0.00046  -0.00078  -0.00127   1.90652
   A65        1.90938  -0.00010  -0.00079  -0.00156  -0.00238   1.90700
   A66        1.85530   0.00002   0.00005   0.00075   0.00081   1.85611
   A67        2.30061   0.00073   0.00296   0.00426   0.00733   2.30793
   A68        2.15768  -0.00086  -0.00321  -0.00439  -0.00770   2.14998
   A69        1.82489   0.00012   0.00024   0.00014   0.00038   1.82527
   A70        1.92203   0.00020  -0.00047   0.00057   0.00008   1.92211
   A71        2.22190  -0.00003  -0.00031   0.00026  -0.00003   2.22188
   A72        2.13922  -0.00016   0.00077  -0.00082  -0.00004   2.13917
   A73        1.90919  -0.00006  -0.00012  -0.00065  -0.00076   1.90843
   A74        2.18523  -0.00003   0.00029  -0.00016   0.00013   2.18536
   A75        2.18875   0.00008  -0.00017   0.00082   0.00064   2.18939
   A76        1.92139  -0.00002   0.00003   0.00101   0.00107   1.92246
   A77        2.15382   0.00002  -0.00017  -0.00001  -0.00018   2.15364
   A78        2.20797   0.00000   0.00013  -0.00100  -0.00088   2.20709
   A79        1.84728  -0.00025   0.00031  -0.00108  -0.00077   1.84651
   A80        2.05738  -0.00020  -0.00607   0.00152  -0.00435   2.05303
   A81        2.37848   0.00045   0.00565  -0.00043   0.00511   2.38360
   A82        1.90322  -0.00080   0.00182  -0.00437  -0.00425   1.89897
   A83        2.26758  -0.00071   0.00859   0.00077   0.00766   2.27524
   A84        2.11229   0.00151  -0.00629   0.00388  -0.00410   2.10818
   A85        1.79831   0.00053   0.00415   0.00691   0.01428   1.81259
   A86        1.88696  -0.00037  -0.00844  -0.00248  -0.01117   1.87578
   A87        1.97864   0.00001   0.00062   0.00557   0.00473   1.98337
   A88        1.93472  -0.00010  -0.00760   0.00496  -0.00279   1.93193
   A89        1.82235  -0.00011   0.00202  -0.00223  -0.00145   1.82090
   A90        2.02842   0.00011   0.00863  -0.01032  -0.00130   2.02712
    D1        3.11545   0.00000   0.00801   0.00028   0.00842   3.12387
    D2        1.00863   0.00001   0.00597   0.00158   0.00741   1.01604
    D3       -1.02038  -0.00006   0.00703   0.00016   0.00721  -1.01317
    D4        1.02787   0.00001   0.00820   0.00015   0.00848   1.03635
    D5       -1.07895   0.00002   0.00616   0.00145   0.00747  -1.07148
    D6       -3.10796  -0.00005   0.00722   0.00003   0.00727  -3.10069
    D7       -1.08801   0.00007   0.00958   0.00145   0.01115  -1.07686
    D8        3.08836   0.00008   0.00754   0.00274   0.01014   3.09850
    D9        1.05935   0.00001   0.00860   0.00133   0.00994   1.06929
   D10       -1.89027   0.00022   0.01591   0.03308   0.04835  -1.84192
   D11        1.20696  -0.00001   0.01778   0.01664   0.03409   1.24104
   D12        0.22817   0.00014   0.01746   0.03136   0.04861   0.27678
   D13       -2.95779  -0.00009   0.01933   0.01493   0.03435  -2.92344
   D14        2.24964   0.00023   0.01694   0.03243   0.04896   2.29860
   D15       -0.93631   0.00000   0.01880   0.01599   0.03470  -0.90162
   D16        3.08819   0.00024   0.00053   0.00043   0.00177   3.08996
   D17       -0.08645   0.00009  -0.00097  -0.00287  -0.00380  -0.09025
   D18       -0.01509   0.00044  -0.00106   0.01460   0.01411  -0.00098
   D19        3.09346   0.00029  -0.00256   0.01131   0.00854   3.10200
   D20       -3.09877  -0.00020  -0.00182   0.00258   0.00018  -3.09859
   D21        0.05450  -0.00007   0.00097   0.00147   0.00218   0.05668
   D22        0.00885  -0.00039  -0.00035  -0.01007  -0.01075  -0.00190
   D23       -3.12106  -0.00027   0.00244  -0.01118  -0.00875  -3.12981
   D24        0.01580  -0.00033   0.00209  -0.01380  -0.01232   0.00348
   D25       -3.00159  -0.00023   0.00523  -0.00682  -0.00273  -3.00432
   D26       -3.09461  -0.00018   0.00350  -0.01067  -0.00700  -3.10161
   D27        0.17118  -0.00009   0.00663  -0.00370   0.00259   0.17377
   D28        0.00075   0.00020   0.00172   0.00183   0.00349   0.00424
   D29       -3.14003   0.00012   0.00182   0.00112   0.00337  -3.13666
   D30        3.13060   0.00008  -0.00109   0.00294   0.00148   3.13208
   D31       -0.01019   0.00000  -0.00099   0.00224   0.00136  -0.00882
   D32       -0.00991   0.00007  -0.00230   0.00714   0.00525  -0.00467
   D33        3.00613  -0.00015  -0.00718  -0.00079  -0.00685   2.99928
   D34        3.13084   0.00016  -0.00241   0.00787   0.00537   3.13621
   D35       -0.13630  -0.00006  -0.00729  -0.00006  -0.00673  -0.14303
   D36        0.78628   0.00025   0.03006  -0.02029   0.01016   0.79644
   D37        2.83524   0.00025   0.02063  -0.01235   0.00906   2.84430
   D38       -1.17254   0.00008   0.02549  -0.02394   0.00165  -1.17088
   D39       -2.20484   0.00044   0.03482  -0.01133   0.02323  -2.18161
   D40       -0.15588   0.00043   0.02540  -0.00339   0.02213  -0.13375
   D41        2.11953   0.00027   0.03026  -0.01498   0.01472   2.13425
   D42       -1.03358  -0.00007   0.00020  -0.00186  -0.00181  -1.03539
   D43        1.07164   0.00005   0.00130  -0.00084   0.00055   1.07219
   D44        3.10029   0.00003   0.00040  -0.00176  -0.00130   3.09899
   D45       -3.12156  -0.00005   0.00068  -0.00160  -0.00107  -3.12263
   D46       -1.01633   0.00006   0.00178  -0.00057   0.00129  -1.01504
   D47        1.01232   0.00005   0.00088  -0.00150  -0.00056   1.01176
   D48        1.07912  -0.00011  -0.00010  -0.00230  -0.00254   1.07657
   D49       -3.09884   0.00000   0.00100  -0.00127  -0.00019  -3.09903
   D50       -1.07019  -0.00001   0.00010  -0.00220  -0.00204  -1.07223
   D51        1.74632  -0.00003   0.00146  -0.01707  -0.01498   1.73134
   D52       -1.32897  -0.00024  -0.00851  -0.02645  -0.03441  -1.36339
   D53       -0.36928   0.00000   0.00045  -0.01676  -0.01610  -0.38537
   D54        2.83862  -0.00022  -0.00953  -0.02613  -0.03553   2.80308
   D55       -2.39313   0.00012   0.00168  -0.01484  -0.01292  -2.40605
   D56        0.81476  -0.00009  -0.00830  -0.02422  -0.03236   0.78240
   D57       -3.08449  -0.00013  -0.00376  -0.01052  -0.01445  -3.09894
   D58        0.02684  -0.00005  -0.00800  -0.00746  -0.01535   0.01148
   D59       -0.00002   0.00006   0.00477  -0.00233   0.00230   0.00228
   D60        3.11131   0.00015   0.00053   0.00073   0.00139   3.11270
   D61        3.09609  -0.00011   0.00130   0.00480   0.00617   3.10227
   D62       -0.06902   0.00018   0.00282   0.01368   0.01659  -0.05244
   D63        0.00548  -0.00024  -0.00647  -0.00231  -0.00879  -0.00331
   D64        3.12355   0.00005  -0.00495   0.00657   0.00162   3.12517
   D65       -0.00542   0.00014  -0.00135   0.00609   0.00499  -0.00043
   D66        3.04848  -0.00003  -0.00305   0.00328   0.00069   3.04917
   D67       -3.11845   0.00006   0.00265   0.00321   0.00589  -3.11256
   D68       -0.06456  -0.00012   0.00095   0.00040   0.00159  -0.06297
   D69       -0.00928   0.00035   0.00598   0.00636   0.01251   0.00323
   D70        3.13268   0.00013   0.00074   0.00343   0.00410   3.13678
   D71       -3.12723   0.00006   0.00445  -0.00257   0.00204  -3.12519
   D72        0.01473  -0.00016  -0.00079  -0.00551  -0.00637   0.00836
   D73        0.00889  -0.00030  -0.00283  -0.00752  -0.01059  -0.00171
   D74       -3.02988  -0.00016  -0.00113  -0.00414  -0.00564  -3.03552
   D75       -3.13309  -0.00007   0.00259  -0.00448  -0.00190  -3.13499
   D76        0.11133   0.00006   0.00429  -0.00110   0.00305   0.11438
   D77       -0.30311   0.00030  -0.02554   0.04062   0.01550  -0.28760
   D78       -2.31806   0.00048  -0.01572   0.03765   0.02207  -2.29599
   D79        1.76818   0.00048  -0.02242   0.04879   0.02624   1.79442
   D80        2.72294   0.00012  -0.02758   0.03685   0.00989   2.73283
   D81        0.70799   0.00030  -0.01775   0.03387   0.01646   0.72445
   D82       -1.48896   0.00030  -0.02445   0.04502   0.02063  -1.46833
   D83       -1.06340   0.00006   0.00078  -0.00035   0.00044  -1.06296
   D84        3.09148   0.00005   0.00033  -0.00011   0.00021   3.09169
   D85        1.06719  -0.00003   0.00061  -0.00179  -0.00118   1.06601
   D86        1.06323  -0.00001   0.00053  -0.00117  -0.00063   1.06260
   D87       -1.06508  -0.00002   0.00008  -0.00093  -0.00086  -1.06594
   D88       -3.08937  -0.00010   0.00036  -0.00261  -0.00224  -3.09162
   D89       -3.14124   0.00004   0.00070  -0.00052   0.00019  -3.14104
   D90        1.01364   0.00003   0.00025  -0.00027  -0.00004   1.01360
   D91       -1.01065  -0.00005   0.00053  -0.00195  -0.00142  -1.01207
   D92        0.03045   0.00003   0.00234   0.00526   0.00755   0.03800
   D93       -3.10625  -0.00005   0.00189   0.00102   0.00286  -3.10339
   D94        2.15879   0.00009   0.00296   0.00592   0.00887   2.16766
   D95       -0.97791   0.00000   0.00251   0.00168   0.00418  -0.97373
   D96       -2.09947   0.00004   0.00232   0.00550   0.00780  -2.09167
   D97        1.04702  -0.00004   0.00187   0.00126   0.00310   1.05012
   D98       -3.13951   0.00004   0.00004  -0.00091  -0.00096  -3.14046
   D99        0.01060  -0.00004   0.00019  -0.00252  -0.00240   0.00820
   D100      -0.00212   0.00011   0.00043   0.00273   0.00308   0.00096
   D101      -3.13520   0.00003   0.00058   0.00112   0.00164  -3.13356
   D102       3.13806   0.00005   0.00196  -0.00041   0.00161   3.13967
   D103      -0.00743   0.00006   0.00076   0.00324   0.00399  -0.00343
   D104       0.00024  -0.00002   0.00162  -0.00369  -0.00200  -0.00177
   D105       3.13793  -0.00001   0.00042  -0.00004   0.00038   3.13831
   D106       0.00323  -0.00016  -0.00232  -0.00079  -0.00304   0.00019
   D107       3.13618  -0.00009  -0.00383   0.00020  -0.00380   3.13238
   D108       3.13679  -0.00008  -0.00246   0.00074  -0.00168   3.13511
   D109      -0.01345  -0.00001  -0.00398   0.00172  -0.00244  -0.01589
   D110       0.00182  -0.00008  -0.00320   0.00340   0.00017   0.00199
   D111       3.13860   0.00002  -0.00089   0.00255   0.00155   3.14016
   D112      -3.13586  -0.00009  -0.00200  -0.00025  -0.00222  -3.13808
   D113       0.00092   0.00001   0.00031  -0.00111  -0.00083   0.00008
   D114      -0.00304   0.00015   0.00333  -0.00159   0.00171  -0.00133
   D115      -3.13358   0.00006   0.00590  -0.00286   0.00279  -3.13079
   D116      -3.13964   0.00004   0.00093  -0.00071   0.00028  -3.13936
   D117       0.01301  -0.00005   0.00351  -0.00198   0.00135   0.01436
   D118      -1.09844  -0.00019   0.00496  -0.00343   0.00067  -1.09777
   D119       0.86059   0.00020   0.00369   0.00592   0.01009   0.87067
   D120       2.93716   0.00005   0.00553  -0.00049   0.00511   2.94228
   D121       2.03112  -0.00009   0.00237  -0.00206  -0.00047   2.03066
   D122      -2.29304   0.00029   0.00110   0.00730   0.00895  -2.28409
   D123      -0.21646   0.00014   0.00294   0.00089   0.00398  -0.21248
   D124      -1.52858   0.00077   0.01886   0.03193   0.05189  -1.47669
   D125       2.81046   0.00020   0.01300   0.02258   0.03373   2.84419
   D126       0.67370   0.00034   0.01409   0.02429   0.03914   0.71284
   D127       1.62976   0.00033  -0.02224   0.00836  -0.01279   1.61697
   D128      -0.31439  -0.00023  -0.02811  -0.00099  -0.03095  -0.34534
   D129      -2.45115  -0.00009  -0.02701   0.00073  -0.02554  -2.47669
         Item               Value     Threshold  Converged?
 Maximum Force            0.001511     0.000450     NO 
 RMS     Force            0.000301     0.000300     NO 
 Maximum Displacement     0.235030     0.001800     NO 
 RMS     Displacement     0.040968     0.001200     NO 
 Predicted change in Energy=-1.575035D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384204   -2.648122    3.075849
      2          6           0       -3.382508   -3.093332    1.588335
      3          6           0       -2.125213   -2.708368    0.859933
      4          6           0       -1.858409   -1.723937   -0.079209
      5          7           0       -0.884639   -3.317355    1.094140
      6          6           0        0.067501   -2.714092    0.320742
      7          7           0       -0.486658   -1.726543   -0.413541
      8          6           0       -2.046019    4.208489    2.700645
      9          6           0       -2.552344    4.026565    1.243847
     10          6           0       -1.520930    3.427978    0.327201
     11          6           0       -1.327330    2.133446   -0.129746
     12          7           0       -0.458534    4.157707   -0.222879
     13          6           0        0.326764    3.322804   -0.967600
     14          7           0       -0.170387    2.068719   -0.939778
     15          6           0        5.226600    0.279535    2.435484
     16          6           0        5.880343   -0.091170    1.087999
     17          6           0        4.885401   -0.223474   -0.034363
     18          6           0        3.512067   -0.037946   -0.089444
     19          7           0        5.243495   -0.596552   -1.336818
     20          6           0        4.124457   -0.630349   -2.122221
     21          7           0        3.038365   -0.293240   -1.397935
     22          1           0       -4.328475   -2.938544    3.548563
     23          1           0       -3.278988   -1.560528    3.165058
     24          1           0       -2.571328   -3.118040    3.644245
     25          1           0       -4.233334   -2.636547    1.070866
     26          1           0       -3.531199   -4.180520    1.529605
     27          1           0       -2.567726   -1.055882   -0.543147
     28          1           0       -0.725365   -4.092194    1.728948
     29          1           0        1.106372   -3.005907    0.316614
     30          1           0       -1.743734    3.249126    3.136670
     31          1           0       -2.844562    4.628477    3.321661
     32          1           0       -1.190069    4.893017    2.752584
     33          1           0       -3.431161    3.372036    1.246605
     34          1           0       -2.888836    4.994189    0.847188
     35          1           0       -1.925979    1.266060    0.096986
     36          1           0       -0.306101    5.152549   -0.096268
     37          1           0        1.208137    3.648307   -1.498168
     38          1           0        4.709301    1.245401    2.378984
     39          1           0        4.510502   -0.486158    2.758959
     40          1           0        5.995185    0.362106    3.210401
     41          1           0        6.430463   -1.037079    1.197896
     42          1           0        6.626636    0.671966    0.823200
     43          1           0        2.859882    0.262414    0.716107
     44          1           0        6.186499   -0.806877   -1.646802
     45          1           0        4.141452   -0.890114   -3.169190
     46          8           0       -0.046398   -0.090004   -4.094232
     47          1           0        0.257169   -0.641761   -4.841866
     48          1           0       -0.769124    0.492953   -4.405239
     49         20           0        0.648877   -0.066262   -1.797299
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552711   0.000000
     3  C    2.549308   1.503183   0.000000
     4  C    3.624439   2.641746   1.386461   0.000000
     5  N    3.259274   2.556123   1.401692   2.205437   0.000000
     6  C    4.416926   3.695021   2.258042   2.202157   1.366983
     7  N    4.628275   3.776449   2.295774   1.411908   2.227594
     8  C    6.996044   7.505999   7.158030   6.554118   7.782544
     9  C    6.971347   7.176405   6.759375   5.941406   7.532385
    10  C    6.924294   6.898073   6.188998   5.178927   6.818546
    11  C    6.113098   5.873225   5.005921   3.894099   5.604026
    12  N    8.109282   8.025440   7.147956   6.047647   7.602148
    13  C    8.110038   7.839535   6.762182   5.570801   7.057619
    14  N    6.978716   6.584516   5.466339   4.239604   5.801446
    15  C    9.117411   9.284968   8.090678   7.780420   7.216929
    16  C    9.814346   9.750063   8.425595   7.994785   7.494884
    17  C    9.161807   8.900986   7.491540   6.908862   6.643717
    18  C    8.024379   7.725639   6.309627   5.628915   5.611277
    19  N    9.905441   9.444488   7.973916   7.299974   7.132065
    20  C    9.352611   8.728634   7.229784   6.415959   6.531158
    21  N    8.173714   7.614850   6.131341   5.269187   5.544878
    22  H    1.095194   2.182041   3.483686   4.553814   4.245903
    23  H    1.096307   2.201422   2.821761   3.545421   3.620504
    24  H    1.097572   2.210292   2.849429   4.039293   3.063933
    25  H    2.177410   1.095597   2.119865   2.792095   3.417279
    26  H    2.181908   1.098879   2.143010   3.379542   2.817616
    27  H    4.037202   3.059132   2.212501   1.079197   3.260023
    28  H    3.311934   2.842166   2.151682   3.187767   1.014261
    29  H    5.282675   4.666365   3.290420   3.254235   2.160017
    30  H    6.121469   6.731248   6.389115   5.923376   6.930271
    31  H    7.300722   7.932222   7.772185   7.272660   8.481710
    32  H    7.860503   8.363256   7.889086   7.228403   8.381762
    33  H    6.292110   6.474576   6.231078   5.495478   7.159328
    34  H    7.976042   8.136400   7.740327   6.859534   8.553336
    35  H    5.130387   4.832174   4.051895   2.995946   4.804830
    36  H    8.965909   8.960845   8.125116   7.049541   8.572693
    37  H    9.036384   8.720678   7.555076   6.346508   7.721413
    38  H    9.008328   9.215591   8.040546   7.615412   7.332240
    39  H    8.191513   8.394481   7.251015   7.081689   6.316237
    40  H    9.851523  10.124835   8.994074   8.766530   8.083872
    41  H   10.121752  10.033695   8.723934   8.414760   7.662973
    42  H   10.784912  10.721281   9.382050   8.862882   8.509251
    43  H    7.282047   7.140676   5.804946   5.180771   5.194140
    44  H   10.830142  10.356635   8.887291   8.247357   7.988508
    45  H    9.936127   9.170507   7.668831   6.800116   7.023466
    46  O    8.312339   7.241629   5.976710   4.698248   6.167467
    47  H    8.942891   7.784918   6.515914   5.322564   6.610499
    48  H    8.524768   7.457489   6.309474   4.981534   6.691409
    49  Ca   6.832226   6.072704   4.662314   3.462109   4.613208
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349636   0.000000
     8  C    7.619254   6.881451   0.000000
     9  C    7.290554   6.333424   1.552972   0.000000
    10  C    6.344145   5.309190   2.553067   1.504115   0.000000
    11  C    5.064298   3.960655   3.582378   2.640325   1.386396
    12  N    6.913310   5.887405   3.327113   2.559790   1.401349
    13  C    6.178281   5.144370   4.457641   3.697978   2.258660
    14  N    4.951846   3.844603   4.620529   3.778241   2.297126
    15  C    6.328526   6.691981   8.270307   8.716203   7.738650
    16  C    6.423203   6.742979   9.160508   9.385641   8.230556
    17  C    5.435203   5.591244   8.669899   8.661219   7.382744
    18  C    4.381216   4.352724   7.530546   7.421254   6.125135
    19  N    5.832872   5.913034   9.619072   9.423808   8.045076
    20  C    5.173872   5.038215   9.205931   8.808913   7.371573
    21  N    4.200049   3.930544   7.931891   7.542928   6.132759
    22  H    5.458370   5.650378   7.550407   7.548451   7.667599
    23  H    4.540906   4.542141   5.917554   5.952703   6.002449
    24  H    4.262894   4.769460   7.405698   7.537086   7.413263
    25  H    4.366449   4.131483   7.368517   6.874061   6.684956
    26  H    4.069693   4.366583   8.599568   8.270192   7.960917
    27  H    3.231158   2.190303   6.205479   5.387472   4.685967
    28  H    2.123875   3.200554   8.461067   8.335912   7.690955
    29  H    1.079086   2.169710   8.226097   7.981330   6.949654
    30  H    6.838859   6.240315   1.096298   2.200236   2.823959
    31  H    8.449790   7.739363   1.095319   2.182888   3.487118
    32  H    8.084766   7.371412   1.097236   2.209710   2.852769
    33  H    7.080876   6.117328   2.175432   1.095780   2.120711
    34  H    8.272525   7.247630   2.182422   1.098572   2.143495
    35  H    4.457088   3.359755   3.930820   3.054181   2.211550
    36  H    7.886540   6.888772   3.426557   2.847693   2.151577
    37  H    6.714879   5.739143   5.341663   4.669362   3.290641
    38  H    6.438964   6.605198   7.383610   7.858429   6.912975
    39  H    5.536140   6.047720   8.064185   8.517278   7.590262
    40  H    7.276714   7.714254   8.928352   9.505570   8.614197
    41  H    6.638454   7.135732  10.080922  10.311811   9.160758
    42  H    7.398656   7.607978   9.552316   9.781818   8.615361
    43  H    4.100401   4.053565   6.601346   6.613588   5.418815
    44  H    6.704539   6.848193  10.574902  10.396413   9.013054
    45  H    5.666004   5.450928   9.936575   9.405081   7.933047
    46  O    5.137198   4.052107   8.285281   7.191731   5.839478
    47  H    5.566242   4.619534   9.258460   8.168387   6.814959
    48  H    5.772345   4.575980   8.119683   6.897714   5.619214
    49  Ca   3.440217   2.441466   6.765165   6.020600   4.629392
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204793   0.000000
    13  C    2.202862   1.366882   0.000000
    14  N    1.413810   2.227295   1.349319   0.000000
    15  C    7.278145   7.377524   6.697079   6.612189   0.000000
    16  C    7.640836   7.742914   6.835419   6.737087   1.542893
    17  C    6.645465   6.912881   5.850487   5.624493   2.543537
    18  C    5.304370   5.778147   4.712956   4.326844   3.068497
    19  N    7.217040   7.507128   6.298565   6.047432   3.872735
    20  C    6.428881   6.894693   5.602057   5.208534   4.776535
    21  N    5.153291   5.781003   4.540236   4.010592   4.451016
    22  H    6.947079   8.919473   9.015068   7.906174  10.143689
    23  H    5.320728   7.220200   7.343517   6.299565   8.732877
    24  H    6.585488   8.506177   8.435196   7.326681   8.591409
    25  H    5.713070   7.879390   7.775841   6.533740   9.992801
    26  H    6.890331   9.057511   8.798851   7.513049   9.869739
    27  H    3.446926   5.633185   5.266035   3.958242   8.450272
    28  H    6.525006   8.481845   7.959933   6.736984   7.418699
    29  H    5.703954   7.352370   6.504581   5.381492   5.679791
    30  H    3.476723   3.709963   4.597545   4.526169   7.608921
    31  H    4.520994   4.298665   5.491799   5.644771   9.210986
    32  H    3.992731   3.151064   4.313481   4.759196   7.909387
    33  H    2.802597   3.407810   4.362010   4.136611   9.270049
    34  H    3.402433   2.784082   4.053032   4.375110   9.518978
    35  H    1.078029   3.258425   3.230849   2.191174   7.589544
    36  H    3.187321   1.014385   2.123136   3.199990   7.795307
    37  H    3.255146   2.159546   1.079014   2.169614   6.555172
    38  H    6.597217   6.477479   5.892526   5.958472   1.097127
    39  H    7.020486   7.426181   6.774888   6.489898   1.097142
    40  H    8.240962   8.236777   7.638876   7.625667   1.094549
    41  H    8.485177   8.744294   7.807247   7.601767   2.171264
    42  H    8.143071   7.965193   7.065571   7.159507   2.171074
    43  H    4.663580   5.202585   4.314806   3.897080   2.925389
    44  H    8.210030   8.416123   7.200839   7.012770   4.332062
    45  H    6.948937   7.437817   6.094877   5.684798   5.827349
    46  O    4.722464   5.761968   4.643526   3.824400   8.401087
    47  H    5.693548   6.699415   5.543695   4.770304   8.860240
    48  H    4.613312   5.569472   4.585454   3.853692   9.098887
    49  Ca   3.394826   4.641883   3.503987   2.442270   6.244323
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505692   0.000000
    18  C    2.645361   1.386903   0.000000
    19  N    2.557483   1.401359   2.205861   0.000000
    20  C    3.698562   2.259144   2.204120   1.367569   0.000000
    21  N    3.781208   2.296897   1.414821   2.226731   1.348269
    22  H   10.880343  10.252047   9.117163  10.998839  10.437318
    23  H    9.506131   8.870246   7.682999   9.686530   9.145029
    24  H    9.334189   8.804174   7.774003   9.604184   9.180102
    25  H   10.429080   9.497146   8.251684   9.988434   9.169150
    26  H   10.271072   9.430979   8.330056   9.902346   9.195032
    27  H    8.658012   7.516706   6.181094   7.864863   6.889112
    28  H    7.749476   7.039670   6.139976   7.566090   7.094832
    29  H    5.646373   4.705972   3.842011   5.065039   4.549729
    30  H    8.572117   8.127720   6.988283   9.144545   8.783048
    31  H   10.168004   9.724025   8.591734  10.696683  10.288749
    32  H    8.809296   8.417654   7.382520   9.394111   9.083804
    33  H    9.935948   9.150616   7.849931   9.882987   9.189964
    34  H   10.139890   9.404249   8.195805  10.107476   9.467793
    35  H    7.985163   6.973583   5.595313   7.544963   6.717813
    36  H    8.195802   7.473765   6.443578   8.086356   7.561498
    37  H    6.519314   5.536758   4.569580   5.859094   5.215484
    38  H    2.196453   2.830698   3.028776   4.181547   4.911347
    39  H    2.196495   2.830583   3.051420   4.162314   4.898545
    40  H    2.173302   3.478940   4.149083   4.707575   5.737722
    41  H    1.099751   2.137202   3.342536   2.833325   4.062791
    42  H    1.099750   2.137552   3.322263   2.861450   4.078287
    43  H    3.063741   2.214050   1.079108   3.260971   3.232999
    44  H    2.843431   2.152481   3.188919   1.014684   2.123488
    45  H    4.667516   3.290138   3.256863   2.158302   1.078847
    46  O    7.872851   6.389288   5.357585   5.986894   4.645088
    47  H    8.190637   6.686373   5.791759   6.095150   4.727845
    48  H    8.644783   7.182721   6.102175   6.837676   5.515534
    49  Ca   5.974429   4.591383   3.333981   4.647985   3.536019
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.259363   0.000000
    23  H    7.895307   1.774099   0.000000
    24  H    8.054299   1.768881   1.776583   0.000000
    25  H    8.028927   2.497846   2.540519   3.101030   0.000000
    26  H    8.175610   2.500868   3.098818   2.553805   1.757069
    27  H    5.721935   4.835984   3.809376   4.667629   2.806740
    28  H    6.194765   4.198131   3.872045   2.832829   3.854585
    29  H    3.745776   6.323574   5.425323   4.960966   5.405347
    30  H    7.481943   6.718468   5.048821   6.440757   6.716161
    31  H    9.005928   7.714486   6.206210   7.758044   7.731452
    32  H    7.874245   8.474464   6.795732   8.178018   8.293611
    33  H    7.891933   6.776991   5.294696   6.972021   6.064441
    34  H    8.254041   8.502837   6.963408   8.586769   7.751506
    35  H    5.413955   5.946769   4.385579   5.676254   4.637097
    36  H    6.521995   9.743207   8.033662   9.355498   8.800874
    37  H    4.346905   9.975478   8.307342   9.301195   8.701088
    38  H    4.407331  10.027697   8.503171   8.581845   9.836230
    39  H    4.414088   9.206800   7.873712   7.606763   9.161250
    40  H    5.514438  10.843735   9.471477   9.256607  10.871621
    41  H    4.335662  11.175686   9.920543   9.557577  10.783831
    42  H    4.329059  11.852335  10.420639  10.340454  11.355464
    43  H    2.193122   8.363098   6.856107   7.035588   7.670955
    44  H    3.199454  11.920591  10.645067  10.489814  10.922744
    45  H    2.170346  11.002906   9.779320   9.820793   9.548044
    46  O    4.102083   9.212094   8.081421   8.684947   7.119940
    47  H    4.440403   9.833750   8.801101   9.281511   7.687925
    48  H    4.915175   9.365207   8.235629   9.004521   7.195988
    49  Ca   2.433242   7.848711   6.502764   7.020931   6.218417
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.871427   0.000000
    28  H    2.814292   4.216147   0.000000
    29  H    4.935395   4.247444   2.555380   0.000000
    30  H    7.808799   5.723033   7.544119   7.429755   0.000000
    31  H    9.015619   6.879340   9.114705   9.106262   1.774445
    32  H    9.450167   6.938961   9.055264   8.579078   1.776638
    33  H    7.558519   4.853369   7.954163   7.882401   2.536703
    34  H    9.222452   6.216068   9.381922   8.957942   3.098100
    35  H    5.856139   2.492594   5.728495   5.243384   3.633930
    36  H   10.007543   6.622633   9.432522   8.290112   4.017673
    37  H    9.639463   6.107258   8.606280   6.897996   5.509501
    38  H    9.902924   8.172507   7.645133   5.942061   6.799313
    39  H    8.934683   7.831334   6.440397   4.888996   7.294551
    40  H   10.687025   9.456387   8.197639   6.604393   8.260217
    41  H   10.451123   9.165097   7.798822   5.744467   9.431220
    42  H   11.279505   9.454557   8.807356   6.652571   9.058531
    43  H    7.826069   5.725605   5.730833   3.730457   5.997738
    44  H   10.765904   8.827033   8.364381   5.873537  10.110458
    45  H    9.579928   7.206709   7.611241   5.083220   9.567267
    46  O    7.778413   4.460966   7.098447   5.411740   8.143505
    47  H    8.214025   5.160477   7.486419   5.737617   9.099431
    48  H    8.043182   4.533168   7.658572   6.168905   8.088680
    49  Ca   6.743029   3.591487   5.525494   3.649580   6.407842
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769514   0.000000
    33  H    2.495716   3.099008   0.000000
    34  H    2.501744   2.554717   1.756425   0.000000
    35  H    4.748493   4.555062   2.832373   3.922862   0.000000
    36  H    4.289601   2.994113   3.839210   2.754216   4.214991
    37  H    6.373057   5.036822   5.397517   4.908898   4.247622
    38  H    8.330348   6.946024   8.489522   8.609965   7.016757
    39  H    8.976252   7.837862   8.957839   9.404216   7.182245
    40  H    9.816081   8.506858  10.088219  10.294017   8.558932
    41  H   11.074069   9.780368  10.802514  11.106238   8.737652
    42  H   10.564085   9.090691  10.422520  10.451143   8.603926
    43  H    7.641473   6.480110   7.037642   7.446787   4.929004
    44  H   11.652844  10.308111  10.878167  11.055951   8.552787
    45  H   11.017731   9.845665   9.747289  10.009059   7.220159
    46  O    9.224384   8.545020   7.208806   7.638462   4.789367
    47  H   10.199967   9.508098   8.172137   8.603872   5.726969
    48  H    9.006386   8.412620   6.878873   7.234797   4.712327
    49  Ca   7.774860   6.976934   6.142797   6.716911   3.463131
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553622   0.000000
    38  H    6.822532   5.750166   0.000000
    39  H    7.946510   6.791358   1.783873   0.000000
    40  H    8.578381   7.475665   1.767756   1.768513   0.000000
    41  H    9.239462   7.516269   3.093070   2.535091   2.489451
    42  H    8.305654   6.603597   2.534850   3.092967   2.488669
    43  H    5.881907   4.369846   2.674280   2.730961   4.007688
    44  H    8.948340   6.682429   4.754042   4.724676   4.999555
    45  H    8.107858   5.656317   5.972028   5.953346   6.760442
    46  O    6.598145   4.721057   8.142635   8.239448   9.490142
    47  H    7.510792   5.521715   8.690428   8.711349   9.938390
    48  H    6.363447   4.724075   8.752428   8.953147  10.186804
    49  Ca   5.571489   3.768326   5.970665   5.987315   7.337818
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760601   0.000000
    43  H    3.830124   3.790467   0.000000
    44  H    2.864405   2.912320   4.218187   0.000000
    45  H    4.932810   4.955342   4.250445   2.550846   0.000000
    46  O    8.417441   8.324129   5.631166   6.734451   4.362794
    47  H    8.645494   8.624903   6.203444   6.737407   4.236411
    48  H    9.250415   9.059022   6.281005   7.594684   5.249233
    49  Ca   6.583344   6.568531   3.363597   5.588956   3.841731
                   46         47         48         49
    46  O    0.000000
    47  H    0.977520   0.000000
    48  H    0.979232   1.591068   0.000000
    49  Ca   2.399974   3.123143   3.020728   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.364002   -3.185405   -1.940787
      2          6           0        3.991796   -3.522329   -0.471482
      3          6           0        2.624620   -3.032726   -0.083314
      4          6           0        2.205405   -1.972985    0.706296
      5          7           0        1.438697   -3.603341   -0.565730
      6          6           0        0.370150   -2.906021   -0.075226
      7          7           0        0.795768   -1.892962    0.708405
      8          6           0        3.377590    3.731387   -2.300793
      9          6           0        3.521169    3.632909   -0.757612
     10          6           0        2.272355    3.146234   -0.074988
     11          6           0        1.902997    1.897263    0.400132
     12          7           0        1.155854    3.958280    0.165397
     13          6           0        0.172075    3.213265    0.753185
     14          7           0        0.588126    1.940307    0.917936
     15          6           0       -3.975072    0.146094   -3.518173
     16          6           0       -4.943662   -0.098749   -2.342416
     17          6           0       -4.245245   -0.192652   -1.011813
     18          6           0       -2.913610   -0.062537   -0.646684
     19          7           0       -4.916453   -0.455727    0.189884
     20          6           0       -4.013728   -0.480934    1.216869
     21          7           0       -2.771633   -0.243370    0.749332
     22          1           0        5.373500   -3.549080   -2.160115
     23          1           0        4.345938   -2.103506   -2.117017
     24          1           0        3.678923   -3.659685   -2.655202
     25          1           0        4.724759   -3.066410    0.203230
     26          1           0        4.059161   -4.607868   -0.314628
     27          1           0        2.825680   -1.304322    1.283199
     28          1           0        1.385894   -4.414183   -1.172748
     29          1           0       -0.656621   -3.152105   -0.297958
     30          1           0        3.129104    2.757033   -2.737552
     31          1           0        4.321373    4.071240   -2.740675
     32          1           0        2.598381    4.446397   -2.593236
     33          1           0        4.337002    2.942894   -0.514649
     34          1           0        3.812472    4.611210   -0.351496
     35          1           0        2.486241    0.991052    0.372670
     36          1           0        1.095194    4.947088   -0.052675
     37          1           0       -0.787703    3.613357    1.041328
     38          1           0       -3.429499    1.090523   -3.399464
     39          1           0       -3.249434   -0.670738   -3.617959
     40          1           0       -4.537074    0.205672   -4.455532
     41          1           0       -5.507572   -1.025716   -2.521835
     42          1           0       -5.685177    0.712617   -2.306499
     43          1           0       -2.076177    0.151130   -1.292847
     44          1           0       -5.916233   -0.602774    0.281544
     45          1           0       -4.287919   -0.663994    2.244108
     46          8           0       -0.388937    0.020606    4.078020
     47          1           0       -0.889093   -0.462639    4.764944
     48          1           0        0.274822    0.592928    4.514789
     49         20           0       -0.530601   -0.090708    1.684819
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1801067      0.1342025      0.1078507
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.6901494710 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12423 LenP2D=   47856.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.78D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000312   -0.000593    0.001485 Ang=  -0.19 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11855396     A.U. after   10 cycles
            NFock= 10  Conv=0.70D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12423 LenP2D=   47856.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000256185   -0.000142194   -0.000629420
      3        6           0.000366675    0.000474586    0.000699394
      4        6          -0.000352209   -0.000927994   -0.000593943
      5        7          -0.000193121    0.000064266   -0.000373799
      6        6           0.000202159   -0.000001739    0.000302596
      7        7           0.000465166    0.000249007    0.000098712
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000267869   -0.000440362   -0.000087954
     10        6          -0.000070134   -0.000229006   -0.000194338
     11        6           0.000472298    0.001172105    0.000923397
     12        7           0.000082279    0.000151936    0.000128008
     13        6           0.000098094    0.000196722   -0.001352047
     14        7          -0.000353482   -0.000872170    0.000748890
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000148437   -0.000022485   -0.000137194
     17        6          -0.000682250    0.000270056    0.000712176
     18        6           0.001105731   -0.000190030    0.000292984
     19        7          -0.000319063   -0.000243838   -0.000677857
     20        6           0.000696943    0.000239818   -0.000296461
     21        7          -0.000563922   -0.000331608    0.000120293
     22        1           0.000061963    0.000026360    0.000048544
     23        1          -0.000041312    0.000011394   -0.000022329
     24        1          -0.000077987    0.000007811    0.000027283
     25        1          -0.000064135   -0.000142082   -0.000013841
     26        1          -0.000055557    0.000158351   -0.000001832
     27        1          -0.000012183    0.000199719    0.000054113
     28        1           0.000005078   -0.000005651    0.000054163
     29        1           0.000018411   -0.000039257   -0.000110976
     30        1           0.000009373    0.000014662    0.000013253
     31        1           0.000020162   -0.000016624   -0.000008468
     32        1           0.000017750   -0.000041407   -0.000022632
     33        1          -0.000071128    0.000078104   -0.000051533
     34        1           0.000030044   -0.000026568   -0.000007305
     35        1          -0.000271179   -0.000405662   -0.000242701
     36        1           0.000128810    0.000035963    0.000203078
     37        1          -0.000021245    0.000043768   -0.000029836
     38        1          -0.000012110   -0.000028264   -0.000006278
     39        1          -0.000008294    0.000030466   -0.000026160
     40        1          -0.000046756    0.000015754    0.000035162
     41        1           0.000011602    0.000034463   -0.000002353
     42        1          -0.000023356   -0.000004633    0.000017031
     43        1          -0.000050552    0.000031720   -0.000041831
     44        1           0.000037668   -0.000032242    0.000072224
     45        1          -0.000048372   -0.000028586   -0.000102703
     46        8          -0.000889765    0.001115186    0.002124989
     47        1           0.000295595   -0.000786142   -0.000141517
     48        1           0.000456534    0.000118685   -0.001122648
     49       20          -0.000345008    0.000112002   -0.000522011
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002124989 RMS     0.000398036

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001577643 RMS     0.000212165
 Search for a local minimum.
 Step number  15 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15
 DE= -1.60D-04 DEPred=-1.58D-04 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.73D-01 DXNew= 3.6199D+00 5.2017D-01
 Trust test= 1.02D+00 RLast= 1.73D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00135   0.00229   0.00230   0.00230   0.00497
     Eigenvalues ---    0.00734   0.00778   0.01367   0.01434   0.01480
     Eigenvalues ---    0.01708   0.01837   0.01865   0.01880   0.01906
     Eigenvalues ---    0.01960   0.01978   0.02090   0.02155   0.02270
     Eigenvalues ---    0.02281   0.02283   0.02513   0.02807   0.02963
     Eigenvalues ---    0.03213   0.03437   0.03617   0.03795   0.03983
     Eigenvalues ---    0.03999   0.04413   0.04765   0.05308   0.05322
     Eigenvalues ---    0.05327   0.05336   0.05359   0.05421   0.05549
     Eigenvalues ---    0.05550   0.05571   0.05758   0.07438   0.08664
     Eigenvalues ---    0.09233   0.09420   0.09505   0.09520   0.10660
     Eigenvalues ---    0.11104   0.11719   0.11992   0.12911   0.12915
     Eigenvalues ---    0.12941   0.14631   0.15447   0.15653   0.15986
     Eigenvalues ---    0.15991   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16005   0.16013   0.16019   0.16085
     Eigenvalues ---    0.16143   0.16439   0.19083   0.20849   0.21625
     Eigenvalues ---    0.22177   0.22751   0.22802   0.23056   0.23320
     Eigenvalues ---    0.23484   0.23791   0.24010   0.24449   0.24904
     Eigenvalues ---    0.25073   0.27397   0.27443   0.28056   0.31924
     Eigenvalues ---    0.32033   0.32383   0.33709   0.33717   0.33778
     Eigenvalues ---    0.33793   0.33885   0.33908   0.34022   0.34024
     Eigenvalues ---    0.34092   0.34101   0.34113   0.34208   0.34237
     Eigenvalues ---    0.34317   0.34553   0.35718   0.36120   0.36245
     Eigenvalues ---    0.36323   0.36360   0.36389   0.39249   0.39449
     Eigenvalues ---    0.40304   0.42570   0.42817   0.43041   0.45203
     Eigenvalues ---    0.45418   0.45474   0.45572   0.45591   0.46406
     Eigenvalues ---    0.49006   0.49505   0.49693   0.51843   0.52926
     Eigenvalues ---    0.54347   0.54729   0.555221000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-3.48225381D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.05855    0.12027   -0.18819    0.11154   -0.10216
 Iteration  1 RMS(Cart)=  0.04164697 RMS(Int)=  0.00053684
 Iteration  2 RMS(Cart)=  0.00091358 RMS(Int)=  0.00011030
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00011030
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00028   0.00000   0.00000   0.00000  -6.39522
    Y1       -5.00423  -0.00004   0.00001   0.00000   0.00000  -5.00423
    Z1        5.81251  -0.00012   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642  -0.00011   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95289  -0.00004   0.00000   0.00000   0.00000   7.95289
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87684   0.00003   0.00000   0.00000   0.00000   9.87684
   Y15        0.52825  -0.00002   0.00000   0.00000   0.00000   0.52825
   Z15        4.60240  -0.00008   0.00000   0.00000   0.00000   4.60240
    R1        2.93420   0.00020  -0.00008   0.00065   0.00063   2.93483
    R2        2.06962  -0.00004   0.00001  -0.00013  -0.00009   2.06953
    R3        2.07172   0.00001   0.00003   0.00023   0.00015   2.07187
    R4        2.07411  -0.00005  -0.00001   0.00003   0.00008   2.07419
    R5        2.84060  -0.00009   0.00012  -0.00042  -0.00033   2.84027
    R6        2.07038   0.00000   0.00004   0.00024   0.00027   2.07065
    R7        2.07658  -0.00015   0.00009  -0.00025  -0.00016   2.07642
    R8        2.62003  -0.00035   0.00018  -0.00102  -0.00097   2.61906
    R9        2.64881  -0.00004   0.00011   0.00021   0.00037   2.64918
   R10        2.66812   0.00003   0.00027   0.00037   0.00058   2.66870
   R11        2.03939   0.00011  -0.00001   0.00049   0.00049   2.03988
   R12        2.58322   0.00005  -0.00006  -0.00027  -0.00025   2.58297
   R13        1.91667   0.00004   0.00001   0.00017   0.00018   1.91686
   R14        2.55044   0.00005  -0.00012   0.00063   0.00050   2.55094
   R15        2.03918   0.00003  -0.00003   0.00024   0.00021   2.03938
   R16        4.61370  -0.00034   0.00161  -0.00337  -0.00184   4.61186
   R17        2.93469  -0.00002  -0.00018  -0.00046  -0.00068   2.93402
   R18        2.07170   0.00000   0.00003   0.00007   0.00001   2.07171
   R19        2.06985  -0.00003   0.00001  -0.00005  -0.00001   2.06984
   R20        2.07348  -0.00001  -0.00002  -0.00002   0.00006   2.07353
   R21        2.84237  -0.00019   0.00024  -0.00028  -0.00006   2.84230
   R22        2.07072   0.00001   0.00006   0.00018   0.00024   2.07096
   R23        2.07600  -0.00003   0.00007   0.00002   0.00009   2.07609
   R24        2.61991  -0.00064   0.00040  -0.00173  -0.00150   2.61840
   R25        2.64817   0.00032  -0.00016   0.00099   0.00092   2.64908
   R26        2.67171  -0.00012   0.00028   0.00008   0.00027   2.67198
   R27        2.03718   0.00043  -0.00025   0.00118   0.00093   2.03811
   R28        2.58303   0.00032  -0.00027   0.00046   0.00030   2.58333
   R29        1.91691   0.00008  -0.00001   0.00023   0.00023   1.91714
   R30        2.54984   0.00030  -0.00010   0.00113   0.00103   2.55087
   R31        2.03904   0.00001   0.00000   0.00010   0.00010   2.03914
   R32        4.61522  -0.00025   0.00149  -0.00230  -0.00091   4.61431
   R33        2.91565   0.00012  -0.00027  -0.00004  -0.00033   2.91532
   R34        2.07327  -0.00002   0.00002   0.00002   0.00006   2.07332
   R35        2.07330  -0.00002   0.00002  -0.00001   0.00004   2.07333
   R36        2.06840  -0.00001   0.00001  -0.00005  -0.00006   2.06834
   R37        2.84535   0.00000   0.00011   0.00029   0.00041   2.84576
   R38        2.07823  -0.00002   0.00001  -0.00013  -0.00011   2.07811
   R39        2.07823  -0.00002   0.00004  -0.00004  -0.00001   2.07822
   R40        2.62087  -0.00065   0.00026  -0.00172  -0.00142   2.61944
   R41        2.64818   0.00062  -0.00011   0.00211   0.00199   2.65017
   R42        2.67362   0.00041   0.00007   0.00137   0.00147   2.67509
   R43        2.03922   0.00001   0.00001   0.00016   0.00018   2.03939
   R44        2.58433  -0.00022  -0.00002  -0.00089  -0.00093   2.58340
   R45        1.91748   0.00002  -0.00004   0.00004   0.00000   1.91748
   R46        2.54786   0.00048  -0.00031   0.00125   0.00094   2.54879
   R47        2.03873   0.00011  -0.00006   0.00027   0.00021   2.03894
   R48        4.59816   0.00024   0.00057   0.00235   0.00294   4.60110
   R49        1.84725   0.00064  -0.00035   0.00137   0.00103   1.84827
   R50        1.85048   0.00009   0.00003   0.00168   0.00171   1.85220
   R51        4.53529  -0.00079   0.00164  -0.00927  -0.00762   4.52767
    A1        1.91602   0.00009  -0.00014   0.00059   0.00042   1.91644
    A2        1.94153  -0.00006  -0.00001  -0.00059  -0.00056   1.94097
    A3        1.95255   0.00007  -0.00025   0.00026  -0.00004   1.95251
    A4        1.88672  -0.00003   0.00010  -0.00023  -0.00008   1.88664
    A5        1.87706  -0.00008   0.00054   0.00033   0.00082   1.87787
    A6        1.88759   0.00001  -0.00021  -0.00035  -0.00052   1.88707
    A7        1.97328  -0.00053   0.00091  -0.00242  -0.00161   1.97167
    A8        1.90932   0.00016  -0.00020   0.00064   0.00040   1.90972
    A9        1.91212   0.00014  -0.00027   0.00051   0.00035   1.91247
   A10        1.89010   0.00020  -0.00004   0.00154   0.00152   1.89162
   A11        1.91841   0.00018  -0.00050   0.00056   0.00009   1.91849
   A12        1.85685  -0.00014   0.00005  -0.00072  -0.00068   1.85617
   A13        2.30639  -0.00023   0.00035  -0.00142  -0.00124   2.30515
   A14        2.15082   0.00024  -0.00021   0.00133   0.00130   2.15212
   A15        1.82487   0.00000  -0.00010   0.00024   0.00013   1.82500
   A16        1.92415   0.00005   0.00001  -0.00027  -0.00024   1.92392
   A17        2.21961   0.00002  -0.00022   0.00021  -0.00004   2.21957
   A18        2.13876  -0.00006   0.00018   0.00040   0.00054   2.13930
   A19        1.90731   0.00011   0.00003   0.00041   0.00042   1.90773
   A20        2.18397  -0.00006   0.00002  -0.00007  -0.00005   2.18392
   A21        2.19181  -0.00004  -0.00003  -0.00029  -0.00031   2.19150
   A22        1.92275  -0.00021   0.00017  -0.00081  -0.00072   1.92203
   A23        2.15723   0.00016  -0.00001   0.00066   0.00069   2.15791
   A24        2.20321   0.00005  -0.00016   0.00016   0.00003   2.20324
   A25        1.84569   0.00005  -0.00010   0.00042   0.00035   1.84604
   A26        2.19547  -0.00029  -0.00312  -0.00236  -0.00584   2.18962
   A27        2.23316   0.00025   0.00323   0.00233   0.00584   2.23900
   A28        1.93958   0.00003   0.00005  -0.00016  -0.00005   1.93953
   A29        1.91674   0.00002  -0.00021   0.00032   0.00011   1.91685
   A30        1.95177  -0.00003   0.00016   0.00019   0.00031   1.95208
   A31        1.88711  -0.00001  -0.00003  -0.00016  -0.00013   1.88698
   A32        1.88811  -0.00002  -0.00007  -0.00068  -0.00075   1.88736
   A33        1.87830   0.00002   0.00010   0.00049   0.00050   1.87880
   A34        1.97657  -0.00036   0.00124   0.00055   0.00174   1.97831
   A35        1.90614   0.00015  -0.00035   0.00025  -0.00018   1.90596
   A36        1.91282   0.00009  -0.00012   0.00025   0.00024   1.91306
   A37        1.88996   0.00015  -0.00024   0.00103   0.00081   1.89077
   A38        1.91827   0.00007  -0.00051  -0.00158  -0.00208   1.91619
   A39        1.85602  -0.00008  -0.00010  -0.00055  -0.00066   1.85536
   A40        2.30260  -0.00041   0.00061  -0.00178  -0.00143   2.30117
   A41        2.15538   0.00031  -0.00046   0.00176   0.00154   2.15692
   A42        1.82449   0.00010  -0.00008   0.00023   0.00012   1.82462
   A43        1.92395   0.00018  -0.00009   0.00025   0.00024   1.92419
   A44        2.21984   0.00012  -0.00034   0.00106   0.00067   2.22051
   A45        2.13897  -0.00029   0.00040  -0.00119  -0.00083   2.13813
   A46        1.90853  -0.00008   0.00010   0.00016   0.00025   1.90878
   A47        2.18417   0.00003  -0.00002   0.00007   0.00006   2.18423
   A48        2.19040   0.00005  -0.00009  -0.00018  -0.00027   2.19012
   A49        1.92281  -0.00028   0.00022  -0.00105  -0.00092   1.92189
   A50        2.15667   0.00010  -0.00004   0.00001   0.00001   2.15668
   A51        2.20368   0.00017  -0.00018   0.00106   0.00092   2.20460
   A52        1.84499   0.00009  -0.00015   0.00042   0.00031   1.84530
   A53        2.11262   0.00042  -0.00194  -0.00019  -0.00265   2.10996
   A54        2.32080  -0.00049   0.00223   0.00007   0.00274   2.32354
   A55        1.94585  -0.00002   0.00006  -0.00028  -0.00022   1.94564
   A56        1.94590  -0.00002   0.00008  -0.00009  -0.00001   1.94588
   A57        1.91655   0.00010  -0.00007   0.00082   0.00078   1.91733
   A58        1.89847  -0.00001  -0.00007  -0.00062  -0.00071   1.89776
   A59        1.87668  -0.00003  -0.00002   0.00001   0.00000   1.87668
   A60        1.87783  -0.00002   0.00002   0.00016   0.00017   1.87800
   A61        1.97375  -0.00022   0.00072  -0.00017   0.00061   1.97436
   A62        1.90851   0.00006  -0.00004   0.00036   0.00030   1.90882
   A63        1.90826   0.00005  -0.00009   0.00000  -0.00012   1.90814
   A64        1.90652   0.00008  -0.00037   0.00003  -0.00035   1.90617
   A65        1.90700   0.00007  -0.00033  -0.00057  -0.00092   1.90608
   A66        1.85611  -0.00003   0.00007   0.00039   0.00046   1.85657
   A67        2.30793  -0.00007   0.00133   0.00217   0.00358   2.31151
   A68        2.14998   0.00013  -0.00138  -0.00206  -0.00351   2.14648
   A69        1.82527  -0.00006   0.00004  -0.00011  -0.00007   1.82520
   A70        1.92211   0.00020  -0.00018   0.00049   0.00030   1.92241
   A71        2.22188  -0.00004  -0.00014   0.00023   0.00010   2.22198
   A72        2.13917  -0.00017   0.00031  -0.00073  -0.00042   2.13876
   A73        1.90843   0.00012  -0.00006   0.00012   0.00006   1.90849
   A74        2.18536  -0.00013   0.00005  -0.00054  -0.00049   2.18487
   A75        2.18939   0.00001   0.00001   0.00042   0.00042   2.18981
   A76        1.92246  -0.00014   0.00012  -0.00002   0.00012   1.92257
   A77        2.15364   0.00012  -0.00002   0.00024   0.00021   2.15385
   A78        2.20709   0.00002  -0.00010  -0.00020  -0.00032   2.20677
   A79        1.84651  -0.00012   0.00007  -0.00046  -0.00041   1.84610
   A80        2.05303   0.00030   0.00027   0.00310   0.00346   2.05649
   A81        2.38360  -0.00017  -0.00033  -0.00259  -0.00302   2.38058
   A82        1.89897  -0.00035   0.00076  -0.00324  -0.00303   1.89595
   A83        2.27524  -0.00122   0.00597  -0.00519   0.00024   2.27548
   A84        2.10818   0.00158  -0.00604   0.00821   0.00162   2.10980
   A85        1.81259   0.00029   0.00327   0.00423   0.00690   1.81950
   A86        1.87578  -0.00012  -0.00110   0.00057  -0.00041   1.87538
   A87        1.98337  -0.00007   0.00398   0.00429   0.00836   1.99174
   A88        1.93193   0.00021   0.00255   0.00809   0.01059   1.94252
   A89        1.82090  -0.00018  -0.00138  -0.00314  -0.00437   1.81653
   A90        2.02712  -0.00007  -0.00598  -0.01191  -0.01797   2.00915
    D1        3.12387   0.00002   0.00126   0.00439   0.00568   3.12954
    D2        1.01604  -0.00001   0.00085   0.00358   0.00453   1.02057
    D3       -1.01317  -0.00002   0.00105   0.00379   0.00492  -1.00825
    D4        1.03635   0.00004   0.00124   0.00467   0.00586   1.04220
    D5       -1.07148   0.00001   0.00083   0.00386   0.00471  -1.06677
    D6       -3.10069   0.00000   0.00103   0.00407   0.00510  -3.09559
    D7       -1.07686   0.00001   0.00169   0.00536   0.00695  -1.06991
    D8        3.09850  -0.00001   0.00128   0.00455   0.00580   3.10430
    D9        1.06929  -0.00002   0.00148   0.00477   0.00619   1.07548
   D10       -1.84192  -0.00007   0.01050   0.01211   0.02275  -1.81918
   D11        1.24104   0.00006   0.01185   0.01615   0.02811   1.26915
   D12        0.27678  -0.00006   0.01081   0.01243   0.02327   0.30006
   D13       -2.92344   0.00007   0.01216   0.01648   0.02863  -2.89480
   D14        2.29860  -0.00001   0.01058   0.01273   0.02336   2.32197
   D15       -0.90162   0.00012   0.01192   0.01678   0.02872  -0.87289
   D16        3.08996  -0.00004  -0.00057  -0.00386  -0.00453   3.08543
   D17       -0.09025   0.00013  -0.00207   0.00613   0.00406  -0.08620
   D18       -0.00098  -0.00015  -0.00173  -0.00740  -0.00920  -0.01018
   D19        3.10200   0.00001  -0.00323   0.00260  -0.00061   3.10139
   D20       -3.09859   0.00001   0.00203   0.00171   0.00382  -3.09478
   D21        0.05668  -0.00003   0.00061  -0.00200  -0.00136   0.05532
   D22       -0.00190   0.00010   0.00308   0.00475   0.00787   0.00597
   D23       -3.12981   0.00006   0.00166   0.00103   0.00269  -3.12712
   D24        0.00348   0.00015  -0.00025   0.00734   0.00718   0.01066
   D25       -3.00432   0.00001  -0.00045   0.00424   0.00393  -3.00039
   D26       -3.10161   0.00000   0.00119  -0.00210  -0.00092  -3.10253
   D27        0.17377  -0.00015   0.00099  -0.00520  -0.00418   0.16959
   D28        0.00424   0.00000  -0.00342  -0.00032  -0.00372   0.00052
   D29       -3.13666   0.00001  -0.00171  -0.00222  -0.00399  -3.14064
   D30        3.13208   0.00004  -0.00199   0.00342   0.00149   3.13356
   D31       -0.00882   0.00005  -0.00028   0.00153   0.00122  -0.00760
   D32       -0.00467  -0.00009   0.00223  -0.00420  -0.00203  -0.00670
   D33        2.99928   0.00000   0.00180  -0.00150   0.00013   2.99941
   D34        3.13621  -0.00010   0.00047  -0.00224  -0.00176   3.13445
   D35       -0.14303  -0.00001   0.00004   0.00046   0.00040  -0.14263
   D36        0.79644   0.00015  -0.01251  -0.02102  -0.03348   0.76296
   D37        2.84430   0.00047  -0.00861  -0.00953  -0.01823   2.82607
   D38       -1.17088   0.00023  -0.01438  -0.02169  -0.03617  -1.20705
   D39       -2.18161   0.00000  -0.01236  -0.02454  -0.03675  -2.21836
   D40       -0.13375   0.00033  -0.00846  -0.01305  -0.02149  -0.15525
   D41        2.13425   0.00009  -0.01423  -0.02520  -0.03943   2.09481
   D42       -1.03539  -0.00005   0.00035  -0.00380  -0.00338  -1.03877
   D43        1.07219   0.00001   0.00062  -0.00194  -0.00132   1.07087
   D44        3.09899   0.00005   0.00023  -0.00232  -0.00208   3.09691
   D45       -3.12263  -0.00006   0.00049  -0.00371  -0.00326  -3.12588
   D46       -1.01504   0.00000   0.00075  -0.00186  -0.00120  -1.01625
   D47        1.01176   0.00004   0.00036  -0.00223  -0.00196   1.00980
   D48        1.07657  -0.00007   0.00041  -0.00466  -0.00416   1.07242
   D49       -3.09903  -0.00001   0.00067  -0.00280  -0.00210  -3.10113
   D50       -1.07223   0.00003   0.00028  -0.00318  -0.00286  -1.07509
   D51        1.73134   0.00003  -0.00397  -0.00752  -0.01165   1.71969
   D52       -1.36339   0.00007  -0.00559  -0.01432  -0.02005  -1.38344
   D53       -0.38537  -0.00003  -0.00416  -0.00892  -0.01312  -0.39849
   D54        2.80308   0.00000  -0.00578  -0.01572  -0.02152   2.78156
   D55       -2.40605  -0.00006  -0.00362  -0.00799  -0.01165  -2.41771
   D56        0.78240  -0.00002  -0.00524  -0.01478  -0.02006   0.76235
   D57       -3.09894  -0.00005  -0.00270  -0.00525  -0.00792  -3.10687
   D58        0.01148   0.00009  -0.00408  -0.00108  -0.00519   0.00630
   D59        0.00228  -0.00007  -0.00132   0.00065  -0.00065   0.00163
   D60        3.11270   0.00006  -0.00271   0.00481   0.00208   3.11479
   D61        3.10227   0.00013   0.00251   0.00640   0.00890   3.11117
   D62       -0.05244   0.00006   0.00148   0.01020   0.01166  -0.04077
   D63       -0.00331   0.00018   0.00124   0.00124   0.00249  -0.00082
   D64        3.12517   0.00011   0.00020   0.00504   0.00525   3.13042
   D65       -0.00043  -0.00006   0.00093  -0.00229  -0.00140  -0.00183
   D66        3.04917   0.00000   0.00217   0.00059   0.00266   3.05183
   D67       -3.11256  -0.00019   0.00225  -0.00627  -0.00402  -3.11658
   D68       -0.06297  -0.00013   0.00349  -0.00339   0.00004  -0.06292
   D69        0.00323  -0.00022  -0.00072  -0.00279  -0.00353  -0.00030
   D70        3.13678  -0.00010  -0.00042   0.00045   0.00003   3.13681
   D71       -3.12519  -0.00015   0.00032  -0.00661  -0.00631  -3.13150
   D72        0.00836  -0.00003   0.00062  -0.00337  -0.00275   0.00561
   D73       -0.00171   0.00017  -0.00012   0.00306   0.00299   0.00128
   D74       -3.03552   0.00002  -0.00109  -0.00029  -0.00135  -3.03687
   D75       -3.13499   0.00005  -0.00043  -0.00027  -0.00069  -3.13568
   D76        0.11438  -0.00010  -0.00140  -0.00363  -0.00502   0.10936
   D77       -0.28760   0.00026   0.01721   0.04083   0.05810  -0.22951
   D78       -2.29599   0.00015   0.01584   0.03429   0.04997  -2.24601
   D79        1.79442   0.00023   0.02244   0.04610   0.06855   1.86297
   D80        2.73283   0.00040   0.01851   0.04464   0.06317   2.79600
   D81        0.72445   0.00029   0.01714   0.03809   0.05504   0.77949
   D82       -1.46833   0.00037   0.02374   0.04991   0.07362  -1.39471
   D83       -1.06296   0.00003  -0.00009  -0.00010  -0.00017  -1.06313
   D84        3.09169   0.00003  -0.00008  -0.00028  -0.00035   3.09133
   D85        1.06601   0.00000  -0.00009  -0.00095  -0.00101   1.06500
   D86        1.06260  -0.00002  -0.00009  -0.00115  -0.00125   1.06135
   D87       -1.06594  -0.00001  -0.00007  -0.00133  -0.00143  -1.06737
   D88       -3.09162  -0.00004  -0.00008  -0.00200  -0.00209  -3.09371
   D89       -3.14104   0.00001  -0.00006  -0.00048  -0.00054  -3.14158
   D90        1.01360   0.00001  -0.00004  -0.00066  -0.00072   1.01289
   D91       -1.01207  -0.00002  -0.00005  -0.00132  -0.00138  -1.01345
   D92        0.03800   0.00000   0.00051   0.00302   0.00351   0.04152
   D93       -3.10339   0.00000   0.00085   0.00172   0.00255  -3.10084
   D94        2.16766  -0.00001   0.00068   0.00338   0.00406   2.17172
   D95       -0.97373  -0.00002   0.00102   0.00209   0.00310  -0.97063
   D96       -2.09167   0.00004   0.00037   0.00354   0.00391  -2.08776
   D97        1.05012   0.00003   0.00071   0.00225   0.00295   1.05307
   D98       -3.14046  -0.00003  -0.00111  -0.00155  -0.00267   3.14005
   D99        0.00820  -0.00001   0.00004  -0.00131  -0.00126   0.00694
   D100       0.00096  -0.00002  -0.00141  -0.00043  -0.00184  -0.00088
   D101      -3.13356   0.00000  -0.00026  -0.00019  -0.00043  -3.13399
   D102       3.13967   0.00007   0.00002   0.00441   0.00444  -3.13907
   D103      -0.00343   0.00003   0.00001   0.00254   0.00255  -0.00089
   D104      -0.00177   0.00006   0.00029   0.00342   0.00371   0.00194
   D105       3.13831   0.00002   0.00027   0.00155   0.00182   3.14013
   D106       0.00019  -0.00002   0.00202  -0.00270  -0.00068  -0.00049
   D107       3.13238   0.00001   0.00206   0.00059   0.00271   3.13509
   D108       3.13511  -0.00005   0.00093  -0.00293  -0.00201   3.13310
   D109      -0.01589  -0.00001   0.00097   0.00037   0.00138  -0.01451
   D110       0.00199  -0.00008   0.00099  -0.00535  -0.00437  -0.00237
   D111       3.14016  -0.00003  -0.00042  -0.00098  -0.00140   3.13876
   D112      -3.13808  -0.00004   0.00101  -0.00347  -0.00246  -3.14054
   D113       0.00008   0.00002  -0.00041   0.00091   0.00051   0.00059
   D114      -0.00133   0.00006  -0.00181   0.00487   0.00306   0.00173
   D115      -3.13079   0.00002  -0.00195   0.00058  -0.00135  -3.13215
   D116      -3.13936   0.00001  -0.00034   0.00032  -0.00002  -3.13938
   D117       0.01436  -0.00004  -0.00048  -0.00397  -0.00443   0.00993
   D118      -1.09777  -0.00016  -0.00207  -0.00553  -0.00742  -1.10518
   D119       0.87067   0.00022   0.00217   0.00381   0.00590   0.87657
   D120       2.94228   0.00009  -0.00176  -0.00245  -0.00436   2.93792
   D121       2.03066  -0.00012  -0.00194  -0.00089  -0.00264   2.02801
   D122      -2.28409   0.00027   0.00230   0.00846   0.01067  -2.27342
   D123      -0.21248   0.00014  -0.00164   0.00219   0.00042  -0.21207
   D124      -1.47669   0.00030   0.01992   0.02239   0.04212  -1.43457
   D125       2.84419   0.00010   0.01504   0.01724   0.03265   2.87684
   D126       0.71284   0.00001   0.01690   0.01656   0.03325   0.74609
   D127       1.61697   0.00050  -0.00087   0.01576   0.01472   1.63169
   D128      -0.34534   0.00030  -0.00575   0.01061   0.00525  -0.34009
   D129      -2.47669   0.00021  -0.00388   0.00993   0.00585  -2.47084
         Item               Value     Threshold  Converged?
 Maximum Force            0.001578     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     0.232072     0.001800     NO 
 RMS     Displacement     0.041733     0.001200     NO 
 Predicted change in Energy=-8.435380D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384204   -2.648122    3.075849
      2          6           0       -3.393469   -3.106793    1.592107
      3          6           0       -2.138986   -2.731351    0.854308
      4          6           0       -1.870388   -1.740471   -0.076749
      5          7           0       -0.904959   -3.362985    1.062878
      6          6           0        0.047703   -2.759773    0.290321
      7          7           0       -0.501203   -1.753346   -0.422451
      8          6           0       -2.046019    4.208489    2.700645
      9          6           0       -2.583536    3.990149    1.260501
     10          6           0       -1.562663    3.401074    0.326118
     11          6           0       -1.344604    2.102403   -0.104917
     12          7           0       -0.545775    4.149524   -0.282895
     13          6           0        0.236056    3.321202   -1.038818
     14          7           0       -0.218009    2.052577   -0.957891
     15          6           0        5.226600    0.279535    2.435484
     16          6           0        5.872318   -0.086070    1.082944
     17          6           0        4.870319   -0.223474   -0.032800
     18          6           0        3.496784   -0.044016   -0.083887
     19          7           0        5.226228   -0.596795   -1.336916
     20          6           0        4.106006   -0.631694   -2.119720
     21          7           0        3.019881   -0.300566   -1.391811
     22          1           0       -4.323753   -2.936235    3.559152
     23          1           0       -3.280994   -1.559393    3.153823
     24          1           0       -2.564840   -3.110093    3.641516
     25          1           0       -4.246870   -2.653087    1.075865
     26          1           0       -3.545078   -4.194005    1.543782
     27          1           0       -2.575933   -1.055889   -0.522594
     28          1           0       -0.749414   -4.149303    1.684513
     29          1           0        1.082864   -3.064309    0.271305
     30          1           0       -1.713035    3.263510    3.145636
     31          1           0       -2.837873    4.622790    3.333917
     32          1           0       -1.203158    4.910780    2.719775
     33          1           0       -3.447251    3.316562    1.296370
     34          1           0       -2.951979    4.942854    0.856066
     35          1           0       -1.906689    1.222350    0.164858
     36          1           0       -0.418569    5.151140   -0.183873
     37          1           0        1.085329    3.660666   -1.611430
     38          1           0        4.703398    1.242509    2.383578
     39          1           0        4.516529   -0.490076    2.762987
     40          1           0        5.999802    0.365608    3.205365
     41          1           0        6.429030   -1.028646    1.187555
     42          1           0        6.611440    0.682207    0.812958
     43          1           0        2.845568    0.254137    0.723391
     44          1           0        6.169131   -0.804794   -1.648778
     45          1           0        4.121009   -0.890451   -3.167084
     46          8           0       -0.021732   -0.102120   -4.099232
     47          1           0        0.280630   -0.668087   -4.837383
     48          1           0       -0.737946    0.481998   -4.425601
     49         20           0        0.628574   -0.079943   -1.793339
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553047   0.000000
     3  C    2.548085   1.503008   0.000000
     4  C    3.613079   2.640396   1.385949   0.000000
     5  N    3.272573   2.557029   1.401886   2.205302   0.000000
     6  C    4.421495   3.695503   2.258428   2.202905   1.366849
     7  N    4.620652   3.775641   2.295417   1.412213   2.227141
     8  C    6.996044   7.520494   7.181851   6.567716   7.830167
     9  C    6.928434   7.150702   6.748420   5.927632   7.544883
    10  C    6.889979   6.878002   6.182052   5.166477   6.835780
    11  C    6.069986   5.849228   4.991626   3.878778   5.606023
    12  N    8.096038   8.017427   7.153880   6.040624   7.640544
    13  C    8.103678   7.836731   6.771865   5.566257   7.099113
    14  N    6.956466   6.573061   5.464447   4.230127   5.820972
    15  C    9.117411   9.299682   8.112793   7.794805   7.262783
    16  C    9.809128   9.759038   8.439833   8.001964   7.527952
    17  C    9.147664   8.901912   7.497117   6.909439   6.664149
    18  C    8.007078   7.724322   6.313785   5.628903   5.630806
    19  N    9.890398   9.443434   7.975222   7.297806   7.141587
    20  C    9.336121   8.726162   7.228646   6.412519   6.534421
    21  N    8.153730   7.609845   6.129248   5.264736   5.550521
    22  H    1.095146   2.182610   3.483011   4.546276   4.254604
    23  H    1.096387   2.201375   2.822310   3.529758   3.642875
    24  H    1.097613   2.210591   2.844877   4.022887   3.077098
    25  H    2.178108   1.095741   2.120940   2.794468   3.416503
    26  H    2.182399   1.098795   2.142855   3.383864   2.809286
    27  H    4.017126   3.057210   2.212229   1.079456   3.260149
    28  H    3.336387   2.843658   2.151915   3.187648   1.014357
    29  H    5.290876   4.667320   3.291059   3.255055   2.160379
    30  H    6.143702   6.768905   6.431950   5.953852   6.992947
    31  H    7.295974   7.942862   7.792323   7.284213   8.524458
    32  H    7.875326   8.387525   7.921989   7.246025   8.443306
    33  H    6.224788   6.430385   6.203566   5.472252   7.150813
    34  H    7.920681   8.095276   7.717149   6.834239   8.556870
    35  H    5.063346   4.794689   4.020081   2.972877   4.778619
    36  H    8.958195   8.955311   8.134575   7.043689   8.618659
    37  H    9.041467   8.724723   7.571919   6.345376   7.774629
    38  H    9.001420   9.225081   8.059060   7.626667   7.376212
    39  H    8.196135   8.413456   7.277516   7.100725   6.366829
    40  H    9.856922  10.143654   9.019894   8.783378   8.134395
    41  H   10.123631  10.048076   8.741919   8.425289   7.697537
    42  H   10.776115  10.726686   9.392765   8.865797   8.539455
    43  H    7.264105   7.139755   5.811717   5.182560   5.221617
    44  H   10.816014  10.355957   8.888299   8.245037   7.996260
    45  H    9.919267   9.166759   7.664728   6.794818   7.019001
    46  O    8.322868   7.265536   5.994429   4.720391   6.169336
    47  H    8.942639   7.796450   6.519735   5.332966   6.594026
    48  H    8.548221   7.492933   6.337663   5.013413   6.703372
    49  Ca   6.812263   6.066292   4.658260   3.456711   4.613900
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349902   0.000000
     8  C    7.664855   6.905336   0.000000
     9  C    7.309316   6.336890   1.552614   0.000000
    10  C    6.367934   5.315553   2.554199   1.504082   0.000000
    11  C    5.073015   3.959666   3.577536   2.638732   1.385600
    12  N    6.958389   5.904688   3.340018   2.561238   1.401833
    13  C    6.227386   5.164736   4.469757   3.699251   2.259385
    14  N    4.978689   3.853822   4.623252   3.777719   2.296784
    15  C    6.376526   6.716258   8.270307   8.726251   7.764503
    16  C    6.457792   6.757795   9.152063   9.388746   8.246933
    17  C    5.458465   5.598712   8.657352   8.659514   7.392524
    18  C    4.405851   4.361231   7.520644   7.419714   6.134717
    19  N    5.843243   5.914162   9.606155   9.422262   8.052184
    20  C    5.177532   5.036387   9.192970   8.805526   7.374221
    21  N    4.208456   3.930427   7.921055   7.539448   6.136214
    22  H    5.461321   5.644845   7.547992   7.502462   7.631357
    23  H    4.552008   4.533717   5.915995   5.904958   5.962785
    24  H    4.263639   4.755543   7.397030   7.488859   7.375061
    25  H    4.367129   4.133341   7.386804   6.850792   6.664829
    26  H    4.066481   4.368989   8.613212   8.245313   7.943419
    27  H    3.232262   2.191115   6.195463   5.351821   4.648822
    28  H    2.123667   3.200236   8.518591   8.354308   7.714584
    29  H    1.079195   2.170066   8.281618   8.011639   6.985914
    30  H    6.894415   6.274442   1.096303   2.199888   2.826874
    31  H    8.490716   7.760505   1.095313   2.182653   3.487923
    32  H    8.142744   7.401142   1.097267   2.209634   2.852727
    33  H    7.081574   6.110444   2.175080   1.095906   2.121369
    34  H    8.285446   7.244309   2.182322   1.098620   2.141992
    35  H    4.437645   3.342917   3.920032   3.052747   2.211605
    36  H    7.938816   6.909101   3.443490   2.849771   2.152155
    37  H    6.776087   5.765612   5.357186   4.670880   3.291404
    38  H    6.486561   6.628485   7.379174   7.868306   6.939457
    39  H    5.588918   6.076224   8.071397   8.528822   7.618133
    40  H    7.327548   7.740418   8.930718   9.518061   8.642627
    41  H    6.672567   7.151603  10.076878  10.316005   9.177779
    42  H    7.429873   7.618913   9.536751   9.782144   8.628163
    43  H    4.135124   4.067409   6.593486   6.612219   5.430795
    44  H    6.712222   6.848137  10.561211  10.395410   9.020542
    45  H    5.660374   5.444488   9.922785   9.400781   7.932450
    46  O    5.131872   4.058960   8.301651   7.213615   5.850688
    47  H    5.542810   4.613098   9.274489   8.190653   6.827704
    48  H    5.776352   4.591081   8.147464   6.931456   5.637374
    49  Ca   3.443913   2.440494   6.763135   6.017412   4.627213
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204657   0.000000
    13  C    2.203663   1.367040   0.000000
    14  N    1.413952   2.227159   1.349865   0.000000
    15  C    7.277170   7.462353   6.799120   6.656008   0.000000
    16  C    7.634422   7.810102   6.919453   6.769853   1.542720
    17  C    6.636277   6.965611   5.920573   5.650423   2.544087
    18  C    5.295903   5.828179   4.782147   4.354225   3.073138
    19  N    7.209668   7.546822   6.351486   6.066510   3.872848
    20  C    6.422138   6.919034   5.636510   5.220370   4.778698
    21  N    5.145783   5.809208   4.581647   4.026102   4.455818
    22  H    6.905693   8.901822   9.004927   7.883467  10.139677
    23  H    5.270459   7.203068   7.332672   6.271713   8.733660
    24  H    6.534130   8.495862   8.432799   7.301734   8.581994
    25  H    5.694917   7.862560   7.762773   6.520057  10.009768
    26  H    6.870593   9.052461   8.800292   7.506499   9.886861
    27  H    3.415470   5.592435   5.228068   3.925793   8.450628
    28  H    6.529941   8.531278   8.012249   6.762248   7.476049
    29  H    5.720931   7.416131   6.573299   5.420859   5.747653
    30  H    3.471312   3.728584   4.616485   4.532150   7.587288
    31  H    4.517498   4.308018   5.501271   5.647061   9.203628
    32  H    3.985709   3.166653   4.327253   4.760785   7.929126
    33  H    2.803376   3.406827   4.361179   4.136104   9.260497
    34  H    3.402250   2.777845   4.047704   4.372497   9.546217
    35  H    1.078522   3.258975   3.231930   2.191228   7.545094
    36  H    3.187252   1.014505   2.123237   3.200066   7.903258
    37  H    3.256124   2.159743   1.079067   2.170658   6.705198
    38  H    6.596238   6.566174   5.999242   6.003489   1.097156
    39  H    7.021304   7.512005   6.877646   6.536503   1.097160
    40  H    8.241039   8.326498   7.743991   7.670707   1.094517
    41  H    8.479583   8.810424   7.888652   7.634134   2.171290
    42  H    8.133762   8.028008   7.144151   7.187155   2.170833
    43  H    4.654001   5.261926   4.395660   3.930217   2.932783
    44  H    8.203140   8.455819   7.252398   7.031177   4.329588
    45  H    6.943124   7.449750   6.112315   5.689379   5.829234
    46  O    4.750206   5.737206   4.599100   3.814350   8.390063
    47  H    5.719548   6.680994   5.508676   4.764568   8.846197
    48  H    4.654251   5.536216   4.525490   3.842143   9.093474
    49  Ca   3.392172   4.642083   3.505875   2.441786   6.257317
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505911   0.000000
    18  C    2.646965   1.386150   0.000000
    19  N    2.556167   1.402411   2.206042   0.000000
    20  C    3.697921   2.259658   2.204798   1.367076   0.000000
    21  N    3.782436   2.297167   1.415599   2.226821   1.348764
    22  H   10.872669  10.236804   9.099312  10.983924  10.422156
    23  H    9.499597   8.853426   7.662729   9.667789   9.123521
    24  H    9.320764   8.781501   7.747435   9.581346   9.156117
    25  H   10.439712   9.500278   8.253269   9.989465   9.168878
    26  H   10.284690   9.437671   8.334239   9.908286   9.200564
    27  H    8.653973   7.508627   6.172054   7.857964   6.883245
    28  H    7.792245   7.067014   6.165291   7.580081   7.100765
    29  H    5.698029   4.744222   3.882698   5.083548   4.557851
    30  H    8.544704   8.099509   6.965038   9.118584   8.761154
    31  H   10.154195   9.707589   8.578365  10.681314  10.274688
    32  H    8.815333   8.415720   7.382410   9.387604   9.073420
    33  H    9.923600   9.136768   7.836978   9.873084   9.182053
    34  H   10.159221   9.416441   8.206030  10.118297   9.473438
    35  H    7.941523   6.932338   5.555455   7.512863   6.693973
    36  H    8.283022   7.541991   6.506122   8.138304   7.593447
    37  H    6.649281   5.648430   4.676876   5.945449   5.273253
    38  H    2.196166   2.831228   3.033059   4.183116   4.914184
    39  H    2.196345   2.830666   3.056721   4.162243   4.901981
    40  H    2.173692   3.479721   4.153561   4.707117   5.739129
    41  H    1.099691   2.137089   3.344267   2.829519   4.061044
    42  H    1.099746   2.137070   3.321567   2.859478   4.074817
    43  H    3.066958   2.213493   1.079201   3.261363   3.233679
    44  H    2.840241   2.153191   3.188904   1.014686   2.123260
    45  H    4.666567   3.290906   3.257640   2.158068   1.078959
    46  O    7.848250   6.362606   5.339132   5.951149   4.608376
    47  H    8.164312   6.659350   5.773113   6.059479   4.692602
    48  H    8.623361   7.158702   6.087701   6.802583   5.479166
    49  Ca   5.980794   4.594834   3.339184   4.649072   3.536026
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.240549   0.000000
    23  H    7.870734   1.774072   0.000000
    24  H    8.026016   1.769403   1.776343   0.000000
    25  H    8.026796   2.500560   2.539092   3.101717   0.000000
    26  H    8.177730   2.500008   3.098895   2.556603   1.756669
    27  H    5.713072   4.821953   3.777124   4.643242   2.810363
    28  H    6.203558   4.214464   3.908376   2.864540   3.852442
    29  H    3.762482   6.329127   5.442144   4.966504   5.405782
    30  H    7.462677   6.739710   5.071386   6.449363   6.760946
    31  H    8.993621   7.706973   6.200659   7.743814   7.747416
    32  H    7.867485   8.486360   6.809474   8.187685   8.317374
    33  H    7.882495   6.707154   5.220413   6.897845   6.027000
    34  H    8.258905   8.442066   6.904140   8.529864   7.708656
    35  H    5.386426   5.887042   4.308215   5.593780   4.617942
    36  H    6.557678   9.729662   8.022776   9.353504   8.783438
    37  H    4.413851   9.975580   8.307914   9.314524   8.690074
    38  H    4.412355  10.016654   8.496732   8.564744   9.848507
    39  H    4.420206   9.206963   7.880201   7.601453   9.182710
    40  H    5.518854  10.844498   9.478474   9.253314  10.892272
    41  H    4.336534  11.175228   9.921314   9.552175  10.799357
    42  H    4.327371  11.841163  10.409835  10.324068  11.362050
    43  H    2.193664   8.343811   6.835982   7.007568   7.673257
    44  H    3.199696  11.906561  10.627288  10.468231  10.923961
    45  H    2.170724  10.988244   9.756588   9.797165   9.546251
    46  O    4.076876   9.229867   8.084134   8.685302   7.151283
    47  H    4.417073   9.841069   8.794257   9.271021   7.707462
    48  H    4.892601   9.396734   8.251184   9.017707   7.239298
    49  Ca   2.434799   7.831546   6.476720   6.994095   6.214769
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880325   0.000000
    28  H    2.799561   4.216243   0.000000
    29  H    4.930847   4.248626   2.555701   0.000000
    30  H    7.844543   5.732165   7.616642   7.491336   0.000000
    31  H    9.024445   6.869403   9.166887   9.156597   1.774360
    32  H    9.474422   6.928103   9.130321   8.650026   1.776184
    33  H    7.515278   4.815201   7.947838   7.892289   2.535765
    34  H    9.181880   6.166607   9.391748   8.985353   3.097952
    35  H    5.824316   2.472014   5.701166   5.227256   3.617854
    36  H   10.004578   6.579982   9.492026   8.363915   4.040348
    37  H    9.648414   6.069292   8.673243   6.983551   5.533375
    38  H    9.914550   8.168056   7.700227   6.009879   6.770214
    39  H    8.955169   7.836977   6.502553   4.962380   7.283083
    40  H   10.707739   9.458413   8.261315   6.674528   8.239494
    41  H   10.470397   9.165954   7.843183   5.793525   9.410095
    42  H   11.290102   9.445237   8.847896   6.700367   9.022272
    43  H    7.829391   5.715009   5.765235   3.784652   5.975321
    44  H   10.772420   8.820855   8.376325   5.887465  10.082958
    45  H    9.585125   7.202065   7.607834   5.077254   9.546826
    46  O    7.810320   4.497327   7.096542   5.394097   8.165542
    47  H    8.233311   5.189195   7.464247   5.699487   9.119251
    48  H    8.085699   4.580039   7.666979   6.160565   8.124729
    49  Ca   6.743979   3.582755   5.527567   3.657263   6.407440
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769859   0.000000
    33  H    2.495830   3.098962   0.000000
    34  H    2.501041   2.555937   1.756129   0.000000
    35  H    4.740573   4.541704   2.835380   3.925882   0.000000
    36  H    4.301980   3.017370   3.837930   2.746456   4.215626
    37  H    6.385425   5.055620   5.396109   4.902285   4.248854
    38  H    8.318667   6.961081   8.480378   8.638903   6.972545
    39  H    8.975221   7.866762   8.947808   9.430360   7.137255
    40  H    9.810435   8.530945  10.079644  10.324959   8.514182
    41  H   11.064406   9.791566  10.790440  11.125287   8.694659
    42  H   10.543858   9.087614  10.409168  10.469668   8.559807
    43  H    7.628990   6.485527   7.021847   7.457428   4.881941
    44  H   11.636668  10.300616  10.868960  11.068168   8.521587
    45  H   11.003858   9.831386   9.741661  10.012010   7.204090
    46  O    9.247007   8.545396   7.248041   7.654612   4.846622
    47  H   10.221966   9.509786   8.209596   8.622516   5.777589
    48  H    9.042454   8.419437   6.936573   7.259282   4.794413
    49  Ca   7.773076   6.973576   6.139618   6.713285   3.458043
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553652   0.000000
    38  H    6.935686   5.907452   0.000000
    39  H    8.053726   6.938106   1.783459   0.000000
    40  H    8.693891   7.629611   1.767754   1.768613   0.000000
    41  H    9.325244   7.640621   3.092962   2.535685   2.489927
    42  H    8.389640   6.729545   2.534049   3.092816   2.489567
    43  H    5.954692   4.489351   2.680417   2.739693   4.015198
    44  H    9.000938   6.766592   4.753916   4.721633   4.996120
    45  H    8.124539   5.687537   5.974826   5.956717   6.761335
    46  O    6.563860   4.644707   8.133985   8.236284   9.478121
    47  H    7.483812   5.458243   8.680641   8.702882   9.922865
    48  H    6.316260   4.620370   8.749372   8.957133  10.180493
    49  Ca   5.572353   3.772781   5.983286   6.003709   7.350895
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760856   0.000000
    43  H    3.834341   3.791181   0.000000
    44  H    2.856999   2.909803   4.218363   0.000000
    45  H    4.930410   4.951387   4.251191   2.550959   0.000000
    46  O    8.391715   8.291185   5.621923   6.695166   4.318874
    47  H    8.615840   8.592368   6.192868   6.697785   4.193788
    48  H    9.227952   9.027516   6.277389   7.554752   5.203549
    49  Ca   6.590224   6.570262   3.370550   5.589640   3.839427
                   46         47         48         49
    46  O    0.000000
    47  H    0.978063   0.000000
    48  H    0.980139   1.590521   0.000000
    49  Ca   2.395940   3.119804   3.018601   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.336587   -3.190114   -1.944708
      2          6           0        3.975363   -3.534832   -0.474116
      3          6           0        2.609802   -3.049036   -0.076274
      4          6           0        2.194587   -1.979395    0.701107
      5          7           0        1.421026   -3.639135   -0.527805
      6          6           0        0.354434   -2.937245   -0.039942
      7          7           0        0.784414   -1.905060    0.716330
      8          6           0        3.368442    3.727936   -2.329292
      9          6           0        3.544919    3.595802   -0.792410
     10          6           0        2.302082    3.125342   -0.087934
     11          6           0        1.911732    1.874116    0.361453
     12          7           0        1.219700    3.962354    0.217013
     13          6           0        0.235585    3.229395    0.819579
     14          7           0        0.617876    1.939340    0.927972
     15          6           0       -3.994794    0.157963   -3.527633
     16          6           0       -4.956148   -0.074858   -2.343751
     17          6           0       -4.248838   -0.171655   -1.017813
     18          6           0       -2.915818   -0.050138   -0.657671
     19          7           0       -4.918052   -0.428733    0.187517
     20          6           0       -4.012885   -0.453946    1.211691
     21          7           0       -2.770033   -0.227668    0.739165
     22          1           0        5.342927   -3.555593   -2.175033
     23          1           0        4.320708   -2.106930   -2.113593
     24          1           0        3.643214   -3.656756   -2.656208
     25          1           0        4.712687   -3.081688    0.197942
     26          1           0        4.045175   -4.620909   -0.322743
     27          1           0        2.818638   -1.295033    1.255573
     28          1           0        1.365439   -4.462652   -1.117421
     29          1           0       -0.673779   -3.193093   -0.244829
     30          1           0        3.090123    2.767672   -2.779082
     31          1           0        4.308762    4.057341   -2.784269
     32          1           0        2.597144    4.463560   -2.589965
     33          1           0        4.350906    2.883671   -0.582022
     34          1           0        3.867500    4.559108   -0.374139
     35          1           0        2.466171    0.951991    0.287326
     36          1           0        1.180063    4.958233    0.027610
     37          1           0       -0.700557    3.648785    1.154444
     38          1           0       -3.439978    1.097860   -3.415714
     39          1           0       -3.276595   -0.665114   -3.630075
     40          1           0       -4.562826    0.219690   -4.461172
     41          1           0       -5.530104   -0.996945   -2.515946
     42          1           0       -5.689372    0.743817   -2.303829
     43          1           0       -2.079015    0.156623   -1.307045
     44          1           0       -5.918342   -0.570303    0.282213
     45          1           0       -4.284830   -0.631557    2.240600
     46          8           0       -0.428706    0.040099    4.065936
     47          1           0       -0.927108   -0.454208    4.747012
     48          1           0        0.227143    0.614847    4.513374
     49         20           0       -0.526964   -0.083845    1.675222
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1797022      0.1340151      0.1076716
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1876.6817581382 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12415 LenP2D=   47813.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.76D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.000584   -0.000364    0.003010 Ang=   0.35 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11865183     A.U. after   10 cycles
            NFock= 10  Conv=0.80D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12415 LenP2D=   47813.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000248287   -0.000300816   -0.000410922
      3        6           0.000117406   -0.000484317   -0.000106598
      4        6           0.000075207    0.000050769   -0.000006701
      5        7          -0.000211018    0.000354703    0.000420452
      6        6          -0.000044281    0.000295069    0.000030680
      7        7           0.000325706   -0.000100367   -0.000352462
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000259348   -0.000141164   -0.000135239
     10        6          -0.000039351    0.000261957   -0.000210057
     11        6           0.000573062    0.000351827    0.000578392
     12        7          -0.000141147    0.000201717    0.000112549
     13        6          -0.000155547   -0.000354178   -0.000505981
     14        7          -0.000261198   -0.000460377    0.000347428
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000070620   -0.000003727   -0.000104809
     17        6           0.000269435   -0.000279566    0.000089805
     18        6           0.000462226   -0.000074780   -0.000014633
     19        7          -0.000261566    0.000318222   -0.000239237
     20        6           0.000077575   -0.000191201   -0.000048649
     21        7          -0.000201588   -0.000049378    0.000258027
     22        1           0.000033043    0.000010604    0.000057700
     23        1          -0.000057309   -0.000014512   -0.000023901
     24        1          -0.000142208   -0.000030857   -0.000038850
     25        1           0.000065821   -0.000076876    0.000043601
     26        1          -0.000044711    0.000118922    0.000050478
     27        1           0.000147136    0.000054523    0.000041873
     28        1          -0.000021862    0.000043573    0.000051505
     29        1          -0.000089602   -0.000023601   -0.000097503
     30        1          -0.000013449   -0.000010797    0.000010178
     31        1           0.000028949    0.000001027   -0.000012410
     32        1          -0.000050425   -0.000016619   -0.000059569
     33        1           0.000043160    0.000039994   -0.000076387
     34        1          -0.000021486    0.000005743    0.000103818
     35        1          -0.000055508   -0.000083866   -0.000240617
     36        1          -0.000007987    0.000003050    0.000074225
     37        1          -0.000004814   -0.000040135    0.000023671
     38        1           0.000019703   -0.000016465   -0.000003138
     39        1           0.000031772    0.000005874   -0.000017227
     40        1          -0.000006411    0.000005137    0.000012923
     41        1           0.000031566    0.000018390    0.000027490
     42        1           0.000005085   -0.000022320    0.000028660
     43        1          -0.000014735   -0.000000108   -0.000083026
     44        1           0.000034364    0.000052142    0.000055890
     45        1          -0.000051756   -0.000018954   -0.000025879
     46        8          -0.001993363    0.000944793    0.000980501
     47        1           0.000461157   -0.000492729    0.000256415
     48        1           0.001118532   -0.000121932   -0.000683709
     49       20           0.000231583    0.000126786   -0.000393357
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001993363 RMS     0.000291307

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001427360 RMS     0.000183992
 Search for a local minimum.
 Step number  16 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14   15   16
 DE= -9.79D-05 DEPred=-8.44D-05 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 2.04D-01 DXNew= 3.6199D+00 6.1140D-01
 Trust test= 1.16D+00 RLast= 2.04D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00130   0.00230   0.00230   0.00230   0.00467
     Eigenvalues ---    0.00730   0.00773   0.01362   0.01433   0.01478
     Eigenvalues ---    0.01747   0.01834   0.01855   0.01882   0.01914
     Eigenvalues ---    0.01953   0.01976   0.02090   0.02217   0.02272
     Eigenvalues ---    0.02281   0.02299   0.02499   0.02808   0.03043
     Eigenvalues ---    0.03248   0.03326   0.03645   0.03977   0.03993
     Eigenvalues ---    0.04069   0.04524   0.04798   0.05305   0.05325
     Eigenvalues ---    0.05329   0.05336   0.05356   0.05419   0.05544
     Eigenvalues ---    0.05548   0.05565   0.05746   0.07470   0.08466
     Eigenvalues ---    0.09310   0.09438   0.09497   0.09538   0.10487
     Eigenvalues ---    0.10790   0.11728   0.11904   0.12894   0.12912
     Eigenvalues ---    0.12943   0.14169   0.15016   0.15596   0.15990
     Eigenvalues ---    0.15993   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16012   0.16015   0.16025   0.16044
     Eigenvalues ---    0.16128   0.16505   0.19002   0.20836   0.21705
     Eigenvalues ---    0.22242   0.22750   0.22857   0.23079   0.23342
     Eigenvalues ---    0.23535   0.23956   0.24175   0.24524   0.24816
     Eigenvalues ---    0.24964   0.27396   0.27444   0.28053   0.31923
     Eigenvalues ---    0.32034   0.32379   0.33709   0.33718   0.33776
     Eigenvalues ---    0.33791   0.33885   0.33911   0.34022   0.34026
     Eigenvalues ---    0.34093   0.34101   0.34113   0.34211   0.34238
     Eigenvalues ---    0.34321   0.34575   0.35730   0.36124   0.36234
     Eigenvalues ---    0.36323   0.36364   0.36419   0.39194   0.39369
     Eigenvalues ---    0.40277   0.42559   0.42828   0.43040   0.45226
     Eigenvalues ---    0.45419   0.45509   0.45573   0.45586   0.46555
     Eigenvalues ---    0.49042   0.49502   0.49704   0.52724   0.52804
     Eigenvalues ---    0.54343   0.54800   0.573971000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-2.77703959D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.62958   -0.37366   -0.50049    0.13863    0.10594
 Iteration  1 RMS(Cart)=  0.03352306 RMS(Int)=  0.00034034
 Iteration  2 RMS(Cart)=  0.00056693 RMS(Int)=  0.00011060
 New curvilinear step failed, DQL= 1.28D-06 SP=-8.16D-02.
 ITry= 1 IFail=1 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03160718 RMS(Int)=  0.00030631
 Iteration  2 RMS(Cart)=  0.00050238 RMS(Int)=  0.00011057
 New curvilinear step failed, DQL= 1.00D-06 SP=-9.42D-02.
 ITry= 2 IFail=1 DXMaxC= 1.66D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02970681 RMS(Int)=  0.00027514
 Iteration  2 RMS(Cart)=  0.00044241 RMS(Int)=  0.00011057
 New curvilinear step failed, DQL= 7.75D-07 SP=-1.09D-01.
 ITry= 3 IFail=1 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02782529 RMS(Int)=  0.00024690
 Iteration  2 RMS(Cart)=  0.00038703 RMS(Int)=  0.00011058
 New curvilinear step failed, DQL= 5.91D-07 SP=-1.25D-01.
 ITry= 4 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02596688 RMS(Int)=  0.00022165
 Iteration  2 RMS(Cart)=  0.00033626 RMS(Int)=  0.00011061
 New curvilinear step failed, DQL= 4.45D-07 SP=-1.46D-01.
 ITry= 5 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02413704 RMS(Int)=  0.00019943
 Iteration  2 RMS(Cart)=  0.00029006 RMS(Int)=  0.00011065
 New curvilinear step failed, DQL= 3.32D-07 SP=-1.69D-01.
 ITry= 6 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02234292 RMS(Int)=  0.00018026
 Iteration  2 RMS(Cart)=  0.00024846 RMS(Int)=  0.00011070
 New curvilinear step failed, DQL= 2.45D-07 SP=-1.96D-01.
 ITry= 7 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02059396 RMS(Int)=  0.00016412
 Iteration  2 RMS(Cart)=  0.00021143 RMS(Int)=  0.00011076
 New curvilinear step failed, DQL= 1.80D-07 SP=-2.26D-01.
 ITry= 8 IFail=1 DXMaxC= 9.74D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01890281 RMS(Int)=  0.00015089
 Iteration  2 RMS(Cart)=  0.00017893 RMS(Int)=  0.00011082
 New curvilinear step failed, DQL= 1.32D-07 SP=-2.57D-01.
 ITry= 9 IFail=1 DXMaxC= 8.59D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01728656 RMS(Int)=  0.00014041
 Iteration  2 RMS(Cart)=  0.00015094 RMS(Int)=  0.00011088
 New curvilinear step failed, DQL= 9.89D-08 SP=-2.96D-01.
 ITry=10 IFail=1 DXMaxC= 8.07D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00671017 RMS(Int)=  0.00656126 XScale=  5.00053038
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00671089 RMS(Int)=  0.00492206 XScale=  2.50026776
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00671393 RMS(Int)=  0.00328434 XScale=  1.66682020
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00672205 RMS(Int)=  0.00165075 XScale=  1.25006164
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00674672 RMS(Int)=  0.00015986 XScale=  0.99989372
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00020316 RMS(Int)=  0.00010981 XScale=  0.99976552
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000161 RMS(Int)=  0.00010980 XScale=  0.99983003
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000307 RMS(Int)=  0.00000406 XScale=  5.05701912
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00031  -0.00001   0.00000  -0.00005  -6.39527
    Y1       -5.00423  -0.00014  -0.00001   0.00000  -0.00003  -5.00425
    Z1        5.81251  -0.00007   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00022   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95289   0.00003   0.00001   0.00000   0.00001   7.95290
    Z8        5.10348  -0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87684   0.00021   0.00001   0.00000   0.00005   9.87690
   Y15        0.52825  -0.00003   0.00000   0.00000   0.00001   0.52826
   Z15        4.60240  -0.00010   0.00000   0.00000   0.00000   4.60239
    R1        2.93483   0.00009   0.00028   0.00051   0.00079   2.93563
    R2        2.06953  -0.00001  -0.00021   0.00015  -0.00006   2.06946
    R3        2.07187  -0.00002   0.00023  -0.00004   0.00019   2.07206
    R4        2.07419  -0.00011   0.00014  -0.00031  -0.00017   2.07401
    R5        2.84027  -0.00002  -0.00079   0.00046  -0.00038   2.83989
    R6        2.07065  -0.00010   0.00024  -0.00028  -0.00005   2.07060
    R7        2.07642  -0.00011  -0.00017  -0.00014  -0.00031   2.07611
    R8        2.61906   0.00008  -0.00106   0.00072  -0.00034   2.61873
    R9        2.64918  -0.00028   0.00011  -0.00047  -0.00038   2.64880
   R10        2.66870  -0.00014   0.00046  -0.00028   0.00017   2.66886
   R11        2.03988  -0.00008   0.00041  -0.00035   0.00006   2.03994
   R12        2.58297   0.00022  -0.00050   0.00056   0.00002   2.58299
   R13        1.91686  -0.00001   0.00017  -0.00004   0.00013   1.91698
   R14        2.55094  -0.00018   0.00068  -0.00034   0.00033   2.55128
   R15        2.03938  -0.00008   0.00022  -0.00025  -0.00003   2.03935
   R16        4.61186  -0.00028  -0.00326  -0.00097  -0.00427   4.60760
   R17        2.93402   0.00006  -0.00062   0.00018  -0.00043   2.93359
   R18        2.07171   0.00001   0.00010   0.00001   0.00012   2.07183
   R19        2.06984  -0.00003  -0.00011   0.00003  -0.00009   2.06976
   R20        2.07353  -0.00005   0.00008  -0.00019  -0.00011   2.07342
   R21        2.84230  -0.00009  -0.00036   0.00027  -0.00010   2.84221
   R22        2.07096  -0.00006   0.00022  -0.00022   0.00000   2.07096
   R23        2.07609  -0.00003   0.00010   0.00000   0.00010   2.07619
   R24        2.61840  -0.00004  -0.00179   0.00094  -0.00085   2.61755
   R25        2.64908  -0.00011   0.00095  -0.00063   0.00033   2.64941
   R26        2.67198  -0.00024   0.00019  -0.00067  -0.00049   2.67149
   R27        2.03811   0.00004   0.00114  -0.00060   0.00054   2.03865
   R28        2.58333   0.00031   0.00041   0.00036   0.00077   2.58410
   R29        1.91714   0.00001   0.00023  -0.00003   0.00020   1.91733
   R30        2.55087  -0.00016   0.00121  -0.00052   0.00070   2.55157
   R31        2.03914  -0.00003   0.00010  -0.00008   0.00002   2.03916
   R32        4.61431  -0.00016  -0.00212   0.00016  -0.00197   4.61234
   R33        2.91532   0.00016  -0.00004   0.00026   0.00025   2.91557
   R34        2.07332  -0.00002   0.00009  -0.00005   0.00004   2.07337
   R35        2.07333  -0.00003   0.00004  -0.00005  -0.00001   2.07332
   R36        2.06834   0.00000  -0.00009   0.00004  -0.00005   2.06829
   R37        2.84576  -0.00010   0.00017   0.00006   0.00019   2.84595
   R38        2.07811   0.00000  -0.00013  -0.00001  -0.00014   2.07797
   R39        2.07822  -0.00002  -0.00003  -0.00003  -0.00006   2.07816
   R40        2.61944  -0.00016  -0.00181   0.00013  -0.00177   2.61767
   R41        2.65017   0.00004   0.00226  -0.00020   0.00209   2.65226
   R42        2.67509  -0.00005   0.00158  -0.00028   0.00123   2.67633
   R43        2.03939  -0.00005   0.00024  -0.00020   0.00004   2.03943
   R44        2.58340   0.00000  -0.00093   0.00006  -0.00082   2.58258
   R45        1.91748   0.00000   0.00007  -0.00007   0.00000   1.91748
   R46        2.54879   0.00009   0.00122  -0.00042   0.00080   2.54960
   R47        2.03894   0.00003   0.00024  -0.00004   0.00020   2.03914
   R48        4.60110   0.00014   0.00264   0.00179   0.00437   4.60547
   R49        1.84827   0.00023   0.00158  -0.00012   0.00146   1.84974
   R50        1.85220  -0.00066   0.00099  -0.00078   0.00020   1.85240
   R51        4.52767  -0.00042  -0.00954  -0.00205  -0.01159   4.51608
    A1        1.91644   0.00008   0.00041   0.00067   0.00108   1.91752
    A2        1.94097  -0.00003  -0.00041  -0.00027  -0.00068   1.94029
    A3        1.95251  -0.00001   0.00011  -0.00046  -0.00035   1.95217
    A4        1.88664  -0.00003  -0.00007  -0.00023  -0.00031   1.88634
    A5        1.87787  -0.00006   0.00043  -0.00028   0.00015   1.87803
    A6        1.88707   0.00006  -0.00045   0.00057   0.00011   1.88718
    A7        1.97167  -0.00042  -0.00322  -0.00014  -0.00347   1.96820
    A8        1.90972   0.00011   0.00061  -0.00027   0.00038   1.91010
    A9        1.91247   0.00008   0.00105  -0.00033   0.00075   1.91322
   A10        1.89162   0.00012   0.00138  -0.00010   0.00132   1.89294
   A11        1.91849   0.00019   0.00080   0.00071   0.00155   1.92004
   A12        1.85617  -0.00007  -0.00047   0.00014  -0.00035   1.85582
   A13        2.30515  -0.00004  -0.00148   0.00037  -0.00108   2.30407
   A14        2.15212   0.00009   0.00098  -0.00001   0.00090   2.15302
   A15        1.82500  -0.00006   0.00041  -0.00036   0.00007   1.82507
   A16        1.92392   0.00012  -0.00029   0.00051   0.00018   1.92410
   A17        2.21957   0.00005   0.00002   0.00029   0.00033   2.21990
   A18        2.13930  -0.00017   0.00045  -0.00089  -0.00043   2.13888
   A19        1.90773  -0.00002   0.00021  -0.00010   0.00010   1.90783
   A20        2.18392  -0.00002   0.00002  -0.00021  -0.00019   2.18373
   A21        2.19150   0.00004  -0.00020   0.00029   0.00009   2.19159
   A22        1.92203   0.00005  -0.00051   0.00045  -0.00005   1.92198
   A23        2.15791   0.00001   0.00057  -0.00018   0.00039   2.15830
   A24        2.20324  -0.00006  -0.00007  -0.00027  -0.00034   2.20290
   A25        1.84604  -0.00009   0.00018  -0.00048  -0.00029   1.84575
   A26        2.18962  -0.00015  -0.00171  -0.00224  -0.00388   2.18575
   A27        2.23900   0.00025   0.00123   0.00264   0.00376   2.24276
   A28        1.93953   0.00002  -0.00009   0.00009   0.00000   1.93953
   A29        1.91685   0.00002   0.00018   0.00025   0.00043   1.91728
   A30        1.95208  -0.00009   0.00034  -0.00066  -0.00032   1.95176
   A31        1.88698  -0.00001  -0.00010  -0.00003  -0.00013   1.88685
   A32        1.88736   0.00004  -0.00076   0.00033  -0.00042   1.88694
   A33        1.87880   0.00002   0.00040   0.00004   0.00044   1.87924
   A34        1.97831  -0.00043   0.00057  -0.00028   0.00028   1.97859
   A35        1.90596   0.00018  -0.00023   0.00035   0.00013   1.90609
   A36        1.91306   0.00004   0.00081  -0.00047   0.00034   1.91340
   A37        1.89077   0.00008   0.00101  -0.00102  -0.00001   1.89076
   A38        1.91619   0.00022  -0.00162   0.00135  -0.00026   1.91593
   A39        1.85536  -0.00007  -0.00061   0.00008  -0.00053   1.85483
   A40        2.30117  -0.00022  -0.00178  -0.00026  -0.00205   2.29912
   A41        2.15692   0.00024   0.00185   0.00032   0.00215   2.15907
   A42        1.82462  -0.00002   0.00012  -0.00010   0.00003   1.82465
   A43        1.92419   0.00018   0.00043   0.00042   0.00084   1.92503
   A44        2.22051   0.00007   0.00063   0.00041   0.00105   2.22156
   A45        2.13813  -0.00024  -0.00096  -0.00078  -0.00173   2.13640
   A46        1.90878  -0.00015   0.00023  -0.00064  -0.00042   1.90836
   A47        2.18423   0.00003   0.00011  -0.00006   0.00003   2.18426
   A48        2.19012   0.00012  -0.00023   0.00070   0.00044   2.19057
   A49        1.92189   0.00008  -0.00097   0.00101   0.00005   1.92194
   A50        2.15668  -0.00001   0.00022  -0.00046  -0.00024   2.15644
   A51        2.20460  -0.00007   0.00075  -0.00056   0.00019   2.20479
   A52        1.84530  -0.00008   0.00021  -0.00070  -0.00049   1.84480
   A53        2.10996   0.00035   0.00276  -0.00014   0.00265   2.11262
   A54        2.32354  -0.00026  -0.00311   0.00097  -0.00216   2.32139
   A55        1.94564  -0.00001  -0.00020  -0.00001  -0.00021   1.94543
   A56        1.94588  -0.00003   0.00007  -0.00017  -0.00010   1.94579
   A57        1.91733   0.00002   0.00072   0.00010   0.00082   1.91815
   A58        1.89776   0.00002  -0.00073   0.00028  -0.00044   1.89731
   A59        1.87668  -0.00001   0.00001  -0.00012  -0.00012   1.87656
   A60        1.87800   0.00000   0.00013  -0.00008   0.00005   1.87805
   A61        1.97436  -0.00028  -0.00024  -0.00031  -0.00065   1.97371
   A62        1.90882   0.00005   0.00055  -0.00042   0.00016   1.90897
   A63        1.90814   0.00007   0.00017   0.00013   0.00033   1.90847
   A64        1.90617   0.00012  -0.00010   0.00020   0.00014   1.90631
   A65        1.90608   0.00010  -0.00082   0.00046  -0.00033   1.90575
   A66        1.85657  -0.00005   0.00048  -0.00005   0.00042   1.85699
   A67        2.31151  -0.00042   0.00249  -0.00034   0.00200   2.31351
   A68        2.14648   0.00052  -0.00245   0.00093  -0.00139   2.14509
   A69        1.82520  -0.00010  -0.00003  -0.00058  -0.00062   1.82458
   A70        1.92241   0.00019   0.00060   0.00048   0.00112   1.92353
   A71        2.22198  -0.00003   0.00036  -0.00006   0.00028   2.22227
   A72        2.13876  -0.00016  -0.00096  -0.00043  -0.00140   2.13736
   A73        1.90849   0.00004  -0.00015   0.00031   0.00013   1.90863
   A74        2.18487  -0.00009  -0.00039  -0.00059  -0.00098   2.18390
   A75        2.18981   0.00005   0.00054   0.00030   0.00085   2.19066
   A76        1.92257  -0.00001   0.00035   0.00001   0.00031   1.92288
   A77        2.15385   0.00006   0.00013   0.00034   0.00049   2.15433
   A78        2.20677  -0.00004  -0.00047  -0.00035  -0.00080   2.20596
   A79        1.84610  -0.00012  -0.00077  -0.00020  -0.00095   1.84515
   A80        2.05649   0.00041   0.00071   0.00132   0.00181   2.05830
   A81        2.38058  -0.00030   0.00007  -0.00114  -0.00087   2.37971
   A82        1.89595  -0.00007  -0.00522   0.00101  -0.00324   1.89271
   A83        2.27548  -0.00133  -0.00860  -0.00768  -0.01531   2.26016
   A84        2.10980   0.00143   0.01086   0.00653   0.01837   2.12817
   A85        1.81950   0.00002   0.00423   0.00092   0.00524   1.82474
   A86        1.87538  -0.00003  -0.00187  -0.00108  -0.00313   1.87225
   A87        1.99174  -0.00007  -0.00042   0.00273   0.00240   1.99414
   A88        1.94252   0.00028   0.00150   0.00575   0.00736   1.94988
   A89        1.81653  -0.00009  -0.00112  -0.00112  -0.00217   1.81436
   A90        2.00915  -0.00009  -0.00175  -0.00614  -0.00787   2.00128
    D1        3.12954  -0.00002   0.00302  -0.00100   0.00203   3.13157
    D2        1.02057   0.00003   0.00296  -0.00060   0.00237   1.02294
    D3       -1.00825   0.00000   0.00258  -0.00042   0.00215  -1.00610
    D4        1.04220  -0.00001   0.00312  -0.00098   0.00214   1.04434
    D5       -1.06677   0.00004   0.00305  -0.00057   0.00249  -1.06428
    D6       -3.09559   0.00001   0.00267  -0.00040   0.00226  -3.09332
    D7       -1.06991  -0.00005   0.00391  -0.00120   0.00271  -1.06720
    D8        3.10430  -0.00001   0.00384  -0.00079   0.00306   3.10736
    D9        1.07548  -0.00003   0.00346  -0.00062   0.00284   1.07832
   D10       -1.81918   0.00007   0.01194   0.01210   0.02405  -1.79513
   D11        1.26915  -0.00003   0.00878   0.01198   0.02074   1.28989
   D12        0.30006   0.00002   0.01161   0.01160   0.02321   0.32326
   D13       -2.89480  -0.00008   0.00844   0.01148   0.01990  -2.87490
   D14        2.32197   0.00011   0.01226   0.01210   0.02438   2.34635
   D15       -0.87289   0.00001   0.00909   0.01198   0.02108  -0.85182
   D16        3.08543   0.00015  -0.00206   0.00156  -0.00055   3.08488
   D17       -0.08620   0.00002   0.00472  -0.00200   0.00270  -0.08350
   D18       -0.01018   0.00023   0.00065   0.00166   0.00228  -0.00790
   D19        3.10139   0.00010   0.00742  -0.00190   0.00552   3.10691
   D20       -3.09478  -0.00017   0.00158  -0.00121   0.00041  -3.09437
   D21        0.05532  -0.00001  -0.00121   0.00154   0.00034   0.05566
   D22        0.00597  -0.00025  -0.00091  -0.00129  -0.00217   0.00380
   D23       -3.12712  -0.00008  -0.00370   0.00146  -0.00224  -3.12935
   D24        0.01066  -0.00013  -0.00015  -0.00144  -0.00156   0.00910
   D25       -3.00039  -0.00016   0.00205  -0.00098   0.00109  -2.99930
   D26       -3.10253  -0.00001  -0.00654   0.00191  -0.00464  -3.10718
   D27        0.16959  -0.00004  -0.00433   0.00236  -0.00199   0.16761
   D28        0.00052   0.00018   0.00086   0.00044   0.00129   0.00181
   D29       -3.14064   0.00016  -0.00003   0.00299   0.00292  -3.13772
   D30        3.13356   0.00001   0.00367  -0.00233   0.00136   3.13492
   D31       -0.00760  -0.00001   0.00277   0.00022   0.00298  -0.00462
   D32       -0.00670  -0.00003  -0.00043   0.00059   0.00015  -0.00655
   D33        2.99941  -0.00004  -0.00295  -0.00038  -0.00341   2.99600
   D34        3.13445  -0.00001   0.00050  -0.00204  -0.00153   3.13293
   D35       -0.14263  -0.00002  -0.00202  -0.00301  -0.00509  -0.14772
   D36        0.76296   0.00010   0.00283  -0.00812  -0.00539   0.75757
   D37        2.82607   0.00042   0.00585  -0.00159   0.00419   2.83027
   D38       -1.20705   0.00023   0.00149  -0.00860  -0.00705  -1.21410
   D39       -2.21836   0.00010   0.00567  -0.00720  -0.00161  -2.21997
   D40       -0.15525   0.00042   0.00869  -0.00067   0.00797  -0.14728
   D41        2.09481   0.00022   0.00433  -0.00768  -0.00328   2.09154
   D42       -1.03877   0.00002  -0.00328   0.00038  -0.00290  -1.04167
   D43        1.07087  -0.00003  -0.00178  -0.00086  -0.00264   1.06823
   D44        3.09691   0.00001  -0.00219  -0.00082  -0.00301   3.09390
   D45       -3.12588   0.00001  -0.00323   0.00021  -0.00302  -3.12890
   D46       -1.01625  -0.00005  -0.00173  -0.00103  -0.00276  -1.01901
   D47        1.00980   0.00000  -0.00213  -0.00100  -0.00313   1.00667
   D48        1.07242   0.00002  -0.00407   0.00042  -0.00366   1.06876
   D49       -3.10113  -0.00003  -0.00257  -0.00082  -0.00340  -3.10453
   D50       -1.07509   0.00002  -0.00298  -0.00079  -0.00377  -1.07886
   D51        1.71969  -0.00002  -0.00776  -0.01056  -0.01833   1.70136
   D52       -1.38344   0.00005  -0.01506  -0.00901  -0.02409  -1.40752
   D53       -0.39849  -0.00003  -0.00856  -0.01010  -0.01866  -0.41716
   D54        2.78156   0.00005  -0.01586  -0.00855  -0.02442   2.75714
   D55       -2.41771  -0.00011  -0.00752  -0.01036  -0.01789  -2.43560
   D56        0.76235  -0.00004  -0.01482  -0.00881  -0.02364   0.73870
   D57       -3.10687   0.00001  -0.00580   0.00019  -0.00558  -3.11244
   D58        0.00630   0.00013  -0.00091   0.00255   0.00168   0.00797
   D59        0.00163  -0.00005   0.00054  -0.00114  -0.00058   0.00104
   D60        3.11479   0.00007   0.00543   0.00122   0.00667   3.12146
   D61        3.11117  -0.00001   0.00414  -0.00106   0.00311   3.11428
   D62       -0.04077  -0.00002   0.01069  -0.00051   0.01022  -0.03055
   D63       -0.00082   0.00005  -0.00139   0.00014  -0.00127  -0.00209
   D64        3.13042   0.00005   0.00516   0.00069   0.00584   3.13625
   D65       -0.00183   0.00003   0.00050   0.00172   0.00221   0.00038
   D66        3.05183   0.00005  -0.00096   0.00298   0.00208   3.05391
   D67       -3.11658  -0.00009  -0.00414  -0.00053  -0.00467  -3.12126
   D68       -0.06292  -0.00007  -0.00559   0.00073  -0.00481  -0.06773
   D69       -0.00030  -0.00003   0.00179   0.00096   0.00276   0.00246
   D70        3.13681  -0.00003   0.00153   0.00009   0.00164   3.13845
   D71       -3.13150  -0.00003  -0.00479   0.00041  -0.00437  -3.13587
   D72        0.00561  -0.00002  -0.00505  -0.00046  -0.00549   0.00012
   D73        0.00128   0.00000  -0.00139  -0.00161  -0.00301  -0.00172
   D74       -3.03687  -0.00007  -0.00030  -0.00299  -0.00322  -3.04009
   D75       -3.13568  -0.00001  -0.00112  -0.00071  -0.00184  -3.13752
   D76        0.10936  -0.00008  -0.00002  -0.00209  -0.00206   0.10730
   D77       -0.22951   0.00023   0.01429   0.02335   0.03752  -0.19199
   D78       -2.24601   0.00012   0.01319   0.02141   0.03477  -2.21125
   D79        1.86297   0.00012   0.01522   0.02631   0.04154   1.90452
   D80        2.79600   0.00028   0.01281   0.02488   0.03756   2.83356
   D81        0.77949   0.00017   0.01170   0.02294   0.03481   0.81430
   D82       -1.39471   0.00017   0.01374   0.02784   0.04158  -1.35312
   D83       -1.06313   0.00000  -0.00003   0.00029   0.00026  -1.06287
   D84        3.09133   0.00001  -0.00014   0.00054   0.00041   3.09174
   D85        1.06500  -0.00001  -0.00112   0.00076  -0.00037   1.06463
   D86        1.06135   0.00000  -0.00106   0.00053  -0.00053   1.06082
   D87       -1.06737   0.00001  -0.00117   0.00078  -0.00038  -1.06775
   D88       -3.09371   0.00000  -0.00215   0.00100  -0.00116  -3.09487
   D89       -3.14158   0.00000  -0.00038   0.00038   0.00000  -3.14158
   D90        1.01289   0.00001  -0.00049   0.00064   0.00015   1.01304
   D91       -1.01345  -0.00001  -0.00147   0.00085  -0.00062  -1.01408
   D92        0.04152   0.00004   0.00367   0.00464   0.00832   0.04984
   D93       -3.10084  -0.00001   0.00111   0.00332   0.00446  -3.09638
   D94        2.17172   0.00000   0.00414   0.00404   0.00818   2.17990
   D95       -0.97063  -0.00005   0.00159   0.00273   0.00432  -0.96631
   D96       -2.08776   0.00006   0.00421   0.00436   0.00857  -2.07919
   D97        1.05307   0.00001   0.00165   0.00304   0.00471   1.05778
   D98        3.14005   0.00003  -0.00119   0.00028  -0.00090   3.13915
   D99        0.00694   0.00001  -0.00161   0.00109  -0.00053   0.00641
   D100      -0.00088   0.00007   0.00102   0.00142   0.00245   0.00157
   D101      -3.13399   0.00006   0.00060   0.00223   0.00282  -3.13117
   D102      -3.13907  -0.00009   0.00305  -0.00594  -0.00293   3.14119
   D103      -0.00089   0.00000   0.00308  -0.00049   0.00257   0.00168
   D104       0.00194  -0.00013   0.00109  -0.00695  -0.00587  -0.00393
   D105       3.14013  -0.00004   0.00112  -0.00149  -0.00037   3.13975
   D106      -0.00049   0.00001  -0.00275   0.00458   0.00182   0.00133
   D107       3.13509   0.00000  -0.00145   0.00310   0.00161   3.13669
   D108       3.13310   0.00003  -0.00235   0.00382   0.00148   3.13458
   D109      -0.01451   0.00002  -0.00105   0.00234   0.00127  -0.01324
   D110      -0.00237   0.00014  -0.00292   0.01029   0.00738   0.00501
   D111       3.13876   0.00006   0.00039   0.00326   0.00367  -3.14075
   D112      -3.14054   0.00005  -0.00294   0.00482   0.00186  -3.13868
   D113       0.00059  -0.00003   0.00037  -0.00221  -0.00185  -0.00126
   D114       0.00173  -0.00009   0.00342  -0.00900  -0.00558  -0.00384
   D115      -3.13215  -0.00008   0.00178  -0.00711  -0.00532  -3.13746
   D116      -3.13938  -0.00001  -0.00002  -0.00171  -0.00173  -3.14111
   D117       0.00993   0.00000  -0.00166   0.00018  -0.00147   0.00845
   D118      -1.10518  -0.00003  -0.00099   0.00200   0.00102  -1.10416
   D119       0.87657   0.00013   0.00388   0.00544   0.00929   0.88586
   D120       2.93792   0.00016   0.00233   0.00398   0.00642   2.94434
   D121       2.02801  -0.00004   0.00080  -0.00006   0.00073   2.02874
   D122      -2.27342   0.00011   0.00567   0.00337   0.00900  -2.26442
   D123      -0.21207   0.00015   0.00412   0.00191   0.00613  -0.20594
   D124      -1.43457   0.00006   0.00917   0.01421   0.02338  -1.41119
   D125       2.87684   0.00012   0.00490   0.01252   0.01732   2.89416
   D126       0.74609  -0.00012   0.00439   0.00974   0.01428   0.76036
   D127       1.63169   0.00046   0.00819   0.01174   0.01991   1.65160
   D128      -0.34009   0.00053   0.00392   0.01005   0.01384  -0.32625
   D129      -2.47084   0.00028   0.00342   0.00727   0.01080  -2.46004
         Item               Value     Threshold  Converged?
 Maximum Force            0.001427     0.000450     NO 
 RMS     Force            0.000185     0.000300     YES
 Maximum Displacement     0.178121     0.001800     NO 
 RMS     Displacement     0.033624     0.001200     NO 
 Predicted change in Energy=-6.167579D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384231   -2.648136    3.075851
      2          6           0       -3.378752   -3.143289    1.603420
      3          6           0       -2.126154   -2.761538    0.866065
      4          6           0       -1.864701   -1.771347   -0.067490
      5          7           0       -0.886901   -3.380615    1.079876
      6          6           0        0.061550   -2.772816    0.305714
      7          7           0       -0.495094   -1.774027   -0.412114
      8          6           0       -2.046020    4.208495    2.700645
      9          6           0       -2.605537    3.971154    1.272179
     10          6           0       -1.594353    3.385667    0.325171
     11          6           0       -1.358873    2.082898   -0.082239
     12          7           0       -0.613415    4.142531   -0.330984
     13          6           0        0.165961    3.313669   -1.089586
     14          7           0       -0.257752    2.037451   -0.967675
     15          6           0        5.226629    0.279543    2.435482
     16          6           0        5.870285   -0.066933    1.076787
     17          6           0        4.863673   -0.209334   -0.034304
     18          6           0        3.489554   -0.040664   -0.080794
     19          7           0        5.218489   -0.573249   -1.342557
     20          6           0        4.095526   -0.620097   -2.120033
     21          7           0        3.009093   -0.297140   -1.388137
     22          1           0       -4.319441   -2.942211    3.563884
     23          1           0       -3.302748   -1.555859    3.126623
     24          1           0       -2.557724   -3.079501    3.654957
     25          1           0       -4.237368   -2.717527    1.072291
     26          1           0       -3.511004   -4.233689    1.580423
     27          1           0       -2.574627   -1.091745   -0.514080
     28          1           0       -0.725326   -4.162220    1.706011
     29          1           0        1.099025   -3.069378    0.287788
     30          1           0       -1.697043    3.270922    3.149186
     31          1           0       -2.830494    4.622096    3.343410
     32          1           0       -1.208938    4.917828    2.698260
     33          1           0       -3.460721    3.288170    1.328739
     34          1           0       -2.992254    4.915732    0.865603
     35          1           0       -1.895225    1.196780    0.219331
     36          1           0       -0.503773    5.148329   -0.254965
     37          1           0        0.991072    3.658309   -1.693591
     38          1           0        4.689920    1.235559    2.393340
     39          1           0        4.528444   -0.501966    2.760332
     40          1           0        6.001931    0.370502    3.202646
     41          1           0        6.440202   -1.002588    1.171110
     42          1           0        6.597044    0.713535    0.808336
     43          1           0        2.838211    0.250408    0.728989
     44          1           0        6.162342   -0.771747   -1.657729
     45          1           0        4.108129   -0.877841   -3.167789
     46          8           0       -0.023047   -0.128244   -4.088010
     47          1           0        0.288152   -0.710605   -4.810599
     48          1           0       -0.732514    0.449794   -4.439309
     49         20           0        0.613319   -0.091117   -1.784787
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553467   0.000000
     3  C    2.545344   1.502807   0.000000
     4  C    3.599768   2.639416   1.385771   0.000000
     5  N    3.279802   2.557292   1.401684   2.205059   0.000000
     6  C    4.422964   3.695533   2.258355   2.202876   1.366860
     7  N    4.612709   3.775280   2.295490   1.412302   2.227257
     8  C    6.996069   7.551742   7.207876   6.591962   7.846340
     9  C    6.904680   7.163999   6.761944   5.943052   7.552430
    10  C    6.868528   6.888052   6.193828   5.179001   6.844899
    11  C    6.038071   5.851016   4.995655   3.887323   5.605644
    12  N    8.086848   8.029457   7.168506   6.050545   7.659181
    13  C    8.093075   7.842804   6.781335   5.570067   7.115373
    14  N    6.933953   6.572003   5.466609   4.230786   5.826125
    15  C    9.117471   9.298423   8.110157   7.794740   7.253252
    16  C    9.813508   9.761454   8.440872   8.002774   7.525959
    17  C    9.145969   8.901000   7.495471   6.907387   6.660895
    18  C    8.000765   7.722466   6.311566   5.627031   5.626347
    19  N    9.891121   9.444386   7.975612   7.296081   7.143197
    20  C    9.330430   8.723270   7.225777   6.408011   6.533334
    21  N    8.144260   7.606218   6.125802   5.260348   5.547764
    22  H    1.095114   2.183746   3.481577   4.536910   4.259675
    23  H    1.096489   2.201331   2.819248   3.509527   3.654480
    24  H    1.097521   2.210647   2.839943   4.006016   3.084374
    25  H    2.178741   1.095716   2.121720   2.797125   3.415461
    26  H    2.183198   1.098632   2.143676   3.389552   2.804318
    27  H    3.995675   3.056019   2.212269   1.079488   3.260067
    28  H    3.352415   2.844190   2.151682   3.187437   1.014425
    29  H    5.296256   4.667637   3.291040   3.254962   2.160595
    30  H    6.155261   6.808791   6.464314   5.983275   7.012939
    31  H    7.296197   7.976801   7.819935   7.310479   8.540757
    32  H    7.881516   8.419523   7.948012   7.268044   8.460912
    33  H    6.188537   6.437844   6.212416   5.485932   7.152565
    34  H    7.889927   8.101948   7.725969   6.845367   8.561997
    35  H    5.015997   4.790903   4.017446   2.982108   4.765480
    36  H    8.954120   8.970509   8.151983   7.054728   8.641267
    37  H    9.036709   8.730828   7.581778   6.346715   7.795213
    38  H    8.985591   9.214215   8.047871   7.619726   7.357662
    39  H    8.204634   8.416577   7.278570   7.104942   6.358971
    40  H    9.860441  10.144036   9.018594   8.784372   8.126071
    41  H   10.141763  10.058894   8.750394   8.431875   7.703880
    42  H   10.773500  10.724912   9.390082   8.862439   8.534941
    43  H    7.254523   7.136696   5.808229   5.180661   5.213819
    44  H   10.819643  10.358174   8.889767   8.243875   7.999531
    45  H    9.912238   9.162428   7.660717   6.788586   7.018324
    46  O    8.304717   7.262481   5.991674   4.717633   6.166945
    47  H    8.912718   7.778418   6.500747   5.315734   6.573234
    48  H    8.550229   7.511817   6.356247   5.032704   6.719916
    49  Ca   6.792979   6.060720   4.654339   3.451501   4.612781
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350077   0.000000
     8  C    7.675692   6.919915   0.000000
     9  C    7.316320   6.348065   1.552387   0.000000
    10  C    6.377249   5.326763   2.554198   1.504032   0.000000
    11  C    5.074058   3.966208   3.568582   2.637069   1.385150
    12  N    6.977320   5.918298   3.353727   2.562821   1.402007
    13  C    6.245243   5.174999   4.478775   3.700192   2.259519
    14  N    4.986195   3.859060   4.622543   3.777333   2.296876
    15  C    6.366384   6.712977   8.270333   8.736365   7.786347
    16  C    6.454282   6.756407   9.142434   9.390627   8.258704
    17  C    5.454121   5.595300   8.645289   8.658664   7.399956
    18  C    4.400597   4.357951   7.512279   7.421277   6.144157
    19  N    5.843707   5.912074   9.590915   9.418271   8.054139
    20  C    5.176042   5.032130   9.180023   8.802893   7.375628
    21  N    4.205487   3.925958   7.910314   7.537884   6.139235
    22  H    5.462366   5.639047   7.552895   7.482246   7.612976
    23  H    4.555986   4.522520   5.915116   5.871366   5.931730
    24  H    4.262872   4.743393   7.368002   7.442558   7.335800
    25  H    4.367081   4.135006   7.444684   6.887763   6.692734
    26  H    4.064747   4.372168   8.641270   8.260408   7.956368
    27  H    3.232257   2.190973   6.221449   5.368857   4.659667
    28  H    2.123781   3.200457   8.532432   8.359137   7.722209
    29  H    1.079178   2.170025   8.287378   8.016352   6.994518
    30  H    6.906862   6.291188   1.096366   2.199736   2.828210
    31  H    8.501543   7.776146   1.095268   2.182734   3.488061
    32  H    8.153798   7.413834   1.097208   2.209160   2.850898
    33  H    7.084386   6.119752   2.174972   1.095905   2.121317
    34  H    8.291740   7.254050   2.182412   1.098672   2.141797
    35  H    4.426524   3.344366   3.905136   3.051260   2.212002
    36  H    7.961061   6.924146   3.463733   2.852249   2.152418
    37  H    6.798573   5.775911   5.369911   4.672179   3.291528
    38  H    6.468931   6.619105   7.369239   7.871733   6.956463
    39  H    5.579879   6.076058   8.087990   8.550852   7.650643
    40  H    7.318523   7.738011   8.930382   9.527848   8.664561
    41  H    6.676063   7.155420  10.075259  10.323454   9.193828
    42  H    7.424281   7.614189   9.513051   9.773163   8.629758
    43  H    4.126608   4.063419   6.588596   6.616146   5.444312
    44  H    6.714093   6.846719  10.543977  10.390147   9.021214
    45  H    5.659591   5.439353   9.908728   9.396775   7.930736
    46  O    5.128911   4.055076   8.305755   7.225368   5.856000
    47  H    5.520936   4.592495   9.277106   8.203201   6.833696
    48  H    5.790596   4.606522   8.175088   6.966296   5.662365
    49  Ca   3.444728   2.438236   6.758540   6.017319   4.627501
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204466   0.000000
    13  C    2.203330   1.367449   0.000000
    14  N    1.413693   2.227832   1.350233   0.000000
    15  C    7.277351   7.528753   6.873309   6.689555   0.000000
    16  C    7.630586   7.857466   6.975740   6.794196   1.542852
    17  C    6.631493   7.001803   5.966043   5.669940   2.543733
    18  C    5.293086   5.864816   4.828611   4.375777   3.074346
    19  N    7.204527   7.567890   6.379668   6.078282   3.873100
    20  C    6.419443   6.932348   5.654893   5.228912   4.779274
    21  N    5.142867   5.826733   4.605483   4.037249   4.457588
    22  H    6.878292   8.893717   8.994979   7.863166  10.138069
    23  H    5.226471   7.187434   7.315782   6.240765   8.751950
    24  H    6.484925   8.475012   8.414379   7.269236   8.565422
    25  H    5.715134   7.884327   7.774210   6.527527  10.020377
    26  H    6.877164   9.067004   8.809746   7.510236   9.871505
    27  H    3.426792   5.592632   5.220125   3.919888   8.452214
    28  H    6.526923   8.551653   8.031106   6.767801   7.462382
    29  H    5.720501   7.438210   6.596291   5.431089   5.732799
    30  H    3.459460   3.747737   4.630313   4.532279   7.575945
    31  H    4.510905   4.318170   5.508374   5.646667   9.197789
    32  H    3.973724   3.183089   4.337217   4.758194   7.937207
    33  H    2.803802   3.404668   4.359102   4.134831   9.259955
    34  H    3.404598   2.772821   4.045206   4.372975   9.566023
    35  H    1.078807   3.259346   3.231559   2.190212   7.514881
    36  H    3.187146   1.014608   2.123939   3.200945   7.986306
    37  H    3.255858   2.159988   1.079076   2.171105   6.812139
    38  H    6.590476   6.633083   6.075815   6.034809   1.097178
    39  H    7.030095   7.587246   6.957887   6.576803   1.097154
    40  H    8.240401   8.395090   7.819465   7.704150   1.094490
    41  H    8.480370   8.859009   7.943986   7.660210   2.171464
    42  H    8.121877   8.065158   7.191775   7.203832   2.171173
    43  H    4.650981   5.309038   4.453280   3.956915   2.935559
    44  H    8.197551   8.474743   7.278049   7.041688   4.328411
    45  H    6.940800   7.452824   6.117873   5.692130   5.829856
    46  O    4.766527   5.718680   4.568702   3.805498   8.383396
    47  H    5.733563   6.665787   5.482304   4.755827   8.824661
    48  H    4.695041   5.525290   4.497741   3.846855   9.099621
    49  Ca   3.393310   4.641358   3.503713   2.440746   6.263441
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506011   0.000000
    18  C    2.647369   1.385213   0.000000
    19  N    2.556251   1.403515   2.205654   0.000000
    20  C    3.698028   2.260319   2.204867   1.366641   0.000000
    21  N    3.783551   2.297834   1.416252   2.227048   1.349188
    22  H   10.875817  10.234508   9.093022  10.984410  10.416852
    23  H    9.516473   8.859741   7.662813   9.672154   9.117977
    24  H    9.314176   8.770726   7.730455   9.577366   9.146853
    25  H   10.449417   9.504974   8.258361   9.992129   9.166639
    26  H   10.277358   9.430694   8.327599   9.906900   9.198408
    27  H    8.654342   7.505807   6.169829   7.854162   6.876952
    28  H    7.789055   7.063350   6.159960   7.583100   7.101117
    29  H    5.692286   4.738794   3.876028   5.085142   4.558026
    30  H    8.526463   8.080209   6.949831   9.098241   8.744058
    31  H   10.140421   9.692877   8.567935  10.664709  10.261557
    32  H    8.808656   8.404243   7.374660   9.369736   9.056594
    33  H    9.919066   9.131591   7.834172   9.867881   9.179621
    34  H   10.169373   9.422936   8.214339  10.120335   9.476078
    35  H    7.914249   6.908269   5.533279   7.495159   6.683020
    36  H    8.342730   7.587010   6.550011   8.164778   7.609650
    37  H    6.734920   5.719172   4.746149   5.991691   5.303229
    38  H    2.196147   2.830435   3.031661   4.184268   4.916025
    39  H    2.196387   2.829841   3.060080   4.161123   4.900952
    40  H    2.174387   3.479897   4.154765   4.707793   5.739910
    41  H    1.099614   2.137222   3.346473   2.827621   4.058993
    42  H    1.099716   2.136891   3.319015   2.860519   4.075721
    43  H    3.068411   2.212798   1.079221   3.261202   3.233503
    44  H    2.838949   2.153685   3.188260   1.014689   2.123311
    45  H    4.666818   3.291881   3.257766   2.158042   1.079067
    46  O    7.836469   6.349735   5.329523   5.933737   4.591023
    47  H    8.138540   6.633224   5.750553   6.029461   4.662986
    48  H    8.619238   7.152330   6.087944   6.786083   5.462021
    49  Ca   5.985389   4.598226   3.343481   4.651409   3.538075
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.231811   0.000000
    23  H    7.861728   1.773932   0.000000
    24  H    8.010231   1.769404   1.776424   0.000000
    25  H    8.026406   2.503049   2.538360   3.101999   0.000000
    26  H    8.174377   2.501120   3.099174   2.558238   1.756290
    27  H    5.707303   4.806079   3.741695   4.618694   2.815040
    28  H    6.201490   4.225846   3.931203   2.885889   3.850088
    29  H    3.760637   6.333147   5.452094   4.970890   5.405214
    30  H    7.447556   6.756624   5.086905   6.428410   6.828489
    31  H    8.982606   7.712608   6.199770   7.712721   7.810720
    32  H    7.854064   8.497338   6.817342   8.166503   8.373399
    33  H    7.879998   6.674648   5.169329   6.839147   6.061134
    34  H    8.262539   8.413644   6.862223   8.478978   7.736903
    35  H    5.372903   5.847573   4.243876   5.525306   4.640579
    36  H    6.578560   9.726242   8.013460   9.338277   8.807556
    37  H    4.450987   9.970429   8.298126   9.305859   8.697009
    38  H    4.412926   9.999627   8.497792   8.528762   9.852337
    39  H    4.422689   9.213336   7.910273   7.593274   9.197698
    40  H    5.520698  10.845980   9.502299   9.239849  10.904934
    41  H    4.338192  11.191846   9.952648   9.562726  10.814864
    42  H    4.326585  11.837532  10.417796  10.310196  11.367776
    43  H    2.193452   8.334353   6.835395   6.983245   7.680515
    44  H    3.200142  11.909825  10.634509  10.468520  10.926712
    45  H    2.170773  10.981849   9.746817   9.789320   9.539919
    46  O    4.063461   9.215688   8.052668   8.665336   7.147979
    47  H    4.391779   9.815394   8.752630   9.239931   7.688723
    48  H    4.885405   9.403342   8.238451   9.016899   7.259040
    49  Ca   2.437112   7.814675   6.450039   6.969704   6.212092
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.890444   0.000000
    28  H    2.789423   4.216222   0.000000
    29  H    4.927361   4.248498   2.556152   0.000000
    30  H    7.878493   5.763899   7.634041   7.496999   0.000000
    31  H    9.055172   6.898817   9.180251   9.161699   1.774290
    32  H    9.502596   6.949763   9.146896   8.656358   1.775917
    33  H    7.526237   4.833716   7.945630   7.892609   2.534736
    34  H    9.191951   6.178003   9.394384   8.990796   3.098019
    35  H    5.826946   2.497364   5.683111   5.212515   3.595190
    36  H   10.021694   6.579826   9.517397   8.390129   4.066546
    37  H    9.657716   6.055449   8.698504   7.014220   5.552343
    38  H    9.890838   8.163522   7.676805   5.988353   6.745910
    39  H    8.941513   7.843674   6.489310   4.946311   7.289895
    40  H   10.692339   9.460949   8.248725   6.660906   8.227362
    41  H   10.470627   9.171420   7.849470   5.794830   9.401618
    42  H   11.280238   9.440728   8.842845   6.693998   8.989532
    43  H    7.819501   5.713616   5.755402   3.773647   5.962330
    44  H   10.772385   8.817310   8.381528   5.890783  10.060792
    45  H    9.584280   7.193549   7.609426   5.079228   9.529765
    46  O    7.819953   4.495762   7.094846   5.390447   8.169063
    47  H    8.227447   5.176954   7.443588   5.675815   9.118757
    48  H    8.117401   4.601863   7.683468   6.171268   8.153179
    49  Ca   6.745041   3.574765   5.527343   3.660808   6.401966
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770062   0.000000
    33  H    2.497087   3.098693   0.000000
    34  H    2.500383   2.557118   1.755822   0.000000
    35  H    4.729418   4.523525   2.838218   3.930871   0.000000
    36  H    4.317274   3.044984   3.835604   2.739036   4.216141
    37  H    6.395673   5.070975   5.393509   4.898721   4.248423
    38  H    8.302283   6.960504   8.472281   8.654101   6.934836
    39  H    8.986098   7.892754   8.957753   9.460568   7.113785
    40  H    9.803448   8.539860  10.078001  10.344866   8.482215
    41  H   11.059013   9.792490  10.791836  11.139617   8.673087
    42  H   10.515794   9.065387  10.395105  10.469784   8.526375
    43  H    7.621094   6.484000   7.018849   7.468482   4.853945
    44  H   11.617918  10.280159  10.863023  11.068932   8.504283
    45  H   10.990428   9.811805   9.739708  10.012451   7.198395
    46  O    9.255998   8.539476   7.268471   7.667866   4.879951
    47  H   10.229933   9.502816   8.230172   8.639213   5.805640
    48  H    9.076361   8.434168   6.983543   7.293361   4.859301
    49  Ca   7.769983   6.964759   6.140963   6.715152   3.459474
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554284   0.000000
    38  H    7.021235   6.021146   0.000000
    39  H    8.145002   7.046865   1.783186   0.000000
    40  H    8.781053   7.738961   1.767674   1.768617   0.000000
    41  H    9.385428   7.721625   3.092998   2.535955   2.490902
    42  H    8.439171   6.808689   2.534140   3.093031   2.490894
    43  H    6.010545   4.571061   2.677577   2.747601   4.017776
    44  H    9.025084   6.809458   4.754836   4.718227   4.995368
    45  H    8.128278   5.697891   5.977550   5.954878   6.762195
    46  O    6.539538   4.593437   8.128956   8.231374   9.471154
    47  H    7.463783   5.412693   8.663710   8.680012   9.900917
    48  H    6.295815   4.561171   8.758157   8.967628  10.186192
    49  Ca   5.571360   3.769511   5.986276   6.012912   7.356951
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761046   0.000000
    43  H    3.839246   3.788087   0.000000
    44  H    2.851810   2.911443   4.217946   0.000000
    45  H    4.927492   4.953457   4.250943   2.551730   0.000000
    46  O    8.378329   8.276979   5.615483   6.676780   4.298292
    47  H    8.585675   8.567539   6.173604   6.667116   4.161612
    48  H    9.221392   9.018300   6.284992   7.534480   5.177953
    49  Ca   6.597020   6.570899   3.374293   5.592053   3.839965
                   46         47         48         49
    46  O    0.000000
    47  H    0.978838   0.000000
    48  H    0.980246   1.589384   0.000000
    49  Ca   2.389806   3.105646   3.024952   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.325429   -3.196852   -1.924337
      2          6           0        3.950434   -3.567321   -0.463040
      3          6           0        2.587470   -3.071934   -0.068893
      4          6           0        2.179166   -1.997277    0.704904
      5          7           0        1.395266   -3.652544   -0.523053
      6          6           0        0.333060   -2.942176   -0.037875
      7          7           0        0.769491   -1.912195    0.718020
      8          6           0        3.359911    3.718617   -2.359138
      9          6           0        3.559556    3.576782   -0.826190
     10          6           0        2.323406    3.116164   -0.103781
     11          6           0        1.920931    1.863113    0.328095
     12          7           0        1.265985    3.966546    0.248829
     13          6           0        0.283444    3.237967    0.860141
     14          7           0        0.644750    1.938934    0.931537
     15          6           0       -4.005023    0.142929   -3.529867
     16          6           0       -4.964457   -0.061409   -2.339017
     17          6           0       -4.251655   -0.154379   -1.015635
     18          6           0       -2.917544   -0.041916   -0.660228
     19          7           0       -4.920027   -0.392738    0.195281
     20          6           0       -4.011492   -0.423301    1.215742
     21          7           0       -2.767936   -0.209447    0.738099
     22          1           0        5.328084   -3.570541   -2.157388
     23          1           0        4.324990   -2.110067   -2.069892
     24          1           0        3.629755   -3.638728   -2.649138
     25          1           0        4.688003   -3.136393    0.223173
     26          1           0        4.006691   -4.656736   -0.332640
     27          1           0        2.807385   -1.314225    1.256336
     28          1           0        1.334698   -4.475737   -1.112750
     29          1           0       -0.696807   -3.191154   -0.242836
     30          1           0        3.066855    2.762979   -2.809574
     31          1           0        4.295239    4.043156   -2.827588
     32          1           0        2.589934    4.461175   -2.603286
     33          1           0        4.361214    2.855177   -0.632185
     34          1           0        3.899363    4.534279   -0.408085
     35          1           0        2.456954    0.932684    0.224142
     36          1           0        1.238714    4.966350    0.078306
     37          1           0       -0.635911    3.666876    1.227877
     38          1           0       -3.434872    1.075076   -3.430728
     39          1           0       -3.300055   -0.692270   -3.625833
     40          1           0       -4.575597    0.203256   -4.461915
     41          1           0       -5.553585   -0.976183   -2.497976
     42          1           0       -5.684242    0.769304   -2.304359
     43          1           0       -2.080533    0.152511   -1.313168
     44          1           0       -5.921454   -0.523441    0.293533
     45          1           0       -4.280983   -0.592362    2.246847
     46          8           0       -0.435060    0.051996    4.054882
     47          1           0       -0.939512   -0.454368    4.723649
     48          1           0        0.208442    0.626038    4.520998
     49         20           0       -0.520041   -0.074828    1.669957
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1793798      0.1340336      0.1075852
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1876.2793391530 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12414 LenP2D=   47817.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.76D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001133   -0.000669    0.002633 Ang=   0.34 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11875474     A.U. after   10 cycles
            NFock= 10  Conv=0.36D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12414 LenP2D=   47817.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000163106   -0.000105170    0.000033698
      3        6           0.000019907   -0.000394287   -0.000177650
      4        6           0.000100630    0.000241237   -0.000223271
      5        7          -0.000181978    0.000126776    0.000355983
      6        6          -0.000025109    0.000397071   -0.000107215
      7        7           0.000210953   -0.000223588    0.000099499
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000232122    0.000068339   -0.000153126
     10        6          -0.000211235    0.000440721   -0.000426082
     11        6           0.000211559   -0.000472776    0.000109313
     12        7           0.000180600   -0.000121712    0.000481748
     13        6          -0.000517550   -0.000296884   -0.000502452
     14        7           0.000195572    0.000214066    0.000611206
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000289082    0.000073385   -0.000017166
     17        6           0.001187046   -0.000062748   -0.000875181
     18        6          -0.000608415    0.000049568   -0.000115193
     19        7          -0.000227333   -0.000373578    0.000593451
     20        6          -0.000305379    0.000696991   -0.000263443
     21        7           0.000159713   -0.000584864    0.000553138
     22        1          -0.000016611   -0.000018730    0.000022130
     23        1          -0.000045386   -0.000071075   -0.000024634
     24        1          -0.000101140   -0.000051802   -0.000036185
     25        1           0.000102101   -0.000003464    0.000043545
     26        1           0.000050714    0.000060960    0.000050995
     27        1           0.000096754   -0.000044571   -0.000075228
     28        1          -0.000028094    0.000012755   -0.000052973
     29        1          -0.000079570   -0.000007995   -0.000033838
     30        1          -0.000041220    0.000000861   -0.000014974
     31        1          -0.000002300    0.000017982   -0.000008581
     32        1          -0.000057285    0.000027542   -0.000059147
     33        1           0.000039347    0.000009180   -0.000037649
     34        1           0.000024746   -0.000003029    0.000147122
     35        1           0.000028769    0.000065827   -0.000112319
     36        1          -0.000074855   -0.000061335   -0.000059465
     37        1           0.000001774   -0.000026328    0.000028075
     38        1           0.000046756   -0.000004636    0.000000337
     39        1           0.000053043   -0.000019413   -0.000034943
     40        1           0.000042296   -0.000004641   -0.000019736
     41        1           0.000034810   -0.000004730    0.000023575
     42        1           0.000028690   -0.000019311    0.000067444
     43        1           0.000038590   -0.000016474   -0.000036903
     44        1          -0.000004846   -0.000024365    0.000001817
     45        1           0.000021477    0.000055543    0.000032028
     46        8          -0.001812944    0.000230757   -0.000571715
     47        1           0.000277948   -0.000148645    0.000649174
     48        1           0.001110446    0.000019298   -0.000107111
     49       20           0.000592271    0.000235929   -0.000039342
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001812944 RMS     0.000302455

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000950485 RMS     0.000160758
 Search for a local minimum.
 Step number  17 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15   16   17
 DE= -1.03D-04 DEPred=-6.17D-05 R= 1.67D+00
 TightC=F SS=  1.41D+00  RLast= 1.37D-01 DXNew= 3.6199D+00 4.1102D-01
 Trust test= 1.67D+00 RLast= 1.37D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00117   0.00230   0.00230   0.00231   0.00434
     Eigenvalues ---    0.00713   0.00770   0.01400   0.01407   0.01481
     Eigenvalues ---    0.01628   0.01826   0.01847   0.01882   0.01912
     Eigenvalues ---    0.01927   0.01980   0.02099   0.02257   0.02272
     Eigenvalues ---    0.02286   0.02405   0.02458   0.02702   0.02821
     Eigenvalues ---    0.03190   0.03314   0.03629   0.03980   0.04000
     Eigenvalues ---    0.04156   0.04526   0.04748   0.05259   0.05329
     Eigenvalues ---    0.05331   0.05339   0.05355   0.05399   0.05463
     Eigenvalues ---    0.05544   0.05553   0.05561   0.07339   0.08538
     Eigenvalues ---    0.09339   0.09465   0.09472   0.09554   0.10272
     Eigenvalues ---    0.11059   0.11732   0.11903   0.12799   0.12895
     Eigenvalues ---    0.12939   0.13219   0.14896   0.15751   0.15993
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16009   0.16011   0.16019   0.16022   0.16043
     Eigenvalues ---    0.16238   0.16548   0.19154   0.20793   0.21334
     Eigenvalues ---    0.22147   0.22755   0.22849   0.23165   0.23342
     Eigenvalues ---    0.23568   0.23771   0.24134   0.24739   0.24947
     Eigenvalues ---    0.25823   0.27419   0.27454   0.28045   0.31920
     Eigenvalues ---    0.32031   0.32444   0.33709   0.33719   0.33779
     Eigenvalues ---    0.33791   0.33876   0.33907   0.34022   0.34025
     Eigenvalues ---    0.34094   0.34102   0.34115   0.34210   0.34238
     Eigenvalues ---    0.34318   0.34567   0.35726   0.36145   0.36248
     Eigenvalues ---    0.36322   0.36363   0.36431   0.39216   0.39411
     Eigenvalues ---    0.40345   0.42591   0.42976   0.43038   0.45224
     Eigenvalues ---    0.45422   0.45512   0.45575   0.45611   0.47849
     Eigenvalues ---    0.49024   0.49630   0.49901   0.52663   0.53512
     Eigenvalues ---    0.54346   0.54844   0.599361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-2.16497923D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40707    0.14219   -0.50452   -0.24574    0.20099
 Iteration  1 RMS(Cart)=  0.04181202 RMS(Int)=  0.00054315
 Iteration  2 RMS(Cart)=  0.00096339 RMS(Int)=  0.00007930
 Iteration  3 RMS(Cart)=  0.00000049 RMS(Int)=  0.00007930
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39527  -0.00015  -0.00003   0.00000   0.00000  -6.39527
    Y1       -5.00425  -0.00011  -0.00002   0.00000   0.00000  -5.00425
    Z1        5.81252  -0.00005   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00030   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290   0.00004   0.00001   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00015   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00028   0.00002   0.00000   0.00000   9.87690
   Y15        0.52826  -0.00005   0.00001   0.00000   0.00000   0.52826
   Z15        4.60239  -0.00009   0.00000   0.00000   0.00000   4.60239
    R1        2.93563   0.00000   0.00067   0.00004   0.00075   2.93638
    R2        2.06946   0.00003  -0.00010   0.00011   0.00004   2.06951
    R3        2.07206  -0.00008   0.00010  -0.00003  -0.00001   2.07205
    R4        2.07401  -0.00007  -0.00004  -0.00017  -0.00019   2.07382
    R5        2.83989   0.00011  -0.00054   0.00027  -0.00027   2.83963
    R6        2.07060  -0.00010   0.00006  -0.00018  -0.00013   2.07048
    R7        2.07611  -0.00007  -0.00034  -0.00003  -0.00037   2.07575
    R8        2.61873   0.00027  -0.00088   0.00083  -0.00011   2.61862
    R9        2.64880  -0.00019  -0.00010  -0.00036  -0.00042   2.64838
   R10        2.66886  -0.00012  -0.00003   0.00018   0.00012   2.66898
   R11        2.03994  -0.00006   0.00030  -0.00024   0.00006   2.04000
   R12        2.58299   0.00019  -0.00005   0.00016   0.00016   2.58315
   R13        1.91698  -0.00005   0.00014  -0.00005   0.00009   1.91707
   R14        2.55128  -0.00030   0.00044  -0.00032   0.00011   2.55139
   R15        2.03935  -0.00007   0.00010  -0.00017  -0.00007   2.03928
   R16        4.60760  -0.00010  -0.00473   0.00056  -0.00421   4.60339
   R17        2.93359   0.00013  -0.00043   0.00027  -0.00017   2.93342
   R18        2.07183  -0.00002   0.00003   0.00003  -0.00002   2.07181
   R19        2.06976   0.00000  -0.00006   0.00000  -0.00003   2.06973
   R20        2.07342  -0.00003   0.00000  -0.00012  -0.00006   2.07336
   R21        2.84221   0.00003  -0.00028   0.00031   0.00000   2.84220
   R22        2.07096  -0.00004   0.00008  -0.00006   0.00002   2.07098
   R23        2.07619  -0.00007   0.00003  -0.00007  -0.00004   2.07615
   R24        2.61755   0.00032  -0.00165   0.00120  -0.00056   2.61699
   R25        2.64941  -0.00025   0.00086  -0.00079   0.00010   2.64951
   R26        2.67149  -0.00010  -0.00037   0.00002  -0.00041   2.67108
   R27        2.03865  -0.00010   0.00099  -0.00064   0.00035   2.03900
   R28        2.58410   0.00000   0.00080  -0.00024   0.00062   2.58472
   R29        1.91733  -0.00007   0.00021  -0.00012   0.00008   1.91742
   R30        2.55157  -0.00040   0.00087  -0.00054   0.00033   2.55190
   R31        2.03916  -0.00002   0.00004  -0.00001   0.00004   2.03919
   R32        4.61234  -0.00005  -0.00296   0.00155  -0.00149   4.61086
   R33        2.91557   0.00009   0.00015   0.00022   0.00038   2.91595
   R34        2.07337  -0.00003   0.00002  -0.00002  -0.00002   2.07335
   R35        2.07332  -0.00003  -0.00002  -0.00004  -0.00007   2.07325
   R36        2.06829   0.00002  -0.00006   0.00003  -0.00002   2.06827
   R37        2.84595  -0.00016   0.00006  -0.00016  -0.00010   2.84585
   R38        2.07797   0.00002  -0.00011  -0.00001  -0.00011   2.07786
   R39        2.07816  -0.00001  -0.00005  -0.00003  -0.00008   2.07808
   R40        2.61767   0.00046  -0.00171   0.00074  -0.00096   2.61671
   R41        2.65226  -0.00052   0.00203  -0.00070   0.00133   2.65359
   R42        2.67633  -0.00045   0.00113  -0.00061   0.00052   2.67684
   R43        2.03943  -0.00006   0.00009  -0.00011  -0.00002   2.03942
   R44        2.58258   0.00016  -0.00087   0.00022  -0.00065   2.58192
   R45        1.91748   0.00000   0.00004  -0.00002   0.00002   1.91751
   R46        2.54960  -0.00017   0.00116  -0.00043   0.00073   2.55033
   R47        2.03914  -0.00004   0.00023  -0.00012   0.00011   2.03925
   R48        4.60547  -0.00008   0.00262   0.00158   0.00420   4.60968
   R49        1.84974  -0.00030   0.00144  -0.00046   0.00097   1.85071
   R50        1.85240  -0.00075   0.00067  -0.00142  -0.00075   1.85165
   R51        4.51608   0.00014  -0.01089   0.00049  -0.01040   4.50568
    A1        1.91752   0.00000   0.00071   0.00007   0.00075   1.91827
    A2        1.94029  -0.00001  -0.00053  -0.00007  -0.00058   1.93971
    A3        1.95217  -0.00003   0.00004  -0.00056  -0.00055   1.95162
    A4        1.88634   0.00000  -0.00025   0.00002  -0.00020   1.88613
    A5        1.87803  -0.00002   0.00001   0.00014   0.00012   1.87815
    A6        1.88718   0.00006   0.00001   0.00044   0.00049   1.88767
    A7        1.96820   0.00008  -0.00347   0.00046  -0.00305   1.96516
    A8        1.91010   0.00000   0.00058  -0.00011   0.00045   1.91055
    A9        1.91322  -0.00007   0.00087  -0.00048   0.00045   1.91367
   A10        1.89294  -0.00005   0.00149  -0.00028   0.00121   1.89416
   A11        1.92004  -0.00001   0.00122  -0.00020   0.00103   1.92107
   A12        1.85582   0.00004  -0.00053   0.00062   0.00009   1.85591
   A13        2.30407   0.00016  -0.00159   0.00074  -0.00095   2.30312
   A14        2.15302  -0.00009   0.00132  -0.00072   0.00069   2.15371
   A15        1.82507  -0.00008   0.00022  -0.00013   0.00009   1.82516
   A16        1.92410   0.00001  -0.00002  -0.00006  -0.00006   1.92403
   A17        2.21990   0.00009   0.00041   0.00025   0.00063   2.22052
   A18        2.13888  -0.00010  -0.00019  -0.00031  -0.00053   2.13835
   A19        1.90783  -0.00002   0.00013   0.00006   0.00019   1.90802
   A20        2.18373  -0.00001  -0.00009  -0.00010  -0.00019   2.18354
   A21        2.19159   0.00002  -0.00003   0.00003   0.00000   2.19159
   A22        1.92198   0.00006  -0.00049   0.00027  -0.00025   1.92173
   A23        2.15830  -0.00003   0.00059  -0.00026   0.00035   2.15865
   A24        2.20290  -0.00003  -0.00010  -0.00002  -0.00010   2.20279
   A25        1.84575   0.00003   0.00014  -0.00010   0.00006   1.84581
   A26        2.18575  -0.00015  -0.00204  -0.00266  -0.00491   2.18084
   A27        2.24276   0.00013   0.00194   0.00235   0.00447   2.24723
   A28        1.93953   0.00000  -0.00005   0.00011   0.00011   1.93965
   A29        1.91728   0.00000   0.00037  -0.00008   0.00027   1.91756
   A30        1.95176  -0.00009  -0.00012  -0.00049  -0.00064   1.95112
   A31        1.88685   0.00001  -0.00006   0.00000  -0.00003   1.88682
   A32        1.88694   0.00007  -0.00049   0.00043  -0.00005   1.88689
   A33        1.87924   0.00002   0.00036   0.00005   0.00035   1.87959
   A34        1.97859  -0.00036  -0.00007  -0.00046  -0.00061   1.97798
   A35        1.90609   0.00016   0.00021   0.00023   0.00042   1.90651
   A36        1.91340  -0.00002   0.00042  -0.00054  -0.00004   1.91336
   A37        1.89076   0.00007   0.00069  -0.00037   0.00034   1.89110
   A38        1.91593   0.00021  -0.00081   0.00095   0.00016   1.91608
   A39        1.85483  -0.00003  -0.00046   0.00024  -0.00023   1.85460
   A40        2.29912   0.00013  -0.00238   0.00046  -0.00205   2.29707
   A41        2.15907  -0.00007   0.00236  -0.00045   0.00205   2.16112
   A42        1.82465  -0.00006   0.00012  -0.00012   0.00001   1.82466
   A43        1.92503  -0.00011   0.00064  -0.00033   0.00033   1.92536
   A44        2.22156   0.00010   0.00122   0.00005   0.00124   2.22280
   A45        2.13640   0.00001  -0.00172   0.00030  -0.00146   2.13494
   A46        1.90836   0.00002  -0.00017   0.00016  -0.00003   1.90833
   A47        2.18426  -0.00003   0.00010  -0.00021  -0.00012   2.18414
   A48        2.19057   0.00001   0.00013   0.00003   0.00015   2.19072
   A49        1.92194   0.00008  -0.00068   0.00033  -0.00040   1.92153
   A50        2.15644  -0.00002   0.00001  -0.00021  -0.00017   2.15627
   A51        2.20479  -0.00005   0.00068  -0.00012   0.00058   2.20537
   A52        1.84480   0.00008   0.00010  -0.00003   0.00010   1.84490
   A53        2.11262  -0.00001   0.00062   0.00087   0.00122   2.11384
   A54        2.32139  -0.00006  -0.00056  -0.00068  -0.00100   2.32038
   A55        1.94543   0.00001  -0.00024   0.00017  -0.00006   1.94536
   A56        1.94579  -0.00005  -0.00011  -0.00024  -0.00036   1.94543
   A57        1.91815  -0.00006   0.00070  -0.00027   0.00042   1.91857
   A58        1.89731   0.00005  -0.00051   0.00045  -0.00005   1.89727
   A59        1.87656   0.00002   0.00001  -0.00012  -0.00011   1.87646
   A60        1.87805   0.00004   0.00014   0.00003   0.00016   1.87821
   A61        1.97371  -0.00021  -0.00076  -0.00035  -0.00110   1.97260
   A62        1.90897   0.00004   0.00033  -0.00031   0.00004   1.90901
   A63        1.90847   0.00003   0.00023   0.00010   0.00031   1.90879
   A64        1.90631   0.00008   0.00019  -0.00007   0.00012   1.90643
   A65        1.90575   0.00012  -0.00034   0.00068   0.00033   1.90608
   A66        1.85699  -0.00004   0.00042  -0.00003   0.00039   1.85738
   A67        2.31351  -0.00068   0.00147  -0.00119   0.00029   2.31380
   A68        2.14509   0.00066  -0.00125   0.00120  -0.00006   2.14503
   A69        1.82458   0.00002  -0.00023   0.00001  -0.00022   1.82436
   A70        1.92353  -0.00006   0.00074  -0.00008   0.00066   1.92419
   A71        2.22227   0.00003   0.00036  -0.00002   0.00034   2.22260
   A72        2.13736   0.00004  -0.00110   0.00010  -0.00100   2.13636
   A73        1.90863  -0.00005   0.00000  -0.00015  -0.00016   1.90847
   A74        2.18390   0.00003  -0.00068  -0.00003  -0.00071   2.18319
   A75        2.19066   0.00002   0.00068   0.00019   0.00087   2.19153
   A76        1.92288   0.00005   0.00018   0.00024   0.00041   1.92329
   A77        2.15433  -0.00004   0.00031  -0.00013   0.00017   2.15451
   A78        2.20596  -0.00001  -0.00049  -0.00009  -0.00058   2.20538
   A79        1.84515   0.00005  -0.00070   0.00002  -0.00069   1.84446
   A80        2.05830   0.00028   0.00341  -0.00040   0.00301   2.06131
   A81        2.37971  -0.00033  -0.00268   0.00039  -0.00231   2.37740
   A82        1.89271   0.00026  -0.00368   0.00116  -0.00195   1.89076
   A83        2.26016  -0.00095  -0.01078  -0.00951  -0.01972   2.24045
   A84        2.12817   0.00071   0.01278   0.00834   0.02170   2.14987
   A85        1.82474  -0.00017   0.00318   0.00087   0.00377   1.82851
   A86        1.87225  -0.00002   0.00035  -0.00334  -0.00299   1.86926
   A87        1.99414  -0.00002   0.00355   0.00009   0.00367   1.99780
   A88        1.94988   0.00036   0.00884   0.00326   0.01205   1.96193
   A89        1.81436  -0.00003  -0.00284   0.00027  -0.00231   1.81205
   A90        2.00128  -0.00011  -0.01129  -0.00063  -0.01196   1.98932
    D1        3.13157   0.00000   0.00277  -0.00174   0.00105   3.13262
    D2        1.02294   0.00001   0.00277  -0.00161   0.00121   1.02415
    D3       -1.00610   0.00000   0.00257  -0.00203   0.00058  -1.00551
    D4        1.04434   0.00001   0.00296  -0.00176   0.00119   1.04553
    D5       -1.06428   0.00002   0.00295  -0.00163   0.00134  -1.06294
    D6       -3.09332   0.00001   0.00275  -0.00204   0.00072  -3.09260
    D7       -1.06720  -0.00004   0.00329  -0.00188   0.00134  -1.06586
    D8        3.10736  -0.00003   0.00328  -0.00175   0.00150   3.10886
    D9        1.07832  -0.00004   0.00308  -0.00217   0.00087   1.07919
   D10       -1.79513   0.00000   0.01571   0.01009   0.02588  -1.76925
   D11        1.28989  -0.00005   0.01398   0.00734   0.02138   1.31127
   D12        0.32326   0.00001   0.01524   0.01006   0.02532   0.34858
   D13       -2.87490  -0.00003   0.01351   0.00731   0.02082  -2.85408
   D14        2.34635   0.00003   0.01612   0.01054   0.02668   2.37303
   D15       -0.85182  -0.00001   0.01439   0.00778   0.02219  -0.82963
   D16        3.08488   0.00005  -0.00198   0.00054  -0.00147   3.08341
   D17       -0.08350  -0.00005   0.00457  -0.00447   0.00011  -0.08339
   D18       -0.00790   0.00009  -0.00052   0.00294   0.00239  -0.00551
   D19        3.10691  -0.00001   0.00602  -0.00207   0.00397   3.11088
   D20       -3.09437  -0.00008   0.00047   0.00137   0.00187  -3.09250
   D21        0.05566   0.00002  -0.00089   0.00283   0.00197   0.05762
   D22        0.00380  -0.00010  -0.00092  -0.00071  -0.00162   0.00218
   D23       -3.12935  -0.00001  -0.00228   0.00075  -0.00153  -3.13088
   D24        0.00910  -0.00005   0.00177  -0.00409  -0.00228   0.00682
   D25       -2.99930  -0.00009   0.00117  -0.00128  -0.00003  -2.99933
   D26       -3.10718   0.00005  -0.00443   0.00064  -0.00380  -3.11097
   D27        0.16761   0.00000  -0.00503   0.00345  -0.00154   0.16607
   D28        0.00181   0.00008   0.00211  -0.00187   0.00026   0.00207
   D29       -3.13772   0.00008   0.00063   0.00211   0.00272  -3.13500
   D30        3.13492  -0.00002   0.00347  -0.00334   0.00016   3.13508
   D31       -0.00462  -0.00002   0.00200   0.00063   0.00262  -0.00199
   D32       -0.00655  -0.00002  -0.00234   0.00358   0.00121  -0.00534
   D33        2.99600   0.00000  -0.00221   0.00012  -0.00215   2.99385
   D34        3.13293  -0.00002  -0.00082  -0.00052  -0.00133   3.13159
   D35       -0.14772   0.00000  -0.00068  -0.00398  -0.00469  -0.15241
   D36        0.75757   0.00006  -0.01896   0.00750  -0.01145   0.74612
   D37        2.83027   0.00037  -0.00723   0.01011   0.00286   2.83312
   D38       -1.21410   0.00020  -0.01930   0.00661  -0.01270  -1.22681
   D39       -2.21997   0.00002  -0.01939   0.01128  -0.00807  -2.22804
   D40       -0.14728   0.00034  -0.00767   0.01389   0.00624  -0.14104
   D41        2.09154   0.00017  -0.01974   0.01039  -0.00932   2.08222
   D42       -1.04167   0.00001  -0.00375   0.00081  -0.00290  -1.04457
   D43        1.06823  -0.00003  -0.00276   0.00020  -0.00258   1.06565
   D44        3.09390   0.00001  -0.00296   0.00031  -0.00265   3.09126
   D45       -3.12890   0.00000  -0.00388   0.00080  -0.00311  -3.13201
   D46       -1.01901  -0.00004  -0.00290   0.00019  -0.00279  -1.02179
   D47        1.00667   0.00000  -0.00309   0.00030  -0.00285   1.00381
   D48        1.06876   0.00004  -0.00450   0.00110  -0.00332   1.06544
   D49       -3.10453  -0.00001  -0.00351   0.00049  -0.00300  -3.10753
   D50       -1.07886   0.00003  -0.00371   0.00060  -0.00307  -1.08193
   D51        1.70136  -0.00002  -0.01186  -0.01176  -0.02372   1.67765
   D52       -1.40752   0.00011  -0.01719  -0.00637  -0.02364  -1.43116
   D53       -0.41716  -0.00003  -0.01257  -0.01150  -0.02409  -0.44125
   D54        2.75714   0.00010  -0.01790  -0.00610  -0.02401   2.73313
   D55       -2.43560  -0.00014  -0.01197  -0.01209  -0.02408  -2.45968
   D56        0.73870  -0.00001  -0.01730  -0.00669  -0.02401   0.71470
   D57       -3.11244   0.00008  -0.00450   0.00145  -0.00299  -3.11543
   D58        0.00797   0.00010   0.00146   0.00287   0.00436   0.01233
   D59        0.00104  -0.00004   0.00016  -0.00320  -0.00301  -0.00197
   D60        3.12146  -0.00001   0.00611  -0.00178   0.00433   3.12579
   D61        3.11428   0.00001   0.00365  -0.00013   0.00354   3.11782
   D62       -0.03055  -0.00010   0.00955  -0.00366   0.00590  -0.02465
   D63       -0.00209   0.00011  -0.00036   0.00402   0.00364   0.00155
   D64        3.13625  -0.00001   0.00554   0.00049   0.00601  -3.14092
   D65        0.00038  -0.00004   0.00010   0.00123   0.00130   0.00168
   D66        3.05391   0.00005   0.00166   0.00281   0.00443   3.05833
   D67       -3.12126  -0.00007  -0.00556  -0.00010  -0.00565  -3.12690
   D68       -0.06773   0.00003  -0.00401   0.00148  -0.00252  -0.07025
   D69        0.00246  -0.00014   0.00045  -0.00346  -0.00302  -0.00056
   D70        3.13845  -0.00006   0.00160  -0.00242  -0.00080   3.13766
   D71       -3.13587  -0.00003  -0.00547   0.00009  -0.00540  -3.14127
   D72        0.00012   0.00005  -0.00432   0.00113  -0.00317  -0.00306
   D73       -0.00172   0.00011  -0.00034   0.00137   0.00106  -0.00066
   D74       -3.04009  -0.00001  -0.00225  -0.00060  -0.00278  -3.04286
   D75       -3.13752   0.00003  -0.00152   0.00029  -0.00124  -3.13876
   D76        0.10730  -0.00009  -0.00344  -0.00168  -0.00508   0.10222
   D77       -0.19199   0.00010   0.04234   0.00842   0.05083  -0.14116
   D78       -2.21125   0.00005   0.03607   0.01030   0.04633  -2.16492
   D79        1.90452   0.00000   0.04654   0.00903   0.05557   1.96008
   D80        2.83356   0.00024   0.04446   0.01058   0.05507   2.88863
   D81        0.81430   0.00019   0.03819   0.01246   0.05057   0.86486
   D82       -1.35312   0.00014   0.04865   0.01119   0.05981  -1.29332
   D83       -1.06287  -0.00003   0.00002  -0.00088  -0.00085  -1.06373
   D84        3.09174  -0.00001   0.00005  -0.00033  -0.00029   3.09146
   D85        1.06463   0.00000  -0.00077  -0.00017  -0.00095   1.06367
   D86        1.06082   0.00000  -0.00087  -0.00036  -0.00121   1.05961
   D87       -1.06775   0.00002  -0.00085   0.00019  -0.00065  -1.06839
   D88       -3.09487   0.00003  -0.00167   0.00035  -0.00131  -3.09618
   D89       -3.14158  -0.00002  -0.00030  -0.00065  -0.00096   3.14065
   D90        1.01304   0.00000  -0.00028  -0.00010  -0.00039   1.01265
   D91       -1.01408   0.00001  -0.00110   0.00005  -0.00105  -1.01513
   D92        0.04984  -0.00002   0.00500   0.00243   0.00741   0.05725
   D93       -3.09638   0.00005   0.00230   0.00804   0.01031  -3.08606
   D94        2.17990  -0.00006   0.00505   0.00175   0.00680   2.18670
   D95       -0.96631   0.00001   0.00235   0.00736   0.00970  -0.95661
   D96       -2.07919   0.00000   0.00547   0.00205   0.00752  -2.07167
   D97        1.05778   0.00007   0.00278   0.00766   0.01042   1.06820
   D98        3.13915   0.00004  -0.00064   0.00112   0.00045   3.13961
   D99        0.00641  -0.00001  -0.00116   0.00132   0.00015   0.00657
   D100       0.00157  -0.00003   0.00170  -0.00375  -0.00206  -0.00049
   D101      -3.13117  -0.00007   0.00117  -0.00355  -0.00236  -3.13353
   D102       3.14119   0.00010   0.00096   0.00313   0.00410  -3.13789
   D103       0.00168  -0.00003   0.00237  -0.00179   0.00058   0.00226
   D104      -0.00393   0.00015  -0.00109   0.00740   0.00631   0.00239
   D105       3.13975   0.00002   0.00032   0.00247   0.00279  -3.14064
   D106       0.00133  -0.00010  -0.00168  -0.00122  -0.00290  -0.00156
   D107       3.13669  -0.00005   0.00067  -0.00091  -0.00020   3.13649
   D108       3.13458  -0.00006  -0.00119  -0.00141  -0.00261   3.13198
   D109      -0.01324  -0.00001   0.00117  -0.00109   0.00009  -0.01315
   D110       0.00501  -0.00022   0.00008  -0.00861  -0.00854  -0.00353
   D111      -3.14075  -0.00008   0.00125  -0.00352  -0.00227   3.14016
   D112      -3.13868  -0.00009  -0.00134  -0.00367  -0.00500   3.13950
   D113      -0.00126   0.00004  -0.00016   0.00143   0.00127   0.00001
   D114      -0.00384   0.00020   0.00096   0.00597   0.00693   0.00308
   D115      -3.13746   0.00013  -0.00210   0.00557   0.00346  -3.13400
   D116      -3.14111   0.00005  -0.00026   0.00069   0.00043  -3.14069
   D117       0.00845  -0.00001  -0.00332   0.00029  -0.00304   0.00541
   D118      -1.10416   0.00003  -0.00335   0.00407   0.00080  -1.10336
   D119       0.88586   0.00000   0.00508   0.00488   0.00987   0.89572
   D120       2.94434   0.00015   0.00017   0.00718   0.00725   2.95160
   D121       2.02874   0.00011  -0.00004   0.00451   0.00457   2.03332
   D122      -2.26442   0.00008   0.00839   0.00532   0.01364  -2.25079
   D123      -0.20594   0.00023   0.00348   0.00762   0.01102  -0.19491
   D124      -1.41119  -0.00001   0.01933   0.00952   0.02874  -1.38245
   D125       2.89416   0.00022   0.01551   0.00828   0.02392   2.91808
   D126       0.76036  -0.00015   0.01311   0.00439   0.01751   0.77788
   D127       1.65160   0.00038   0.02005   0.00948   0.02940   1.68100
   D128      -0.32625   0.00060   0.01623   0.00823   0.02458  -0.30166
   D129      -2.46004   0.00024   0.01384   0.00435   0.01817  -2.44186
         Item               Value     Threshold  Converged?
 Maximum Force            0.000950     0.000450     NO 
 RMS     Force            0.000161     0.000300     YES
 Maximum Displacement     0.252119     0.001800     NO 
 RMS     Displacement     0.041952     0.001200     NO 
 Predicted change in Energy=-7.040772D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384231   -2.648136    3.075851
      2          6           0       -3.364089   -3.177734    1.615160
      3          6           0       -2.113542   -2.790096    0.877684
      4          6           0       -1.858380   -1.798843   -0.056397
      5          7           0       -0.869845   -3.398453    1.094986
      6          6           0        0.075098   -2.785117    0.320750
      7          7           0       -0.488538   -1.792505   -0.400294
      8          6           0       -2.046020    4.208495    2.700645
      9          6           0       -2.638554    3.942716    1.290719
     10          6           0       -1.641130    3.364689    0.324730
     11          6           0       -1.376798    2.058772   -0.052801
     12          7           0       -0.709468    4.132703   -0.387968
     13          6           0        0.067224    3.307082   -1.153420
     14          7           0       -0.309198    2.022060   -0.978431
     15          6           0        5.226629    0.279543    2.435482
     16          6           0        5.868810   -0.048238    1.071230
     17          6           0        4.858169   -0.193383   -0.035770
     18          6           0        3.483329   -0.033370   -0.075939
     19          7           0        5.209240   -0.554323   -1.346611
     20          6           0        4.084063   -0.599678   -2.120356
     21          7           0        2.997961   -0.289176   -1.381896
     22          1           0       -4.315745   -2.947011    3.568071
     23          1           0       -3.322574   -1.553665    3.100500
     24          1           0       -2.552168   -3.050914    3.667267
     25          1           0       -4.227187   -2.779327    1.070385
     26          1           0       -3.477319   -4.270318    1.616891
     27          1           0       -2.572002   -1.123206   -0.503187
     28          1           0       -0.703113   -4.177184    1.723422
     29          1           0        1.114498   -3.074742    0.303270
     30          1           0       -1.669878    3.282978    3.152230
     31          1           0       -2.819969    4.618159    3.358491
     32          1           0       -1.221025    4.930984    2.666166
     33          1           0       -3.478891    3.244679    1.377966
     34          1           0       -3.053815    4.874683    0.883251
     35          1           0       -1.874204    1.164721    0.289957
     36          1           0       -0.627677    5.142977   -0.341318
     37          1           0        0.857656    3.660088   -1.797663
     38          1           0        4.679108    1.229793    2.403471
     39          1           0        4.538360   -0.512480    2.755882
     40          1           0        6.003565    0.372707    3.200712
     41          1           0        6.449761   -0.977986    1.155430
     42          1           0        6.585038    0.742885    0.805858
     43          1           0        2.833303    0.251071    0.737240
     44          1           0        6.152799   -0.748822   -1.665175
     45          1           0        4.093408   -0.852983   -3.169286
     46          8           0       -0.015449   -0.152981   -4.076993
     47          1           0        0.308112   -0.755227   -4.778234
     48          1           0       -0.711563    0.420353   -4.460162
     49         20           0        0.597798   -0.098923   -1.773537
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553866   0.000000
     3  C    2.542979   1.502665   0.000000
     4  C    3.586154   2.638674   1.385712   0.000000
     5  N    3.287696   2.557450   1.401464   2.204912   0.000000
     6  C    4.424512   3.695626   2.258394   2.203024   1.366945
     7  N    4.604425   3.774878   2.295441   1.412364   2.227179
     8  C    6.996069   7.581027   7.232429   6.612458   7.863027
     9  C    6.868920   7.164668   6.765870   5.948857   7.553768
    10  C    6.838211   6.887459   6.197605   5.182134   6.850421
    11  C    5.997769   5.844007   4.992005   3.887561   5.599618
    12  N    8.070451   8.031315   7.176241   6.050882   7.677446
    13  C    8.078608   7.841670   6.786509   5.566138   7.134258
    14  N    6.906791   6.564825   5.464217   4.224857   5.830553
    15  C    9.117471   9.296565   8.107251   7.792721   7.245107
    16  C    9.818185   9.764017   8.442344   8.002851   7.525555
    17  C    9.145773   8.901542   7.495470   6.905792   6.660422
    18  C    7.995885   7.722304   6.311410   5.625934   5.625387
    19  N    9.888882   9.442264   7.973036   7.291416   7.141831
    20  C    9.325887   8.722122   7.224713   6.403949   6.535501
    21  N    8.134407   7.602749   6.122725   5.255482   5.546393
    22  H    1.095137   2.184661   3.480302   4.526997   4.265464
    23  H    1.096483   2.201263   2.816280   3.488549   3.666226
    24  H    1.097420   2.210530   2.835876   3.989323   3.093158
    25  H    2.179377   1.095649   2.122439   2.800398   3.414040
    26  H    2.183737   1.098438   2.144149   3.395444   2.798474
    27  H    3.974248   3.055467   2.212581   1.079520   3.260099
    28  H    3.369785   2.844542   2.151417   3.187303   1.014472
    29  H    5.301676   4.667912   3.291081   3.255040   2.160838
    30  H    6.174379   6.853739   6.500202   6.012964   7.036607
    31  H    7.293650   8.006948   7.844469   7.332396   8.555262
    32  H    7.892424   8.452729   7.975608   7.287602   8.483599
    33  H    6.133274   6.427817   6.207493   5.488221   7.142717
    34  H    7.842798   8.091562   7.722239   6.844556   8.559167
    35  H    4.957748   4.778371   4.005406   2.983777   4.741241
    36  H    8.942991   8.974964   8.162562   7.055826   8.664736
    37  H    9.029864   8.730768   7.588832   6.341041   7.821425
    38  H    8.972618   9.205473   8.039130   7.613300   7.343274
    39  H    8.211630   8.417453   7.277565   7.105064   6.351070
    40  H    9.862647  10.142610   9.015941   8.782629   8.117850
    41  H   10.157993  10.067864   8.757342   8.436086   7.709666
    42  H   10.772104  10.724335   9.388951   8.859751   8.532852
    43  H    7.247913   7.136884   5.808588   5.181110   5.211556
    44  H   10.818488  10.355258   8.886243   8.238307   7.997285
    45  H    9.906534   9.160221   7.658760   6.782958   7.021204
    46  O    8.290819   7.263823   5.992095   4.719158   6.165424
    47  H    8.882746   7.760741   6.480317   5.298922   6.547438
    48  H    8.564478   7.542656   6.384758   5.062921   6.742997
    49  Ca   6.772859   6.054659   4.650027   3.445448   4.611865
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350137   0.000000
     8  C    7.685939   6.932069   0.000000
     9  C    7.319049   6.354121   1.552297   0.000000
    10  C    6.384792   5.333927   2.553609   1.504030   0.000000
    11  C    5.070582   3.967631   3.556773   2.635587   1.384854
    12  N    6.998146   5.929338   3.366251   2.564266   1.402062
    13  C    6.268024   5.184772   4.486888   3.701227   2.259805
    14  N    4.994447   3.862294   4.618728   3.776753   2.296720
    15  C    6.356296   6.708066   8.270333   8.751595   7.819176
    16  C    6.451420   6.754534   9.133418   9.399529   8.282785
    17  C    5.451785   5.592616   8.633211   8.664165   7.418270
    18  C    4.398353   4.356087   7.501769   7.426605   6.161771
    19  N    5.840886   5.907055   9.576196   9.421611   8.067193
    20  C    5.177542   5.028930   9.161796   8.801270   7.380547
    21  N    4.203790   3.921635   7.895437   7.538042   6.146906
    22  H    5.463590   5.632790   7.556808   7.447660   7.583560
    23  H    4.559349   4.510473   5.915401   5.826954   5.892568
    24  H    4.262905   4.731513   7.340952   7.386901   7.291262
    25  H    4.367109   4.136932   7.499660   6.910728   6.707654
    26  H    4.062693   4.375089   8.666800   8.262194   7.958304
    27  H    3.232331   2.190747   6.242454   5.374578   4.657593
    28  H    2.123900   3.200454   8.548567   8.358585   7.727617
    29  H    1.079139   2.169991   8.293481   8.019051   7.004300
    30  H    6.919827   6.306863   1.096355   2.199730   2.828827
    31  H    8.509864   7.788495   1.095254   2.182846   3.487772
    32  H    8.168177   7.425969   1.097176   2.208601   2.848173
    33  H    7.078629   6.121899   2.175210   1.095916   2.121573
    34  H    8.293313   7.258066   2.182287   1.098651   2.141893
    35  H    4.404764   3.337919   3.886580   3.050084   2.212553
    36  H    7.986670   6.937129   3.484034   2.854435   2.152444
    37  H    6.829403   5.787543   5.382088   4.673486   3.291770
    38  H    6.454001   6.610594   7.361273   7.883296   6.987443
    39  H    5.569152   6.072036   8.102144   8.573423   7.689541
    40  H    7.308403   7.733227   8.930798   9.543545   8.698539
    41  H    6.678229   7.157075  10.073012  10.335815   9.220163
    42  H    7.420340   7.610420   9.491883   9.774900   8.647265
    43  H    4.123056   4.062612   6.582094   6.623881   5.466747
    44  H    6.710353   6.840801  10.528819  10.394024   9.034712
    45  H    5.662182   5.435462   9.887732   9.392002   7.929807
    46  O    5.126059   4.053390   8.311563   7.243463   5.864470
    47  H    5.493122   4.569131   9.279769   8.221053   6.842039
    48  H    5.809561   4.629148   8.210235   7.013770   5.694594
    49  Ca   3.445996   2.436010   6.749958   6.016517   4.627324
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204281   0.000000
    13  C    2.203370   1.367777   0.000000
    14  N    1.413474   2.227930   1.350406   0.000000
    15  C    7.277530   7.619445   6.976078   6.733241   0.000000
    16  C    7.629008   7.929897   7.061561   6.830448   1.543056
    17  C    6.629276   7.059578   6.037844   5.700744   2.542933
    18  C    5.291354   5.918874   4.897893   4.407101   3.073149
    19  N    7.202646   7.610408   6.433359   6.101350   3.872966
    20  C    6.415850   6.955180   5.686188   5.241969   4.778508
    21  N    5.139831   5.855418   4.644835   4.054860   4.456768
    22  H    6.841490   8.875687   8.978673   7.836757  10.136583
    23  H    5.174848   7.164671   7.294754   6.205153   8.768795
    24  H    6.428786   8.452504   8.397878   7.235226   8.550960
    25  H    5.726558   7.891597   7.773780   6.526990  10.029696
    26  H    6.874405   9.071451   8.812230   7.507777   9.855457
    27  H    3.428753   5.577355   5.197670   3.903696   8.451161
    28  H    6.518893   8.573927   8.055053   6.773906   7.451931
    29  H    5.717194   7.466721   6.629209   5.444911   5.719019
    30  H    3.443370   3.765292   4.642922   4.528104   7.556199
    31  H    4.502234   4.327336   5.514720   5.643810   9.188213
    32  H    3.958111   3.197917   4.345788   4.751457   7.953700
    33  H    2.805756   3.402472   4.357377   4.134532   9.257237
    34  H    3.408509   2.768121   4.043053   4.374499   9.596378
    35  H    1.078992   3.259618   3.231438   2.189311   7.470518
    36  H    3.186965   1.014653   2.124360   3.201166   8.101636
    37  H    3.256001   2.160204   1.079095   2.171595   6.959564
    38  H    6.587448   6.727241   6.183533   6.078498   1.097168
    39  H    7.034851   7.681225   7.061356   6.623277   1.097119
    40  H    8.240018   8.490053   7.925223   7.748327   1.094480
    41  H    8.481552   8.930608   8.026791   7.696568   2.171627
    42  H    8.115398   8.131783   7.272949   7.235362   2.171552
    43  H    4.649397   5.374419   4.534864   3.994401   2.934765
    44  H    8.196167   8.517702   7.331199   7.064475   4.327900
    45  H    6.936422   7.460590   6.130255   5.696373   5.829257
    46  O    4.789494   5.697162   4.530580   3.797128   8.371307
    47  H    5.752151   6.648441   5.449740   4.746884   8.792056
    48  H    4.748872   5.510382   4.458056   3.853546   9.101201
    49  Ca   3.393465   4.640625   3.502417   2.439960   6.267786
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505958   0.000000
    18  C    2.647024   1.384703   0.000000
    19  N    2.556777   1.404220   2.205622   0.000000
    20  C    3.698057   2.260490   2.204819   1.366295   0.000000
    21  N    3.783868   2.298175   1.416525   2.227399   1.349575
    22  H   10.879442  10.233809   9.088106  10.982004  10.412730
    23  H    9.532355   8.866291   7.662988   9.673021   9.111844
    24  H    9.309583   8.763051   7.716502   9.571385   9.140279
    25  H   10.458872   9.510751   8.264768   9.991930   9.165619
    26  H   10.270046   9.425129   8.322742   9.901883   9.198648
    27  H    8.653419   7.502700   6.167441   7.847467   6.869682
    28  H    7.788691   7.063518   6.159155   7.583281   7.105648
    29  H    5.687967   4.736270   3.873643   5.083457   4.562699
    30  H    8.500552   8.053809   6.926383   9.071203   8.716824
    31  H   10.124312   9.676040   8.553572  10.647101  10.242521
    32  H    8.809213   8.397392   7.368507   9.356243   9.035649
    33  H    9.915488   9.128280   7.831472   9.866071   9.176906
    34  H   10.192337   9.440836   8.230630  10.135308   9.483648
    35  H    7.876289   6.875710   5.502042   7.470519   6.665107
    36  H    8.434949   7.659283   6.615540   8.218239   7.638295
    37  H    6.862500   5.827316   4.847693   6.074619   5.353451
    38  H    2.196274   2.829733   3.028686   4.186553   4.915897
    39  H    2.196285   2.827971   3.059714   4.157196   4.898130
    40  H    2.174867   3.479541   4.153664   4.708342   5.739667
    41  H    1.099556   2.137223   3.347878   2.824640   4.058376
    42  H    1.099674   2.137057   3.316736   2.865082   4.076773
    43  H    3.068459   2.212503   1.079213   3.261315   3.233269
    44  H    2.838905   2.153959   3.188042   1.014700   2.123465
    45  H    4.667081   3.292242   3.257723   2.157875   1.079123
    46  O    7.819186   6.331293   5.316407   5.908759   4.564424
    47  H    8.101693   6.596185   5.719673   5.986439   4.620207
    48  H    8.609134   7.139597   6.084768   6.760186   5.432604
    49  Ca   5.989894   4.602121   3.348496   4.653499   3.539079
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.222611   0.000000
    23  H    7.851113   1.773816   0.000000
    24  H    7.995323   1.769418   1.776655   0.000000
    25  H    8.026038   2.504875   2.538098   3.102136   0.000000
    26  H    8.171381   2.502240   3.099233   2.558690   1.756139
    27  H    5.700195   4.789786   3.706105   4.594469   2.821081
    28  H    6.201415   4.238770   3.954842   2.909644   3.847020
    29  H    3.761196   6.337412   5.461298   4.976092   5.404566
    30  H    7.423429   6.781320   5.111477   6.415753   6.901120
    31  H    8.966689   7.714471   6.197628   7.679957   7.870101
    32  H    7.838157   8.511964   6.830507   8.153823   8.428073
    33  H    7.877472   6.620718   5.100556   6.762707   6.078092
    34  H    8.271657   8.365382   6.805298   8.415312   7.745688
    35  H    5.352279   5.797714   4.169718   5.444027   4.658445
    36  H    6.613345   9.712522   7.997099   9.322675   8.815457
    37  H    4.511147   9.960369   8.285503   9.302146   8.691801
    38  H    4.411635   9.985458   8.500612   8.497823   9.857598
    39  H    4.420849   9.218556   7.937072   7.586163   9.209468
    40  H    5.520149  10.846365   9.523540   9.227103  10.915214
    41  H    4.339056  11.206874   9.980643   9.572935  10.828170
    42  H    4.326494  11.835212  10.425944  10.298986  11.374540
    43  H    2.193107   8.327678   6.836438   6.963581   7.690566
    44  H    3.200707  11.908372  10.636829  10.464752  10.924758
    45  H    2.170863  10.976830   9.736425   9.784327   9.535088
    46  O    4.045087   9.205768   8.025921   8.649077   7.150659
    47  H    4.357476   9.790035   8.711707   9.207491   7.672826
    48  H    4.872342   9.422409   8.238795   9.027327   7.292771
    49  Ca   2.439336   7.796620   6.421980   6.945422   6.209101
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.901108   0.000000
    28  H    2.777813   4.216316   0.000000
    29  H    4.923392   4.248430   2.556544   0.000000
    30  H    7.916843   5.795720   7.657033   7.502662   0.000000
    31  H    9.081317   6.923678   9.193073   9.164886   1.774249
    32  H    9.531831   6.965856   9.171462   8.667733   1.775852
    33  H    7.518795   4.841447   7.931478   7.886018   2.534168
    34  H    9.184151   6.174870   9.389781   8.994697   3.097914
    35  H    5.819826   2.520042   5.653514   5.187057   3.566703
    36  H   10.028219   6.562900   9.546426   8.425057   4.092756
    37  H    9.661394   6.026453   8.732518   7.059591   5.570645
    38  H    9.869004   8.158668   7.659384   5.970453   6.714598
    39  H    8.925792   7.845494   6.478354   4.929840   7.287305
    40  H   10.674893   9.460284   8.237926   6.647033   8.206933
    41  H   10.468970   9.174111   7.856277   5.795480   9.384645
    42  H   11.271248   9.436487   8.841162   6.689819   8.949926
    43  H    7.812855   5.713547   5.752237   3.768773   5.941656
    44  H   10.766247   8.809798   8.380918   5.888052  10.032800
    45  H    9.586531   7.183927   7.615478   5.086135   9.501748
    46  O    7.833092   4.499933   7.093089   5.385181   8.173410
    47  H    8.220887   5.167833   7.416461   5.643766   9.116568
    48  H    8.159802   4.636967   7.705461   6.183889   8.189109
    49  Ca   6.745526   3.565190   5.527504   3.665461   6.390836
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770253   0.000000
    33  H    2.498620   3.098554   0.000000
    34  H    2.499460   2.557553   1.755660   0.000000
    35  H    4.715571   4.500861   2.843415   3.937931   0.000000
    36  H    4.332454   3.072777   3.832609   2.730878   4.216499
    37  H    6.405369   5.085456   5.390995   4.895115   4.248303
    38  H    8.284277   6.969892   8.465481   8.682994   6.886005
    39  H    8.990640   7.925267   8.960536   9.495757   7.072112
    40  H    9.793033   8.559107  10.074105  10.376634   8.435580
    41  H   11.049805   9.799959  10.791596  11.164487   8.638786
    42  H   10.487509   9.051825  10.385998  10.487385   8.485451
    43  H    7.609329   6.485361   7.015412   7.487139   4.816164
    44  H   11.599667  10.266157  10.861777  11.085126   8.480387
    45  H   10.969961   9.785191   9.736943  10.015588   7.186786
    46  O    9.269063   8.530551   7.300418   7.688504   4.925603
    47  H   10.240335   9.491593   8.260717   8.663190   5.842540
    48  H    9.121309   8.449254   7.051146   7.340249   4.946661
    49  Ca   7.763356   6.951189   6.142559   6.717853   3.459132
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554627   0.000000
    38  H    7.142048   6.177326   0.000000
    39  H    8.262251   7.189763   1.783120   0.000000
    40  H    8.903641   7.891198   1.767590   1.768687   0.000000
    41  H    9.476105   7.842457   3.093073   2.536059   2.491313
    42  H    8.526435   6.934790   2.534169   3.093126   2.492081
    43  H    6.088712   4.685116   2.672306   2.750481   4.016721
    44  H    9.079689   6.891631   4.758210   4.712538   4.995694
    45  H    8.138648   5.720075   5.978011   5.951600   6.762240
    46  O    6.509783   4.527378   8.120797   8.219160   9.458851
    47  H    7.439808   5.355447   8.638448   8.643890   9.867826
    48  H    6.266984   4.477413   8.764929   8.972356  10.187453
    49  Ca   5.570508   3.768059   5.989154   6.017864   7.361243
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761220   0.000000
    43  H    3.842425   3.784456   0.000000
    44  H    2.845438   2.918566   4.217872   0.000000
    45  H    4.926580   4.955481   4.250617   2.552311   0.000000
    46  O    8.358099   8.259010   5.608519   6.649750   4.265752
    47  H    8.542707   8.533828   6.148957   6.622050   4.114211
    48  H    9.207322   9.004187   6.293466   7.503226   5.135708
    49  Ca   6.602807   6.573353   3.379937   5.593938   3.838751
                   46         47         48         49
    46  O    0.000000
    47  H    0.979352   0.000000
    48  H    0.979850   1.588363   0.000000
    49  Ca   2.384304   3.089152   3.033485   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.300857   -3.221497   -1.897072
      2          6           0        3.911570   -3.610856   -0.444022
      3          6           0        2.552818   -3.101211   -0.054076
      4          6           0        2.154568   -2.016712    0.711076
      5          7           0        1.355625   -3.671762   -0.507175
      6          6           0        0.299798   -2.947670   -0.028153
      7          7           0        0.745715   -1.917846    0.722507
      8          6           0        3.358374    3.692514   -2.400224
      9          6           0        3.592782    3.533792   -0.873959
     10          6           0        2.364932    3.093135   -0.125420
     11          6           0        1.937101    1.841153    0.283631
     12          7           0        1.346136    3.964739    0.284629
     13          6           0        0.362696    3.249336    0.910616
     14          7           0        0.685365    1.938237    0.932970
     15          6           0       -4.019113    0.130165   -3.531927
     16          6           0       -4.977276   -0.040034   -2.334440
     17          6           0       -4.259464   -0.125521   -1.013324
     18          6           0       -2.923215   -0.023252   -0.664923
     19          7           0       -4.924801   -0.346533    0.203358
     20          6           0       -4.012767   -0.368961    1.220438
     21          7           0       -2.768353   -0.177043    0.734688
     22          1           0        5.299198   -3.605861   -2.131389
     23          1           0        4.317395   -2.132470   -2.023655
     24          1           0        3.602624   -3.640690   -2.632653
     25          1           0        4.650370   -3.201738    0.254005
     26          1           0        3.951296   -4.702746   -0.331053
     27          1           0        2.788638   -1.334413    1.256775
     28          1           0        1.287705   -4.497702   -1.092293
     29          1           0       -0.732319   -3.188265   -0.231597
     30          1           0        3.036984    2.746339   -2.851285
     31          1           0        4.287545    4.004365   -2.889072
     32          1           0        2.595994    4.450745   -2.618529
     33          1           0        4.383761    2.794273   -0.705148
     34          1           0        3.962710    4.480534   -0.456985
     35          1           0        2.441068    0.897916    0.140301
     36          1           0        1.342732    4.968852    0.138799
     37          1           0       -0.530055    3.695527    1.320928
     38          1           0       -3.433329    1.054168   -3.449144
     39          1           0       -3.328336   -0.717920   -3.617068
     40          1           0       -4.591829    0.185582   -4.462954
     41          1           0       -5.582213   -0.947048   -2.477273
     42          1           0       -5.682625    0.803246   -2.309092
     43          1           0       -2.086805    0.154996   -1.323214
     44          1           0       -5.926848   -0.468599    0.306399
     45          1           0       -4.279135   -0.522466    2.254842
     46          8           0       -0.452183    0.077386    4.041250
     47          1           0       -0.966392   -0.441826    4.693276
     48          1           0        0.172884    0.652757    4.529457
     49         20           0       -0.515167   -0.057074    1.661573
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1792091      0.1339118      0.1074698
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1875.8400214114 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47807.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.75D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986    0.002267   -0.000702    0.004663 Ang=   0.60 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11882406     A.U. after   10 cycles
            NFock= 10  Conv=0.50D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47807.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000044141    0.000070744    0.000396025
      3        6          -0.000053518   -0.000220512   -0.000210338
      4        6           0.000117210    0.000240898   -0.000438031
      5        7          -0.000089384   -0.000038926    0.000332003
      6        6          -0.000135731    0.000331702   -0.000273725
      7        7           0.000168478   -0.000147761    0.000510139
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000110644    0.000274174   -0.000142235
     10        6          -0.000051697    0.000403489   -0.000205500
     11        6          -0.000070727   -0.001015591   -0.000403485
     12        7           0.000052498   -0.000132315    0.000331621
     13        6          -0.000550846   -0.000312633    0.000081398
     14        7           0.000417778    0.000592877    0.000432288
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000448341    0.000078355    0.000113829
     17        6           0.001533580   -0.000757489   -0.001218689
     18        6          -0.001240020    0.000007367   -0.000200856
     19        7          -0.000039736    0.000595165    0.000931397
     20        6          -0.000858591   -0.000354606   -0.000086759
     21        7           0.000571156    0.000130600    0.000364418
     22        1          -0.000032827   -0.000030279   -0.000014615
     23        1          -0.000017016   -0.000061443   -0.000009195
     24        1          -0.000050975   -0.000040044   -0.000022543
     25        1           0.000102751    0.000052624    0.000035741
     26        1           0.000082259   -0.000011910    0.000039560
     27        1           0.000050282   -0.000124054   -0.000144972
     28        1          -0.000031441   -0.000007571   -0.000108516
     29        1          -0.000056176    0.000010371    0.000021203
     30        1          -0.000046523   -0.000015450   -0.000020366
     31        1          -0.000017586    0.000021293    0.000000409
     32        1          -0.000064567    0.000037940   -0.000040335
     33        1           0.000054226   -0.000011596   -0.000004531
     34        1           0.000041274   -0.000000774    0.000139973
     35        1           0.000087149    0.000159014   -0.000003871
     36        1          -0.000175306   -0.000079573   -0.000195883
     37        1           0.000023233   -0.000024299    0.000065055
     38        1           0.000050173    0.000006481   -0.000000606
     39        1           0.000053105   -0.000031342   -0.000028210
     40        1           0.000061731   -0.000001569   -0.000035266
     41        1           0.000063931   -0.000016928    0.000026416
     42        1           0.000034068   -0.000017101    0.000065257
     43        1           0.000095373    0.000000704   -0.000006922
     44        1          -0.000028596    0.000107801   -0.000093149
     45        1           0.000063472    0.000040388    0.000075698
     46        8          -0.001153563   -0.000632894   -0.001650053
     47        1           0.000021606    0.000113511    0.000762349
     48        1           0.000747605    0.000344338    0.000295608
     49       20           0.000854373    0.000428000    0.000291333
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001650053 RMS     0.000367151

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000881134 RMS     0.000182115
 Search for a local minimum.
 Step number  18 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18
 DE= -6.93D-05 DEPred=-7.04D-05 R= 9.85D-01
 TightC=F SS=  1.41D+00  RLast= 1.76D-01 DXNew= 3.6199D+00 5.2794D-01
 Trust test= 9.85D-01 RLast= 1.76D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00090   0.00230   0.00230   0.00231   0.00450
     Eigenvalues ---    0.00702   0.00775   0.01316   0.01431   0.01477
     Eigenvalues ---    0.01532   0.01838   0.01845   0.01887   0.01900
     Eigenvalues ---    0.01927   0.01989   0.02127   0.02238   0.02274
     Eigenvalues ---    0.02287   0.02328   0.02598   0.02721   0.02887
     Eigenvalues ---    0.03283   0.03429   0.03592   0.03986   0.04014
     Eigenvalues ---    0.04184   0.04492   0.04766   0.05221   0.05331
     Eigenvalues ---    0.05334   0.05343   0.05355   0.05381   0.05436
     Eigenvalues ---    0.05542   0.05547   0.05558   0.07373   0.08717
     Eigenvalues ---    0.09360   0.09453   0.09467   0.09550   0.10310
     Eigenvalues ---    0.11489   0.11736   0.11981   0.12777   0.12881
     Eigenvalues ---    0.12933   0.13080   0.14892   0.15809   0.15994
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16008   0.16013   0.16019   0.16024   0.16049
     Eigenvalues ---    0.16316   0.16611   0.19201   0.20761   0.21306
     Eigenvalues ---    0.22130   0.22758   0.22871   0.23206   0.23341
     Eigenvalues ---    0.23568   0.23717   0.24119   0.24743   0.24951
     Eigenvalues ---    0.26587   0.27433   0.27520   0.28055   0.31924
     Eigenvalues ---    0.32030   0.32498   0.33709   0.33720   0.33783
     Eigenvalues ---    0.33791   0.33877   0.33907   0.34022   0.34024
     Eigenvalues ---    0.34094   0.34101   0.34116   0.34210   0.34238
     Eigenvalues ---    0.34318   0.34559   0.35726   0.36143   0.36252
     Eigenvalues ---    0.36323   0.36363   0.36428   0.39253   0.39488
     Eigenvalues ---    0.40395   0.42584   0.43024   0.43040   0.45226
     Eigenvalues ---    0.45423   0.45523   0.45576   0.45626   0.48475
     Eigenvalues ---    0.49040   0.49674   0.50211   0.52598   0.53832
     Eigenvalues ---    0.54348   0.54983   0.603951000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-1.84764074D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.97700    0.54027   -0.49792   -0.17432    0.15497
 Iteration  1 RMS(Cart)=  0.03310439 RMS(Int)=  0.00033512
 Iteration  2 RMS(Cart)=  0.00062063 RMS(Int)=  0.00003994
 New curvilinear step failed, DQL= 5.72D-06 SP=-4.93D-03.
 ITry= 1 IFail=1 DXMaxC= 2.11D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03105243 RMS(Int)=  0.00029501
 Iteration  2 RMS(Cart)=  0.00054488 RMS(Int)=  0.00003829
 New curvilinear step failed, DQL= 5.36D-06 SP=-4.50D-03.
 ITry= 2 IFail=1 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02900129 RMS(Int)=  0.00025756
 Iteration  2 RMS(Cart)=  0.00047420 RMS(Int)=  0.00003675
 New curvilinear step failed, DQL= 5.04D-06 SP=-3.95D-03.
 ITry= 3 IFail=1 DXMaxC= 1.83D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02695154 RMS(Int)=  0.00022280
 Iteration  2 RMS(Cart)=  0.00040859 RMS(Int)=  0.00003532
 New curvilinear step failed, DQL= 4.75D-06 SP=-3.42D-03.
 ITry= 4 IFail=1 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02490392 RMS(Int)=  0.00019074
 Iteration  2 RMS(Cart)=  0.00034803 RMS(Int)=  0.00003401
 New curvilinear step failed, DQL= 4.49D-06 SP=-2.87D-03.
 ITry= 5 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02285941 RMS(Int)=  0.00016141
 Iteration  2 RMS(Cart)=  0.00029251 RMS(Int)=  0.00003280
 New curvilinear step failed, DQL= 4.26D-06 SP=-2.38D-03.
 ITry= 6 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02081932 RMS(Int)=  0.00013483
 Iteration  2 RMS(Cart)=  0.00024201 RMS(Int)=  0.00003170
 New curvilinear step failed, DQL= 4.05D-06 SP=-1.90D-03.
 ITry= 7 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01878550 RMS(Int)=  0.00011107
 Iteration  2 RMS(Cart)=  0.00019653 RMS(Int)=  0.00003071
 Iteration  3 RMS(Cart)=  0.00000043 RMS(Int)=  0.00003071
 ITry= 8 IFail=0 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39527   0.00005  -0.00002   0.00000   0.00000  -6.39527
    Y1       -5.00425   0.00002  -0.00001   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00000   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00028   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.00002   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00018   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00021   0.00003   0.00000   0.00000   9.87690
   Y15        0.52826  -0.00004   0.00001   0.00000   0.00000   0.52826
   Z15        4.60239  -0.00006   0.00000   0.00000   0.00000   4.60239
    R1        2.93638  -0.00009   0.00046  -0.00025   0.00040   2.93678
    R2        2.06951   0.00003   0.00001   0.00003   0.00005   2.06955
    R3        2.07205  -0.00006  -0.00001  -0.00004  -0.00006   2.07199
    R4        2.07382  -0.00004  -0.00013  -0.00004  -0.00014   2.07369
    R5        2.83963   0.00022  -0.00005   0.00024   0.00002   2.83965
    R6        2.07048  -0.00008  -0.00012  -0.00004  -0.00013   2.07035
    R7        2.07575   0.00000  -0.00022   0.00003  -0.00021   2.07553
    R8        2.61862   0.00038  -0.00012   0.00041  -0.00003   2.61858
    R9        2.64838  -0.00009  -0.00026   0.00001  -0.00024   2.64814
   R10        2.66898  -0.00008  -0.00018   0.00018  -0.00015   2.66884
   R11        2.04000  -0.00005  -0.00004   0.00003  -0.00003   2.03997
   R12        2.58315   0.00014   0.00017   0.00005   0.00021   2.58336
   R13        1.91707  -0.00007   0.00002  -0.00003   0.00001   1.91709
   R14        2.55139  -0.00033   0.00008  -0.00033  -0.00002   2.55137
   R15        2.03928  -0.00006  -0.00005  -0.00004  -0.00006   2.03922
   R16        4.60339   0.00008  -0.00264   0.00129  -0.00227   4.60112
   R17        2.93342   0.00018  -0.00003   0.00037   0.00007   2.93349
   R18        2.07181  -0.00001   0.00001   0.00000  -0.00004   2.07177
   R19        2.06973   0.00002  -0.00002   0.00002   0.00001   2.06974
   R20        2.07336  -0.00002  -0.00005  -0.00005  -0.00004   2.07332
   R21        2.84220   0.00011  -0.00010   0.00023  -0.00005   2.84216
   R22        2.07098  -0.00003  -0.00007   0.00005  -0.00006   2.07092
   R23        2.07615  -0.00007  -0.00001  -0.00015  -0.00005   2.07610
   R24        2.61699   0.00064  -0.00038   0.00074  -0.00021   2.61678
   R25        2.64951  -0.00040   0.00012  -0.00051  -0.00002   2.64950
   R26        2.67108  -0.00002  -0.00045   0.00031  -0.00039   2.67069
   R27        2.03900  -0.00017   0.00020  -0.00021   0.00014   2.03914
   R28        2.58472  -0.00020   0.00048  -0.00039   0.00039   2.58512
   R29        1.91742  -0.00010   0.00006  -0.00013   0.00003   1.91744
   R30        2.55190  -0.00049   0.00017  -0.00046   0.00004   2.55193
   R31        2.03919  -0.00003  -0.00001   0.00001  -0.00001   2.03918
   R32        4.61086   0.00005  -0.00154   0.00148  -0.00114   4.60972
   R33        2.91595   0.00002   0.00026   0.00004   0.00029   2.91624
   R34        2.07335  -0.00002  -0.00002  -0.00003  -0.00005   2.07330
   R35        2.07325  -0.00002  -0.00003  -0.00005  -0.00006   2.07320
   R36        2.06827   0.00002  -0.00001   0.00003   0.00001   2.06828
   R37        2.84585  -0.00011   0.00003  -0.00024  -0.00004   2.84581
   R38        2.07786   0.00005  -0.00005   0.00008  -0.00003   2.07783
   R39        2.07808  -0.00001  -0.00004  -0.00002  -0.00005   2.07803
   R40        2.61671   0.00077  -0.00071   0.00111  -0.00038   2.61633
   R41        2.65359  -0.00088   0.00073  -0.00117   0.00038   2.65397
   R42        2.67684  -0.00064   0.00032  -0.00088   0.00005   2.67690
   R43        2.03942  -0.00006  -0.00005  -0.00007  -0.00007   2.03935
   R44        2.58192   0.00034  -0.00030   0.00036  -0.00018   2.58174
   R45        1.91751  -0.00002   0.00000   0.00000   0.00000   1.91750
   R46        2.55033  -0.00043   0.00037  -0.00030   0.00028   2.55061
   R47        2.03925  -0.00008   0.00009  -0.00013   0.00005   2.03930
   R48        4.60968  -0.00029   0.00136  -0.00011   0.00133   4.61100
   R49        1.85071  -0.00061   0.00061  -0.00073   0.00040   1.85110
   R50        1.85165  -0.00045  -0.00002  -0.00083  -0.00027   1.85138
   R51        4.50568   0.00067  -0.00547   0.00353  -0.00441   4.50127
    A1        1.91827  -0.00006   0.00060  -0.00057   0.00040   1.91867
    A2        1.93971   0.00001  -0.00030   0.00014  -0.00024   1.93947
    A3        1.95162  -0.00002  -0.00006  -0.00024  -0.00014   1.95148
    A4        1.88613   0.00002  -0.00020   0.00014  -0.00015   1.88598
    A5        1.87815   0.00001  -0.00033   0.00034  -0.00024   1.87790
    A6        1.88767   0.00003   0.00027   0.00022   0.00036   1.88804
    A7        1.96516   0.00048  -0.00157   0.00115  -0.00125   1.96390
    A8        1.91055  -0.00010   0.00019  -0.00006   0.00016   1.91071
    A9        1.91367  -0.00018   0.00030  -0.00053   0.00018   1.91385
   A10        1.89416  -0.00018   0.00047  -0.00022   0.00041   1.89457
   A11        1.92107  -0.00015   0.00087  -0.00085   0.00062   1.92168
   A12        1.85591   0.00012  -0.00018   0.00048  -0.00004   1.85587
   A13        2.30312   0.00030  -0.00053   0.00045  -0.00044   2.30268
   A14        2.15371  -0.00021   0.00057  -0.00054   0.00046   2.15417
   A15        1.82516  -0.00009  -0.00003   0.00000  -0.00003   1.82513
   A16        1.92403  -0.00004   0.00016  -0.00034   0.00007   1.92411
   A17        2.22052   0.00008   0.00033   0.00025   0.00039   2.22092
   A18        2.13835  -0.00005  -0.00042   0.00001  -0.00043   2.13792
   A19        1.90802  -0.00003   0.00002   0.00012   0.00006   1.90808
   A20        2.18354   0.00001  -0.00010   0.00001  -0.00010   2.18344
   A21        2.19159   0.00002   0.00009  -0.00015   0.00004   2.19163
   A22        1.92173   0.00011  -0.00007  -0.00012  -0.00012   1.92161
   A23        2.15865  -0.00007   0.00016  -0.00010   0.00014   2.15879
   A24        2.20279  -0.00004  -0.00010   0.00022  -0.00002   2.20277
   A25        1.84581   0.00005  -0.00011   0.00034   0.00001   1.84582
   A26        2.18084  -0.00013  -0.00011  -0.00297  -0.00110   2.17974
   A27        2.24723   0.00009   0.00023   0.00271   0.00114   2.24837
   A28        1.93965  -0.00003   0.00000   0.00003   0.00004   1.93968
   A29        1.91756  -0.00001   0.00029  -0.00026   0.00020   1.91776
   A30        1.95112  -0.00006  -0.00032  -0.00023  -0.00040   1.95072
   A31        1.88682   0.00002  -0.00002   0.00003   0.00001   1.88683
   A32        1.88689   0.00007  -0.00005   0.00041   0.00009   1.88698
   A33        1.87959   0.00001   0.00010   0.00003   0.00008   1.87967
   A34        1.97798  -0.00019  -0.00059  -0.00050  -0.00079   1.97719
   A35        1.90651   0.00009   0.00033   0.00014   0.00036   1.90687
   A36        1.91336  -0.00007   0.00004  -0.00050  -0.00007   1.91329
   A37        1.89110   0.00002  -0.00004   0.00036   0.00009   1.89118
   A38        1.91608   0.00016   0.00039   0.00023   0.00047   1.91655
   A39        1.85460   0.00001  -0.00011   0.00033  -0.00001   1.85458
   A40        2.29707   0.00045  -0.00116   0.00076  -0.00099   2.29608
   A41        2.16112  -0.00039   0.00108  -0.00081   0.00092   2.16204
   A42        1.82466  -0.00006   0.00005   0.00000   0.00006   1.82471
   A43        1.92536  -0.00026   0.00042  -0.00072   0.00021   1.92557
   A44        2.22280   0.00010   0.00071   0.00006   0.00070   2.22350
   A45        2.13494   0.00016  -0.00104   0.00061  -0.00088   2.13406
   A46        1.90833   0.00006  -0.00035   0.00047  -0.00021   1.90811
   A47        2.18414  -0.00003   0.00002  -0.00012  -0.00001   2.18413
   A48        2.19072  -0.00003   0.00032  -0.00035   0.00022   2.19094
   A49        1.92153   0.00019   0.00009  -0.00028  -0.00002   1.92151
   A50        2.15627  -0.00009  -0.00016  -0.00006  -0.00016   2.15611
   A51        2.20537  -0.00010   0.00007   0.00033   0.00018   2.20556
   A52        1.84490   0.00007  -0.00021   0.00053  -0.00003   1.84487
   A53        2.11384  -0.00030   0.00122  -0.00238   0.00036   2.11420
   A54        2.32038   0.00024  -0.00094   0.00222  -0.00016   2.32022
   A55        1.94536   0.00001  -0.00012   0.00017  -0.00007   1.94529
   A56        1.94543  -0.00005  -0.00012  -0.00023  -0.00019   1.94524
   A57        1.91857  -0.00010   0.00034  -0.00049   0.00017   1.91874
   A58        1.89727   0.00006  -0.00007   0.00042   0.00008   1.89735
   A59        1.87646   0.00003  -0.00004  -0.00004  -0.00005   1.87641
   A60        1.87821   0.00005   0.00001   0.00017   0.00006   1.87827
   A61        1.97260  -0.00005  -0.00061   0.00004  -0.00061   1.97199
   A62        1.90901  -0.00001  -0.00002  -0.00009  -0.00003   1.90898
   A63        1.90879  -0.00002   0.00015  -0.00021   0.00009   1.90888
   A64        1.90643   0.00004   0.00026   0.00008   0.00029   1.90671
   A65        1.90608   0.00006   0.00017   0.00035   0.00028   1.90636
   A66        1.85738  -0.00002   0.00009  -0.00019   0.00003   1.85741
   A67        2.31380  -0.00069  -0.00004  -0.00165  -0.00054   2.31326
   A68        2.14503   0.00066   0.00041   0.00125   0.00079   2.14582
   A69        1.82436   0.00002  -0.00037   0.00040  -0.00025   1.82410
   A70        1.92419  -0.00018   0.00056  -0.00060   0.00038   1.92457
   A71        2.22260   0.00002   0.00014  -0.00013   0.00010   2.22271
   A72        2.13636   0.00016  -0.00070   0.00074  -0.00048   2.13588
   A73        1.90847  -0.00003   0.00019  -0.00020   0.00013   1.90860
   A74        2.18319   0.00009  -0.00052   0.00041  -0.00039   2.18279
   A75        2.19153  -0.00006   0.00033  -0.00021   0.00026   2.19179
   A76        1.92329   0.00000  -0.00001  -0.00004  -0.00002   1.92327
   A77        2.15451  -0.00006   0.00028  -0.00039   0.00017   2.15467
   A78        2.20538   0.00006  -0.00027   0.00043  -0.00014   2.20524
   A79        1.84446   0.00018  -0.00036   0.00044  -0.00023   1.84424
   A80        2.06131   0.00008   0.00161   0.00109   0.00192   2.06323
   A81        2.37740  -0.00026  -0.00125  -0.00154  -0.00169   2.37571
   A82        1.89076   0.00047  -0.00103   0.00167  -0.00039   1.89037
   A83        2.24045  -0.00039  -0.00865  -0.00374  -0.00963   2.23081
   A84        2.14987  -0.00006   0.00967   0.00189   0.01037   2.16024
   A85        1.82851  -0.00034   0.00055  -0.00096   0.00011   1.82862
   A86        1.86926   0.00000   0.00018  -0.00092  -0.00009   1.86918
   A87        1.99780  -0.00001   0.00058   0.00206   0.00121   1.99902
   A88        1.96193   0.00035   0.00417   0.00650   0.00609   1.96802
   A89        1.81205   0.00008  -0.00093  -0.00018  -0.00085   1.81120
   A90        1.98932  -0.00008  -0.00394  -0.00569  -0.00567   1.98365
    D1        3.13262   0.00001  -0.00017  -0.00076  -0.00039   3.13223
    D2        1.02415  -0.00001   0.00014  -0.00120  -0.00019   1.02396
    D3       -1.00551   0.00001   0.00008  -0.00144  -0.00034  -1.00585
    D4        1.04553   0.00001  -0.00012  -0.00065  -0.00031   1.04521
    D5       -1.06294  -0.00001   0.00019  -0.00109  -0.00012  -1.06306
    D6       -3.09260   0.00001   0.00013  -0.00133  -0.00026  -3.09287
    D7       -1.06586  -0.00002  -0.00022  -0.00087  -0.00052  -1.06638
    D8        3.10886  -0.00004   0.00009  -0.00131  -0.00032   3.10854
    D9        1.07919  -0.00002   0.00003  -0.00155  -0.00047   1.07873
   D10       -1.76925  -0.00006   0.00479   0.00721   0.00699  -1.76226
   D11        1.31127  -0.00005   0.00550   0.00486   0.00698   1.31825
   D12        0.34858   0.00000   0.00434   0.00773   0.00667   0.35525
   D13       -2.85408   0.00001   0.00505   0.00537   0.00666  -2.84742
   D14        2.37303  -0.00005   0.00486   0.00771   0.00719   2.38022
   D15       -0.82963  -0.00004   0.00557   0.00535   0.00718  -0.82245
   D16        3.08341  -0.00003  -0.00061  -0.00051  -0.00078   3.08263
   D17       -0.08339  -0.00009   0.00206  -0.00392   0.00089  -0.08249
   D18       -0.00551  -0.00003  -0.00124   0.00154  -0.00079  -0.00630
   D19        3.11088  -0.00008   0.00143  -0.00187   0.00088   3.11176
   D20       -3.09250  -0.00002   0.00021  -0.00007   0.00021  -3.09230
   D21        0.05762   0.00003  -0.00023   0.00217   0.00043   0.05805
   D22        0.00218  -0.00001   0.00073  -0.00186   0.00018   0.00236
   D23       -3.13088   0.00005   0.00029   0.00038   0.00040  -3.13048
   D24        0.00682   0.00005   0.00129  -0.00066   0.00111   0.00793
   D25       -2.99933  -0.00002   0.00107  -0.00161   0.00064  -2.99869
   D26       -3.11097   0.00010  -0.00125   0.00255  -0.00048  -3.11146
   D27        0.16607   0.00003  -0.00147   0.00161  -0.00096   0.16510
   D28        0.00207   0.00004   0.00005   0.00154   0.00052   0.00259
   D29       -3.13500   0.00001   0.00085   0.00070   0.00105  -3.13395
   D30        3.13508  -0.00002   0.00050  -0.00071   0.00030   3.13538
   D31       -0.00199  -0.00004   0.00129  -0.00156   0.00083  -0.00117
   D32       -0.00534  -0.00006  -0.00080  -0.00054  -0.00098  -0.00632
   D33        2.99385   0.00000  -0.00065  -0.00016  -0.00072   2.99313
   D34        3.13159  -0.00003  -0.00162   0.00033  -0.00153   3.13007
   D35       -0.15241   0.00002  -0.00147   0.00071  -0.00127  -0.15367
   D36        0.74612   0.00008  -0.00475  -0.00549  -0.00639   0.73973
   D37        2.83312   0.00031   0.00035   0.00106   0.00064   2.83376
   D38       -1.22681   0.00019  -0.00431  -0.00568  -0.00602  -1.23283
   D39       -2.22804   0.00000  -0.00496  -0.00631  -0.00682  -2.23486
   D40       -0.14104   0.00023   0.00013   0.00025   0.00020  -0.14083
   D41        2.08222   0.00011  -0.00452  -0.00650  -0.00646   2.07576
   D42       -1.04457   0.00001  -0.00122   0.00013  -0.00117  -1.04573
   D43        1.06565  -0.00003  -0.00142   0.00036  -0.00132   1.06433
   D44        3.09126  -0.00001  -0.00133   0.00055  -0.00117   3.09009
   D45       -3.13201   0.00001  -0.00139   0.00024  -0.00133  -3.13334
   D46       -1.02179  -0.00002  -0.00159   0.00047  -0.00148  -1.02328
   D47        1.00381  -0.00001  -0.00150   0.00066  -0.00133   1.00248
   D48        1.06544   0.00004  -0.00150   0.00052  -0.00131   1.06413
   D49       -3.10753   0.00001  -0.00170   0.00075  -0.00146  -3.10899
   D50       -1.08193   0.00003  -0.00162   0.00094  -0.00131  -1.08323
   D51        1.67765   0.00002  -0.00684  -0.00671  -0.00890   1.66874
   D52       -1.43116   0.00009  -0.00697  -0.00430  -0.00830  -1.43947
   D53       -0.44125   0.00002  -0.00686  -0.00682  -0.00891  -0.45016
   D54        2.73313   0.00008  -0.00699  -0.00440  -0.00831   2.72482
   D55       -2.45968  -0.00009  -0.00692  -0.00754  -0.00920  -2.46888
   D56        0.71470  -0.00002  -0.00705  -0.00512  -0.00860   0.70610
   D57       -3.11543   0.00016  -0.00073   0.00449   0.00063  -3.11480
   D58        0.01233   0.00006   0.00305   0.00115   0.00340   0.01573
   D59       -0.00197   0.00010  -0.00060   0.00240   0.00014  -0.00184
   D60        3.12579   0.00000   0.00317  -0.00093   0.00290   3.12869
   D61        3.11782  -0.00012   0.00074  -0.00405  -0.00048   3.11734
   D62       -0.02465  -0.00016   0.00281  -0.00538   0.00118  -0.02347
   D63        0.00155  -0.00008   0.00067  -0.00220   0.00000   0.00155
   D64       -3.14092  -0.00012   0.00273  -0.00354   0.00167  -3.13925
   D65        0.00168  -0.00008   0.00032  -0.00173  -0.00023   0.00145
   D66        3.05833   0.00003   0.00092   0.00225   0.00157   3.05990
   D67       -3.12690   0.00001  -0.00328   0.00141  -0.00284  -3.12974
   D68       -0.07025   0.00013  -0.00268   0.00540  -0.00105  -0.07130
   D69       -0.00056   0.00003  -0.00051   0.00122  -0.00015  -0.00071
   D70        3.13766   0.00003   0.00023   0.00080   0.00049   3.13814
   D71       -3.14127   0.00007  -0.00258   0.00256  -0.00182   3.14009
   D72       -0.00306   0.00006  -0.00183   0.00214  -0.00119  -0.00424
   D73       -0.00066   0.00003   0.00012   0.00029   0.00023  -0.00044
   D74       -3.04286  -0.00007  -0.00075  -0.00403  -0.00191  -3.04477
   D75       -3.13876   0.00004  -0.00064   0.00073  -0.00043  -3.13919
   D76        0.10222  -0.00006  -0.00152  -0.00359  -0.00257   0.09965
   D77       -0.14116   0.00004   0.01696   0.01995   0.02297  -0.11819
   D78       -2.16492   0.00007   0.01446   0.01840   0.01998  -2.14494
   D79        1.96008  -0.00009   0.01747   0.02177   0.02400   1.98408
   D80        2.88863   0.00017   0.01785   0.02499   0.02535   2.91398
   D81        0.86486   0.00019   0.01535   0.02344   0.02236   0.88723
   D82       -1.29332   0.00004   0.01836   0.02681   0.02638  -1.26693
   D83       -1.06373  -0.00003   0.00008  -0.00029  -0.00001  -1.06374
   D84        3.09146  -0.00004   0.00018  -0.00036   0.00006   3.09152
   D85        1.06367   0.00000  -0.00001   0.00004  -0.00001   1.06366
   D86        1.05961   0.00002  -0.00017   0.00022  -0.00009   1.05952
   D87       -1.06839   0.00001  -0.00008   0.00015  -0.00002  -1.06841
   D88       -3.09618   0.00005  -0.00026   0.00055  -0.00009  -3.09626
   D89        3.14065  -0.00001  -0.00002  -0.00003  -0.00002   3.14063
   D90        1.01265  -0.00002   0.00008  -0.00010   0.00005   1.01270
   D91       -1.01513   0.00003  -0.00011   0.00030  -0.00002  -1.01515
   D92        0.05725   0.00004   0.00303   0.00384   0.00418   0.06143
   D93       -3.08606  -0.00001   0.00168   0.00281   0.00250  -3.08356
   D94        2.18670   0.00002   0.00278   0.00382   0.00392   2.19063
   D95       -0.95661  -0.00003   0.00142   0.00278   0.00225  -0.95436
   D96       -2.07167   0.00005   0.00313   0.00383   0.00428  -2.06739
   D97        1.06820   0.00000   0.00177   0.00279   0.00261   1.07081
   D98        3.13961   0.00004  -0.00038   0.00135   0.00002   3.13963
   D99        0.00657   0.00002   0.00007  -0.00014   0.00003   0.00660
   D100      -0.00049   0.00008   0.00080   0.00225   0.00147   0.00098
   D101      -3.13353   0.00006   0.00125   0.00076   0.00148  -3.13205
   D102      -3.13789  -0.00014  -0.00177  -0.00128  -0.00214  -3.14003
   D103       0.00226  -0.00004   0.00074  -0.00126   0.00037   0.00264
   D104       0.00239  -0.00018  -0.00280  -0.00207  -0.00341  -0.00103
   D105      -3.14064  -0.00008  -0.00028  -0.00205  -0.00090  -3.14154
   D106      -0.00156   0.00005   0.00147  -0.00162   0.00099  -0.00058
   D107       3.13649  -0.00001   0.00148  -0.00094   0.00122   3.13771
   D108       3.13198   0.00006   0.00105  -0.00022   0.00098   3.13295
   D109      -0.01315   0.00001   0.00106   0.00046   0.00121  -0.01194
   D110      -0.00353   0.00022   0.00390   0.00115   0.00425   0.00071
   D111       3.14016   0.00006   0.00168   0.00005   0.00169  -3.14133
   D112       3.13950   0.00012   0.00137   0.00113   0.00172   3.14122
   D113       0.00001  -0.00004  -0.00085   0.00003  -0.00084  -0.00082
   D114       0.00308  -0.00016  -0.00325   0.00027  -0.00317  -0.00009
   D115      -3.13400  -0.00010  -0.00329  -0.00061  -0.00348  -3.13748
   D116      -3.14069   0.00000  -0.00095   0.00140  -0.00053  -3.14121
   D117       0.00541   0.00006  -0.00099   0.00053  -0.00083   0.00458
   D118      -1.10336   0.00020   0.00026   0.00241   0.00102  -1.10234
   D119       0.89572  -0.00002   0.00313   0.00413   0.00432   0.90005
   D120       2.95160   0.00028   0.00228   0.00459   0.00362   2.95521
   D121       2.03332   0.00013   0.00029   0.00336   0.00134   2.03466
   D122      -2.25079  -0.00009   0.00316   0.00509   0.00465  -2.24614
   D123      -0.19491   0.00021   0.00231   0.00555   0.00394  -0.19097
   D124      -1.38245  -0.00005   0.00421   0.01417   0.00839  -1.37406
   D125       2.91808   0.00031   0.00381   0.01446   0.00821   2.92629
   D126       0.77788  -0.00013   0.00156   0.00982   0.00452   0.78240
   D127       1.68100   0.00026   0.01189   0.01102   0.01512   1.69612
   D128      -0.30166   0.00062   0.01149   0.01130   0.01494  -0.28672
   D129      -2.44186   0.00018   0.00924   0.00667   0.01125  -2.43061
         Item               Value     Threshold  Converged?
 Maximum Force            0.000879     0.000450     NO 
 RMS     Force            0.000183     0.000300     YES
 Maximum Displacement     0.116539     0.001800     NO 
 RMS     Displacement     0.018812     0.001200     NO 
 Predicted change in Energy=-2.001677D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384231   -2.648136    3.075851
      2          6           0       -3.360398   -3.187384    1.618523
      3          6           0       -2.110485   -2.797798    0.880976
      4          6           0       -1.857574   -1.806187   -0.053313
      5          7           0       -0.865601   -3.403521    1.098010
      6          6           0        0.078048   -2.788213    0.323564
      7          7           0       -0.487737   -1.796366   -0.396831
      8          6           0       -2.046020    4.208495    2.700645
      9          6           0       -2.655030    3.928672    1.300446
     10          6           0       -1.664219    3.355324    0.324950
     11          6           0       -1.385874    2.049090   -0.040822
     12          7           0       -0.755946    4.128551   -0.411878
     13          6           0        0.021118    3.305085   -1.179641
     14          7           0       -0.332714    2.016805   -0.982702
     15          6           0        5.226629    0.279543    2.435482
     16          6           0        5.868957   -0.036623    1.068387
     17          6           0        4.856893   -0.183157   -0.037099
     18          6           0        3.481554   -0.028389   -0.073649
     19          7           0        5.206205   -0.537652   -1.350384
     20          6           0        4.079001   -0.588601   -2.120652
     21          7           0        2.993595   -0.282802   -1.378943
     22          1           0       -4.314779   -2.947624    3.569577
     23          1           0       -3.327461   -1.553290    3.093033
     24          1           0       -2.551046   -3.043486    3.670556
     25          1           0       -4.224725   -2.796655    1.070283
     26          1           0       -3.468475   -4.280344    1.627219
     27          1           0       -2.572237   -1.131397   -0.499685
     28          1           0       -0.697264   -4.182034    1.726298
     29          1           0        1.117852   -3.076213    0.305121
     30          1           0       -1.655371    3.289263    3.152703
     31          1           0       -2.814577    4.615329    3.366523
     32          1           0       -1.228194    4.938126    2.650210
     33          1           0       -3.486860    3.222577    1.402683
     34          1           0       -3.085284    4.854053    0.893602
     35          1           0       -1.865224    1.151588    0.318480
     36          1           0       -0.688106    5.140373   -0.377773
     37          1           0        0.795986    3.662002   -1.840415
     38          1           0        4.672294    1.225982    2.409189
     39          1           0        4.544584   -0.519084    2.752675
     40          1           0        6.004009    0.374358    3.200067
     41          1           0        6.456625   -0.962626    1.146866
     42          1           0        6.579058    0.760915    0.805869
     43          1           0        2.832284    0.251552    0.741645
     44          1           0        6.149950   -0.726472   -1.671795
     45          1           0        4.086447   -0.840099   -3.170061
     46          8           0       -0.009700   -0.159977   -4.072760
     47          1           0        0.321869   -0.769489   -4.764207
     48          1           0       -0.697488    0.412665   -4.471325
     49         20           0        0.591912   -0.099220   -1.768815
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554079   0.000000
     3  C    2.542106   1.502676   0.000000
     4  C    3.582071   2.638413   1.385695   0.000000
     5  N    3.290282   2.557666   1.401335   2.204774   0.000000
     6  C    4.425165   3.695831   2.258424   2.202963   1.367057
     7  N    4.601600   3.774754   2.295424   1.412287   2.227169
     8  C    6.996069   7.589309   7.239026   6.617870   7.867949
     9  C    6.851147   7.158001   6.761500   5.946193   7.550105
    10  C    6.824034   6.881670   6.194290   5.178963   6.849627
    11  C    5.980888   5.837194   4.986692   3.884046   5.594514
    12  N    8.061987   8.026743   7.174995   6.046757   7.682701
    13  C    8.071336   7.836869   6.784913   5.560863   7.139983
    14  N    6.895309   6.558721   5.460235   4.219505   5.830374
    15  C    9.117471   9.296452   8.106772   7.792964   7.243553
    16  C    9.821986   9.767852   8.445751   8.005551   7.529353
    17  C    9.147825   8.904512   7.498238   6.907861   6.663794
    18  C    7.995088   7.723665   6.312831   5.627367   5.626905
    19  N    9.891476   9.445749   7.976289   7.293048   7.146655
    20  C    9.324439   8.722371   7.224961   6.403071   6.537021
    21  N    8.131215   7.602277   6.122424   5.254696   5.546853
    22  H    1.095161   2.185164   3.479933   4.523944   4.267706
    23  H    1.096452   2.201256   2.814787   3.481956   3.669362
    24  H    1.097348   2.210564   2.834821   3.984847   3.096504
    25  H    2.179631   1.095581   2.122698   2.801232   3.413615
    26  H    2.183973   1.098325   2.144518   3.397152   2.797111
    27  H    3.967908   3.055337   2.212765   1.079506   3.260028
    28  H    3.375489   2.844859   2.151249   3.187159   1.014478
    29  H    5.303673   4.668201   3.291092   3.254935   2.160993
    30  H    6.184463   6.870792   6.513078   6.023540   7.045485
    31  H    7.291565   8.014721   7.850359   7.338051   8.558423
    32  H    7.898167   8.463721   7.984556   7.293210   8.492577
    33  H    6.105350   6.414841   6.197701   5.482970   7.132250
    34  H    7.818851   8.078732   7.713703   6.838327   8.553146
    35  H    4.934408   4.769941   3.996774   2.981061   4.728206
    36  H    8.936302   8.970947   8.162241   7.051782   8.672229
    37  H    9.025616   8.726618   7.588317   6.335314   7.830506
    38  H    8.964420   9.199298   8.033202   7.609017   7.336196
    39  H    8.216046   8.419908   7.279130   7.107589   6.350432
    40  H    9.863568  10.142949   9.015863   8.783151   8.116808
    41  H   10.168794  10.077001   8.765497   8.442625   7.718507
    42  H   10.772260  10.725775   9.390327   8.860302   8.535269
    43  H    7.245811   7.137542   5.809382   5.182761   5.211613
    44  H   10.822826  10.359971   8.890547   8.240492   8.003523
    45  H    9.904113   9.159465   7.658033   6.780769   7.022133
    46  O    8.287402   7.265196   5.992570   4.720233   6.163603
    47  H    8.873049   7.755291   6.472903   5.293131   6.535579
    48  H    8.575953   7.558948   6.399279   5.078183   6.753446
    49  Ca   6.765906   6.052402   4.648297   3.443351   4.611013
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350127   0.000000
     8  C    7.688700   6.934044   0.000000
     9  C    7.317142   6.352478   1.552337   0.000000
    10  C    6.385808   5.333384   2.552959   1.504004   0.000000
    11  C    5.067085   3.964962   3.551685   2.634879   1.384743
    12  N    7.005572   5.931003   3.370235   2.564864   1.402054
    13  C    6.276237   5.186186   4.488410   3.701548   2.259795
    14  N    4.996324   3.861029   4.615839   3.776394   2.296626
    15  C    6.354463   6.707113   8.270333   8.759280   7.835722
    16  C    6.454505   6.756561   9.128646   9.404030   8.294983
    17  C    5.454700   5.594365   8.627402   8.667477   7.428110
    18  C    4.399802   4.357231   7.496798   7.429949   6.171497
    19  N    5.845094   5.908858   9.567211   9.421994   8.072467
    20  C    5.178813   5.028453   9.152755   8.800957   7.383772
    21  N    4.204286   3.921108   7.887491   7.538077   6.150970
    22  H    5.464334   5.630635   7.557272   7.428807   7.568371
    23  H    4.559878   4.505804   5.915592   5.806672   5.875640
    24  H    4.263760   4.728233   7.333963   7.364729   7.274910
    25  H    4.367095   4.137400   7.515115   6.909916   6.705114
    26  H    4.062487   4.376269   8.673870   8.255690   7.953281
    27  H    3.232150   2.190412   6.247677   5.371372   4.651364
    28  H    2.124031   3.200467   8.553916   8.354505   7.727259
    29  H    1.079109   2.169945   8.295517   8.018337   7.007494
    30  H    6.924196   6.310799   1.096335   2.199777   2.828539
    31  H    8.511129   7.790177   1.095257   2.183031   3.487421
    32  H    8.174097   7.428736   1.097153   2.208329   2.846439
    33  H    7.071257   6.117416   2.175491   1.095885   2.121592
    34  H    8.290709   7.255380   2.182251   1.098622   2.142191
    35  H    4.392991   3.331602   3.879700   3.049631   2.212893
    36  H    7.996333   6.939659   3.491273   2.855421   2.152444
    37  H    6.841309   5.790134   5.384875   4.673931   3.291726
    38  H    6.447533   6.605623   7.356363   7.888189   7.002110
    39  H    5.567716   6.072486   8.111028   8.586381   7.710649
    40  H    7.307061   7.732561   8.930454   9.550951   8.715169
    41  H    6.685569   7.162561  10.072224  10.342661   9.234085
    42  H    7.422402   7.610898   9.479872   9.774849   8.655279
    43  H    4.123200   4.063575   6.579737   6.629034   5.479559
    44  H    6.715670   6.843179  10.518844  10.393857   9.039319
    45  H    5.662846   5.434005   9.877280   9.390108   7.930122
    46  O    5.122791   4.052004   8.313192   7.251632   5.868102
    47  H    5.479060   4.558937   9.279614   8.228892   6.845301
    48  H    5.817048   4.639538   8.225815   7.036166   5.709471
    49  Ca   3.445692   2.434807   6.744715   6.015556   4.626862
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204235   0.000000
    13  C    2.203193   1.367985   0.000000
    14  N    1.413268   2.228102   1.350425   0.000000
    15  C    7.279325   7.662475   7.022845   6.753395   0.000000
    16  C    7.629753   7.964245   7.100554   6.847208   1.543210
    17  C    6.629863   7.087682   6.071075   5.715419   2.542529
    18  C    5.292339   5.945667   4.930505   4.422424   3.071782
    19  N    7.201507   7.628990   6.456075   6.110652   3.873113
    20  C    6.414668   6.967650   5.701992   5.248457   4.777979
    21  N    5.138875   5.869779   4.663504   4.063192   4.455616
    22  H    6.825000   8.865074   8.969473   7.824682  10.136037
    23  H    5.154410   7.154048   7.285089   6.190775   8.772918
    24  H    6.408298   8.445518   8.393139   7.223596   8.547523
    25  H    5.724934   7.885918   7.766632   6.521648  10.032689
    26  H    6.868866   9.067814   8.808771   7.503250   9.851431
    27  H    3.425421   5.565400   5.183648   3.893578   8.451525
    28  H    6.513355   8.581437   8.063343   6.774745   7.449907
    29  H    5.714635   7.478892   6.642914   5.449905   5.716780
    30  H    3.436461   3.770890   4.645435   4.524394   7.545511
    31  H    4.498531   4.330270   5.515933   5.641607   9.182966
    32  H    3.951335   3.202313   4.346879   4.747004   7.963243
    33  H    2.806229   3.401663   4.356732   4.134318   9.254891
    34  H    3.410126   2.767028   4.043188   4.375744   9.612046
    35  H    1.079066   3.259789   3.231130   2.188666   7.452283
    36  H    3.186918   1.014667   2.124682   3.201394   8.156356
    37  H    3.255846   2.160296   1.079089   2.171707   7.025305
    38  H    6.586461   6.771197   6.231838   6.097575   1.097144
    39  H    7.040559   7.727258   7.109790   6.646187   1.097088
    40  H    8.241266   8.534466   7.972828   7.768349   1.094487
    41  H    8.484446   8.964984   8.064846   7.714090   2.171729
    42  H    8.112733   8.162485   7.309010   7.249057   2.171733
    43  H    4.651479   5.407137   4.573626   4.013316   2.933045
    44  H    8.194661   8.535224   7.352432   7.072860   4.328315
    45  H    6.934396   7.466179   6.137689   5.698721   5.828870
    46  O    4.798995   5.687742   4.514172   3.793571   8.364779
    47  H    5.759439   6.640425   5.435230   4.742541   8.774546
    48  H    4.772957   5.503666   4.440459   3.857048   9.100377
    49  Ca   3.393057   4.640264   3.501746   2.439358   6.268985
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505937   0.000000
    18  C    2.646509   1.384502   0.000000
    19  N    2.557483   1.404423   2.205408   0.000000
    20  C    3.698458   2.260684   2.204768   1.366198   0.000000
    21  N    3.783879   2.298337   1.416554   2.227422   1.349723
    22  H   10.882940  10.235720   9.087235  10.984677  10.411495
    23  H    9.538007   8.868970   7.662629   9.674654   9.108721
    24  H    9.311765   8.763888   7.713763   9.574131   9.139040
    25  H   10.464234   9.514854   8.267927   9.995257   9.165666
    26  H   10.271762   9.427017   8.323159   9.905753   9.199994
    27  H    8.655123   7.503674   6.168187   7.847318   6.867396
    28  H    7.793109   7.067478   6.160771   7.589364   7.108058
    29  H    5.691633   4.739970   3.875537   5.089167   4.565193
    30  H    8.486543   8.040032   6.914055   9.055623   8.702248
    31  H   10.115625   9.667552   8.546354  10.636512  10.232859
    32  H    8.810213   8.395085   7.366641   9.348283   9.026193
    33  H    9.912894   9.126347   7.829887   9.863473   9.175033
    34  H   10.204298   9.450813   8.239974  10.141733   9.488687
    35  H    7.860774   6.862567   5.489458   7.459474   6.656683
    36  H    8.478664   7.694351   6.647906   8.241895   7.654024
    37  H    6.919248   5.876066   4.894152   6.109604   5.378136
    38  H    2.196344   2.829147   3.025854   4.186867   4.915706
    39  H    2.196261   2.827229   3.059235   4.156101   4.896010
    40  H    2.175134   3.479360   4.152373   4.709019   5.739599
    41  H    1.099542   2.137402   3.348657   2.824962   4.058283
    42  H    1.099648   2.137223   3.315280   2.867129   4.078726
    43  H    3.067766   2.212342   1.079177   3.261124   3.233095
    44  H    2.839620   2.153931   3.187747   1.014698   2.123514
    45  H    4.667692   3.292508   3.257689   2.157905   1.079150
    46  O    7.810583   6.322247   5.310278   5.895730   4.551035
    47  H    8.082476   6.576912   5.703873   5.963612   4.597515
    48  H    8.602817   7.132216   6.082637   6.745144   5.416922
    49  Ca   5.991731   4.603906   3.350916   4.653924   3.538795
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.219624   0.000000
    23  H    7.846557   1.773714   0.000000
    24  H    7.991361   1.769221   1.776806   0.000000
    25  H    8.026350   2.505468   2.538219   3.102184   0.000000
    26  H    8.171640   2.503024   3.099245   2.558656   1.755968
    27  H    5.698394   4.784770   3.695400   4.587749   2.822871
    28  H    6.202336   4.243567   3.961842   2.917693   3.846116
    29  H    3.762662   6.339297   5.463749   4.978758   5.404327
    30  H    7.410017   6.793011   5.123453   6.416707   6.926504
    31  H    8.958013   7.712982   6.195942   7.669376   7.886617
    32  H    7.830432   8.518057   6.836775   8.154580   8.444063
    33  H    7.875368   6.591833   5.068688   6.729231   6.073392
    34  H    8.276745   8.338985   6.778657   8.388565   7.737110
    35  H    5.342924   5.776980   4.141575   5.413447   4.660588
    36  H    6.630844   9.703094   7.988605   9.318533   8.809140
    37  H    4.539154   9.953647   8.278949   9.302526   8.682969
    38  H    4.409581   9.976622   8.496357   8.485048   9.855517
    39  H    4.419464   9.222443   7.946981   7.587033   9.215126
    40  H    5.519220  10.846636   9.529093   9.224532  10.918714
    41  H    4.339868  11.217526   9.993237   9.583168  10.837931
    42  H    4.326465  11.834992  10.427165  10.297509  11.377519
    43  H    2.192818   8.325410   6.835857   6.958163   7.694215
    44  H    3.200810  11.912853  10.639950  10.469794  10.928794
    45  H    2.170947  10.974744   9.731445   9.782907   9.533321
    46  O    4.036274   9.203803   8.018568   8.644767   7.153279
    47  H    4.339930   9.782368   8.698745   9.196190   7.669563
    48  H    4.865243   9.435701   8.246287   9.037195   7.310989
    49  Ca   2.440037   7.790216   6.411971   6.937841   6.207788
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.904206   0.000000
    28  H    2.774723   4.216267   0.000000
    29  H    4.922628   4.248150   2.556801   0.000000
    30  H    7.931797   5.807136   7.666347   7.504584   0.000000
    31  H    9.087671   6.930451   9.196028   9.164933   1.774240
    32  H    9.541780   6.969032   9.182201   8.673696   1.775874
    33  H    7.506303   4.838660   7.919270   7.879262   2.534043
    34  H    9.171818   6.166854   9.383330   8.994542   3.097864
    35  H    5.812839   2.526121   5.638582   5.174285   3.556193
    36  H   10.024987   6.549803   9.556907   8.440386   4.102008
    37  H    9.658725   6.009922   8.745292   7.078874   5.574882
    38  H    9.859170   8.154877   7.651479   5.964062   6.696961
    39  H    8.923163   7.848689   6.476698   4.926653   7.287178
    40  H   10.670898   9.460839   8.236491   6.645426   8.195427
    41  H   10.475953   9.179323   7.866286   5.803299   9.375842
    42  H   11.271283   9.435652   8.844479   6.693211   8.927821
    43  H    7.811651   5.715094   5.751864   3.768800   5.931267
    44  H   10.771611   8.809901   8.388820   5.895040  10.016234
    45  H    9.587807   7.180101   7.617530   5.088188   9.486699
    46  O    7.837748   4.503012   7.090751   5.379744   8.173910
    47  H    8.218462   5.166524   7.403428   5.626069   9.113748
    48  H    8.178933   4.655399   7.715037   6.187259   8.204765
    49  Ca   6.745486   3.562011   5.526949   3.666103   6.383842
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770287   0.000000
    33  H    2.499678   3.098549   0.000000
    34  H    2.499123   2.557640   1.755603   0.000000
    35  H    4.710556   4.492286   2.845030   3.940502   0.000000
    36  H    4.337892   3.082414   3.831579   2.728523   4.216726
    37  H    6.407590   5.088370   5.390135   4.894904   4.247946
    38  H    8.273899   6.975232   8.459979   8.697121   6.864090
    39  H    8.994235   7.944596   8.962511   9.515337   7.057059
    40  H    9.786777   8.569427  10.070727  10.392435   8.416202
    41  H   11.045164   9.804864  10.791398  11.177921   8.626082
    42  H   10.471573   9.044549  10.379724  10.495760   8.467353
    43  H    7.603918   6.487995   7.013954   7.498248   4.801637
    44  H   11.588021  10.256920  10.858891  11.091126   8.469434
    45  H   10.959597   9.772863   9.735004  10.018505   7.180468
    46  O    9.274364   8.524887   7.315244   7.698342   4.944306
    47  H   10.244137   9.484363   8.274874   8.674314   5.857271
    48  H    9.142009   8.454449   7.083797   7.362740   4.985164
    49  Ca   7.759049   6.943733   6.142404   6.719014   3.458156
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554884   0.000000
    38  H    7.198854   6.246526   0.000000
    39  H    8.319267   7.254649   1.783129   0.000000
    40  H    8.961040   7.958553   1.767546   1.768707   0.000000
    41  H    9.519364   7.896446   3.093105   2.535991   2.491590
    42  H    8.566932   6.990211   2.534299   3.093143   2.492447
    43  H    6.127545   4.737585   2.667555   2.751379   4.014818
    44  H    9.102383   6.924743   4.759199   4.711278   4.996816
    45  H    8.146120   5.732713   5.978288   5.949095   6.762431
    46  O    6.496682   4.498891   8.115270   8.213222   9.452207
    47  H    7.428817   5.330240   8.623555   8.625400   9.850115
    48  H    6.253678   4.439633   8.765701   8.974054  10.186353
    49  Ca   5.570169   3.767435   5.988439   6.020280   7.362396
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761211   0.000000
    43  H    3.843732   3.781784   0.000000
    44  H    2.845113   2.921519   4.217598   0.000000
    45  H    4.926318   4.958263   4.250420   2.552598   0.000000
    46  O    8.348778   8.249896   5.605776   6.635272   4.249218
    47  H    8.521344   8.515885   6.136702   6.597832   4.088806
    48  H    9.199827   8.995453   6.297643   7.484812   5.113584
    49  Ca   6.606173   6.573793   3.383005   5.594162   3.837208
                   46         47         48         49
    46  O    0.000000
    47  H    0.979562   0.000000
    48  H    0.979707   1.588193   0.000000
    49  Ca   2.381971   3.081323   3.037785   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.291351   -3.231219   -1.886803
      2          6           0        3.898788   -3.624016   -0.435333
      3          6           0        2.541291   -3.109781   -0.047008
      4          6           0        2.146299   -2.021536    0.714475
      5          7           0        1.342462   -3.678567   -0.497598
      6          6           0        0.288695   -2.949749   -0.020897
      7          7           0        0.737847   -1.918095    0.725290
      8          6           0        3.354110    3.681387   -2.418266
      9          6           0        3.606203    3.513164   -0.895801
     10          6           0        2.382801    3.081860   -0.134688
     11          6           0        1.943193    1.831069    0.265036
     12          7           0        1.382344    3.962464    0.300487
     13          6           0        0.397798    3.252812    0.931716
     14          7           0        0.702331    1.937174    0.933116
     15          6           0       -4.026528    0.120163   -3.532833
     16          6           0       -4.984470   -0.032496   -2.332607
     17          6           0       -4.264654   -0.114667   -1.012395
     18          6           0       -2.927241   -0.017594   -0.667796
     19          7           0       -4.928199   -0.323551    0.207637
     20          6           0       -4.013451   -0.348475    1.222090
     21          7           0       -2.769284   -0.164506    0.732236
     22          1           0        5.288682   -3.618045   -2.121483
     23          1           0        4.311757   -2.141850   -2.009553
     24          1           0        3.592700   -3.645793   -2.624495
     25          1           0        4.638034   -3.219940    0.265050
     26          1           0        3.934266   -4.716288   -0.325779
     27          1           0        2.782131   -1.338410    1.257051
     28          1           0        1.272128   -4.506567   -1.079522
     29          1           0       -0.744183   -3.188648   -0.222310
     30          1           0        3.018264    2.740444   -2.869693
     31          1           0        4.279786    3.987122   -2.917502
     32          1           0        2.596022    4.447649   -2.622934
     33          1           0        4.391308    2.764628   -0.740012
     34          1           0        3.991280    4.454066   -0.479400
     35          1           0        2.432407    0.882599    0.105487
     36          1           0        1.390450    4.968118    0.165791
     37          1           0       -0.482889    3.706216    1.359790
     38          1           0       -3.432316    1.039395   -3.457682
     39          1           0       -3.343654   -0.734788   -3.612478
     40          1           0       -4.599976    0.173898   -4.463516
     41          1           0       -5.597751   -0.935043   -2.467841
     42          1           0       -5.682126    0.817264   -2.312395
     43          1           0       -2.091451    0.152625   -1.328934
     44          1           0       -5.930769   -0.438472    0.313738
     45          1           0       -4.277749   -0.495727    2.257961
     46          8           0       -0.462242    0.088819    4.034492
     47          1           0       -0.982651   -0.435116    4.678082
     48          1           0        0.151771    0.666897    4.533130
     49         20           0       -0.514257   -0.049338    1.657100
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1792633      0.1337896      0.1074196
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1875.7095204161 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12408 LenP2D=   47807.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.75D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001111   -0.000300    0.001802 Ang=   0.25 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11883999     A.U. after   10 cycles
            NFock= 10  Conv=0.33D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12408 LenP2D=   47807.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000045426    0.000181415    0.000578316
      3        6          -0.000158723   -0.000271080   -0.000378445
      4        6           0.000102663    0.000430270   -0.000360100
      5        7           0.000005507   -0.000088447    0.000314301
      6        6          -0.000185786    0.000324622   -0.000183489
      7        7           0.000148610   -0.000327974    0.000494570
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000042108    0.000369644   -0.000128982
     10        6          -0.000101962    0.000394498   -0.000209945
     11        6          -0.000171394   -0.001295085   -0.000475828
     12        7           0.000121290   -0.000246860    0.000358472
     13        6          -0.000572085   -0.000200290    0.000224929
     14        7           0.000490228    0.000807116    0.000297508
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000471104    0.000091114    0.000165369
     17        6           0.001623086   -0.000493130   -0.001451855
     18        6          -0.001535824    0.000021100   -0.000221663
     19        7           0.000049364    0.000158894    0.001200848
     20        6          -0.000915218    0.000163773   -0.000164261
     21        7           0.000638656   -0.000179301    0.000398544
     22        1          -0.000043959   -0.000037049   -0.000051528
     23        1           0.000005144   -0.000041116    0.000000869
     24        1           0.000002949   -0.000028346   -0.000019567
     25        1           0.000086726    0.000092866    0.000016294
     26        1           0.000112167   -0.000065698    0.000035906
     27        1           0.000013210   -0.000138321   -0.000148591
     28        1          -0.000019691   -0.000015310   -0.000116680
     29        1          -0.000032535    0.000021083    0.000065325
     30        1          -0.000041914   -0.000025798   -0.000018049
     31        1          -0.000025905    0.000015978   -0.000001113
     32        1          -0.000056754    0.000042863   -0.000025022
     33        1           0.000039744   -0.000025287    0.000026019
     34        1           0.000056137    0.000000106    0.000117791
     35        1           0.000113757    0.000224381    0.000080761
     36        1          -0.000194064   -0.000095354   -0.000238995
     37        1           0.000037629   -0.000012240    0.000068385
     38        1           0.000042330    0.000020439    0.000003961
     39        1           0.000041619   -0.000037010   -0.000021795
     40        1           0.000067401   -0.000004166   -0.000050752
     41        1           0.000055946   -0.000024679    0.000009782
     42        1           0.000041016   -0.000006439    0.000056972
     43        1           0.000103993   -0.000011328    0.000024279
     44        1          -0.000043576    0.000045599   -0.000112420
     45        1           0.000096175    0.000067177    0.000092328
     46        8          -0.000725476   -0.000901969   -0.002097271
     47        1          -0.000178563    0.000211400    0.000773797
     48        1           0.000575490    0.000400538    0.000474729
     49       20           0.000886216    0.000510857    0.000427160
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002097271 RMS     0.000411145

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000996607 RMS     0.000199987
 Search for a local minimum.
 Step number  19 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17   18   19
 DE= -1.59D-05 DEPred=-2.00D-05 R= 7.96D-01
 TightC=F SS=  1.41D+00  RLast= 7.49D-02 DXNew= 3.6199D+00 2.2464D-01
 Trust test= 7.96D-01 RLast= 7.49D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00101   0.00230   0.00230   0.00231   0.00447
     Eigenvalues ---    0.00693   0.00776   0.01267   0.01415   0.01471
     Eigenvalues ---    0.01528   0.01838   0.01847   0.01890   0.01894
     Eigenvalues ---    0.01935   0.01987   0.02110   0.02187   0.02274
     Eigenvalues ---    0.02286   0.02295   0.02557   0.02769   0.03016
     Eigenvalues ---    0.03288   0.03563   0.03813   0.03990   0.04024
     Eigenvalues ---    0.04183   0.04413   0.04776   0.05190   0.05332
     Eigenvalues ---    0.05336   0.05344   0.05355   0.05369   0.05432
     Eigenvalues ---    0.05540   0.05545   0.05557   0.07367   0.08731
     Eigenvalues ---    0.09363   0.09445   0.09456   0.09544   0.10305
     Eigenvalues ---    0.11515   0.11734   0.12005   0.12786   0.12872
     Eigenvalues ---    0.12931   0.13011   0.14895   0.15793   0.15995
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16006   0.16013   0.16019   0.16024   0.16055
     Eigenvalues ---    0.16300   0.16536   0.19194   0.20682   0.21231
     Eigenvalues ---    0.22116   0.22758   0.22867   0.23220   0.23336
     Eigenvalues ---    0.23560   0.23650   0.24101   0.24740   0.24953
     Eigenvalues ---    0.26137   0.27436   0.27456   0.28060   0.31923
     Eigenvalues ---    0.32032   0.32466   0.33709   0.33719   0.33783
     Eigenvalues ---    0.33791   0.33877   0.33906   0.34022   0.34024
     Eigenvalues ---    0.34093   0.34100   0.34115   0.34209   0.34238
     Eigenvalues ---    0.34317   0.34550   0.35725   0.36136   0.36250
     Eigenvalues ---    0.36323   0.36361   0.36414   0.39273   0.39485
     Eigenvalues ---    0.40389   0.42585   0.43016   0.43029   0.45223
     Eigenvalues ---    0.45423   0.45524   0.45575   0.45624   0.48212
     Eigenvalues ---    0.49041   0.49677   0.50072   0.52469   0.53652
     Eigenvalues ---    0.54349   0.54969   0.574421000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-2.08066744D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.01349   -0.89029   -0.51904    0.29221    0.10363
 Iteration  1 RMS(Cart)=  0.03043457 RMS(Int)=  0.00028544
 Iteration  2 RMS(Cart)=  0.00052730 RMS(Int)=  0.00001741
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00001741
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39527   0.00015   0.00002   0.00000   0.00000  -6.39527
    Y1       -5.00425   0.00009   0.00001   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00004   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00023   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.00005   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00018   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00016  -0.00002   0.00000   0.00000   9.87690
   Y15        0.52826  -0.00002  -0.00001   0.00000   0.00000   0.52826
   Z15        4.60239  -0.00003   0.00000   0.00000   0.00000   4.60239
    R1        2.93678  -0.00017   0.00012  -0.00034  -0.00023   2.93655
    R2        2.06955   0.00002   0.00009  -0.00003   0.00002   2.06958
    R3        2.07199  -0.00004  -0.00015   0.00007  -0.00006   2.07194
    R4        2.07369   0.00000  -0.00010  -0.00002  -0.00011   2.07357
    R5        2.83965   0.00021   0.00017   0.00018   0.00036   2.84001
    R6        2.07035  -0.00004  -0.00016   0.00001  -0.00015   2.07020
    R7        2.07553   0.00005  -0.00012   0.00010  -0.00003   2.07551
    R8        2.61858   0.00041   0.00019   0.00043   0.00064   2.61922
    R9        2.64814  -0.00002  -0.00018   0.00002  -0.00017   2.64797
   R10        2.66884  -0.00002  -0.00026   0.00027   0.00002   2.66886
   R11        2.03997  -0.00003  -0.00009   0.00003  -0.00006   2.03991
   R12        2.58336   0.00006   0.00025  -0.00002   0.00022   2.58359
   R13        1.91709  -0.00006  -0.00005  -0.00001  -0.00006   1.91703
   R14        2.55137  -0.00029  -0.00019  -0.00032  -0.00051   2.55086
   R15        2.03922  -0.00004  -0.00008  -0.00003  -0.00011   2.03911
   R16        4.60112   0.00019  -0.00094   0.00170   0.00078   4.60190
   R17        2.93349   0.00018   0.00030   0.00034   0.00064   2.93413
   R18        2.07177   0.00000  -0.00009   0.00007   0.00000   2.07178
   R19        2.06974   0.00002   0.00004   0.00000   0.00003   2.06976
   R20        2.07332  -0.00001  -0.00001  -0.00008  -0.00011   2.07321
   R21        2.84216   0.00016   0.00000   0.00027   0.00027   2.84242
   R22        2.07092  -0.00001  -0.00008   0.00005  -0.00003   2.07090
   R23        2.07610  -0.00007  -0.00011  -0.00012  -0.00023   2.07586
   R24        2.61678   0.00073   0.00021   0.00086   0.00110   2.61788
   R25        2.64950  -0.00042  -0.00023  -0.00060  -0.00085   2.64865
   R26        2.67069   0.00010  -0.00028   0.00037   0.00010   2.67079
   R27        2.03914  -0.00021  -0.00012  -0.00014  -0.00026   2.03888
   R28        2.58512  -0.00033   0.00014  -0.00038  -0.00026   2.58486
   R29        1.91744  -0.00012  -0.00006  -0.00010  -0.00016   1.91728
   R30        2.55193  -0.00048  -0.00031  -0.00041  -0.00072   2.55122
   R31        2.03918  -0.00002  -0.00002   0.00000  -0.00003   2.03916
   R32        4.60972   0.00013  -0.00046   0.00177   0.00133   4.61104
   R33        2.91624  -0.00003   0.00028  -0.00005   0.00022   2.91646
   R34        2.07330   0.00000  -0.00007   0.00003  -0.00004   2.07326
   R35        2.07320  -0.00001  -0.00007   0.00000  -0.00005   2.07315
   R36        2.06828   0.00001   0.00004  -0.00001   0.00001   2.06830
   R37        2.84581  -0.00011  -0.00017  -0.00020  -0.00037   2.84544
   R38        2.07783   0.00005   0.00003   0.00008   0.00011   2.07795
   R39        2.07803   0.00001  -0.00004   0.00003  -0.00001   2.07802
   R40        2.61633   0.00091   0.00034   0.00096   0.00130   2.61763
   R41        2.65397  -0.00100  -0.00048  -0.00116  -0.00164   2.65233
   R42        2.67690  -0.00072  -0.00052  -0.00084  -0.00136   2.67554
   R43        2.03935  -0.00005  -0.00010  -0.00007  -0.00017   2.03918
   R44        2.58174   0.00038   0.00016   0.00046   0.00061   2.58236
   R45        1.91750  -0.00001   0.00000   0.00000  -0.00001   1.91749
   R46        2.55061  -0.00048  -0.00004  -0.00040  -0.00044   2.55017
   R47        2.03930  -0.00010  -0.00004  -0.00013  -0.00017   2.03913
   R48        4.61100  -0.00036  -0.00017  -0.00023  -0.00040   4.61060
   R49        1.85110  -0.00074  -0.00016  -0.00064  -0.00081   1.85030
   R50        1.85138  -0.00036  -0.00062  -0.00065  -0.00127   1.85011
   R51        4.50127   0.00091  -0.00037   0.00468   0.00431   4.50558
    A1        1.91867  -0.00010   0.00003  -0.00057  -0.00052   1.91815
    A2        1.93947   0.00003   0.00002   0.00010   0.00010   1.93958
    A3        1.95148  -0.00003  -0.00007  -0.00022  -0.00029   1.95119
    A4        1.88598   0.00004  -0.00005   0.00016   0.00011   1.88609
    A5        1.87790   0.00005  -0.00038   0.00052   0.00016   1.87806
    A6        1.88804   0.00002   0.00044   0.00004   0.00046   1.88849
    A7        1.96390   0.00062  -0.00010   0.00109   0.00102   1.96492
    A8        1.91071  -0.00014   0.00002  -0.00009  -0.00007   1.91064
    A9        1.91385  -0.00021  -0.00010  -0.00052  -0.00064   1.91321
   A10        1.89457  -0.00022  -0.00012  -0.00019  -0.00031   1.89425
   A11        1.92168  -0.00022   0.00013  -0.00076  -0.00063   1.92105
   A12        1.85587   0.00015   0.00018   0.00043   0.00062   1.85649
   A13        2.30268   0.00034   0.00000   0.00054   0.00056   2.30324
   A14        2.15417  -0.00029   0.00007  -0.00070  -0.00066   2.15351
   A15        1.82513  -0.00005  -0.00006   0.00002  -0.00003   1.82510
   A16        1.92411  -0.00010   0.00002  -0.00030  -0.00028   1.92383
   A17        2.22092   0.00008   0.00035   0.00018   0.00053   2.22145
   A18        2.13792   0.00002  -0.00039   0.00004  -0.00034   2.13757
   A19        1.90808  -0.00004   0.00000   0.00003   0.00003   1.90810
   A20        2.18344   0.00003  -0.00004   0.00005   0.00000   2.18344
   A21        2.19163   0.00001   0.00004  -0.00010  -0.00006   2.19157
   A22        1.92161   0.00012  -0.00006   0.00007   0.00002   1.92162
   A23        2.15879  -0.00010  -0.00004  -0.00015  -0.00019   2.15860
   A24        2.20277  -0.00003   0.00010   0.00008   0.00018   2.20295
   A25        1.84582   0.00008   0.00009   0.00019   0.00028   1.84610
   A26        2.17974  -0.00016   0.00042  -0.00394  -0.00347   2.17627
   A27        2.24837   0.00009  -0.00039   0.00374   0.00331   2.25168
   A28        1.93968  -0.00004   0.00005   0.00000   0.00004   1.93972
   A29        1.91776  -0.00002   0.00006  -0.00027  -0.00021   1.91755
   A30        1.95072  -0.00003  -0.00039  -0.00011  -0.00050   1.95022
   A31        1.88683   0.00002   0.00007  -0.00002   0.00004   1.88687
   A32        1.88698   0.00007   0.00033   0.00032   0.00065   1.88763
   A33        1.87967   0.00001  -0.00010   0.00009   0.00000   1.87968
   A34        1.97719  -0.00007  -0.00116  -0.00019  -0.00135   1.97584
   A35        1.90687   0.00003   0.00039  -0.00003   0.00038   1.90725
   A36        1.91329  -0.00009  -0.00023  -0.00043  -0.00068   1.91261
   A37        1.89118   0.00000   0.00005   0.00036   0.00041   1.89159
   A38        1.91655   0.00010   0.00082   0.00007   0.00088   1.91743
   A39        1.85458   0.00003   0.00023   0.00026   0.00050   1.85508
   A40        2.29608   0.00058  -0.00029   0.00111   0.00085   2.29693
   A41        2.16204  -0.00051   0.00017  -0.00113  -0.00099   2.16104
   A42        1.82471  -0.00007   0.00003  -0.00002   0.00001   1.82472
   A43        1.92557  -0.00034  -0.00011  -0.00056  -0.00067   1.92490
   A44        2.22350   0.00007   0.00038  -0.00009   0.00030   2.22380
   A45        2.13406   0.00028  -0.00030   0.00063   0.00035   2.13441
   A46        1.90811   0.00014  -0.00008   0.00036   0.00029   1.90840
   A47        2.18413  -0.00005  -0.00004  -0.00009  -0.00012   2.18401
   A48        2.19094  -0.00009   0.00010  -0.00027  -0.00017   2.19077
   A49        1.92151   0.00018   0.00001  -0.00001   0.00002   1.92153
   A50        2.15611  -0.00009  -0.00009  -0.00015  -0.00025   2.15586
   A51        2.20556  -0.00009   0.00009   0.00016   0.00024   2.20579
   A52        1.84487   0.00009   0.00014   0.00023   0.00037   1.84523
   A53        2.11420  -0.00044  -0.00026  -0.00261  -0.00280   2.11140
   A54        2.32022   0.00036   0.00028   0.00271   0.00292   2.32314
   A55        1.94529   0.00002   0.00003   0.00016   0.00019   1.94548
   A56        1.94524  -0.00004  -0.00020  -0.00009  -0.00029   1.94495
   A57        1.91874  -0.00012  -0.00018  -0.00044  -0.00060   1.91814
   A58        1.89735   0.00005   0.00033   0.00027   0.00058   1.89793
   A59        1.87641   0.00003  -0.00001  -0.00006  -0.00007   1.87634
   A60        1.87827   0.00006   0.00004   0.00016   0.00021   1.87848
   A61        1.97199   0.00002  -0.00056   0.00020  -0.00036   1.97163
   A62        1.90898  -0.00001  -0.00012   0.00001  -0.00012   1.90886
   A63        1.90888  -0.00004   0.00001  -0.00016  -0.00016   1.90872
   A64        1.90671   0.00000   0.00029   0.00000   0.00028   1.90700
   A65        1.90636   0.00004   0.00055   0.00017   0.00072   1.90708
   A66        1.85741  -0.00001  -0.00013  -0.00024  -0.00037   1.85704
   A67        2.31326  -0.00063  -0.00167  -0.00127  -0.00295   2.31031
   A68        2.14582   0.00055   0.00171   0.00099   0.00270   2.14852
   A69        1.82410   0.00008  -0.00003   0.00028   0.00025   1.82435
   A70        1.92457  -0.00026  -0.00001  -0.00048  -0.00048   1.92408
   A71        2.22271   0.00003   0.00002  -0.00023  -0.00020   2.22250
   A72        2.13588   0.00023  -0.00001   0.00071   0.00069   2.13657
   A73        1.90860  -0.00008   0.00006  -0.00011  -0.00006   1.90854
   A74        2.18279   0.00015  -0.00005   0.00043   0.00038   2.18317
   A75        2.19179  -0.00007   0.00000  -0.00032  -0.00032   2.19147
   A76        1.92327   0.00003  -0.00011  -0.00011  -0.00022   1.92305
   A77        2.15467  -0.00011  -0.00003  -0.00036  -0.00038   2.15429
   A78        2.20524   0.00008   0.00014   0.00047   0.00060   2.20585
   A79        1.84424   0.00022   0.00010   0.00042   0.00052   1.84475
   A80        2.06323  -0.00006   0.00124   0.00048   0.00172   2.06496
   A81        2.37571  -0.00016  -0.00134  -0.00090  -0.00224   2.37347
   A82        1.89037   0.00051   0.00096   0.00127   0.00223   1.89260
   A83        2.23081  -0.00009  -0.00616  -0.00275  -0.00891   2.22190
   A84        2.16024  -0.00041   0.00575   0.00112   0.00686   2.16710
   A85        1.82862  -0.00039  -0.00221  -0.00076  -0.00288   1.82574
   A86        1.86918  -0.00002   0.00082  -0.00193  -0.00107   1.86811
   A87        1.99902   0.00000  -0.00013   0.00196   0.00184   2.00086
   A88        1.96802   0.00032   0.00365   0.00640   0.01006   1.97808
   A89        1.81120   0.00013   0.00017   0.00029   0.00043   1.81163
   A90        1.98365  -0.00005  -0.00224  -0.00514  -0.00738   1.97627
    D1        3.13223   0.00001  -0.00166  -0.00004  -0.00170   3.13052
    D2        1.02396  -0.00001  -0.00146  -0.00046  -0.00193   1.02203
    D3       -1.00585   0.00001  -0.00163  -0.00063  -0.00227  -1.00813
    D4        1.04521   0.00001  -0.00163   0.00006  -0.00157   1.04364
    D5       -1.06306  -0.00001  -0.00143  -0.00035  -0.00180  -1.06485
    D6       -3.09287   0.00001  -0.00160  -0.00053  -0.00214  -3.09501
    D7       -1.06638  -0.00001  -0.00215   0.00009  -0.00203  -1.06841
    D8        3.10854  -0.00004  -0.00195  -0.00032  -0.00226   3.10628
    D9        1.07873  -0.00002  -0.00213  -0.00050  -0.00260   1.07613
   D10       -1.76226  -0.00005  -0.00160   0.00974   0.00811  -1.75414
   D11        1.31825  -0.00007  -0.00141   0.00620   0.00477   1.32303
   D12        0.35525   0.00002  -0.00172   0.01019   0.00847   0.36372
   D13       -2.84742   0.00000  -0.00153   0.00666   0.00513  -2.84229
   D14        2.38022  -0.00005  -0.00150   0.01019   0.00868   2.38890
   D15       -0.82245  -0.00007  -0.00131   0.00665   0.00534  -0.81711
   D16        3.08263  -0.00003  -0.00029  -0.00040  -0.00068   3.08195
   D17       -0.08249  -0.00011  -0.00057  -0.00411  -0.00468  -0.08717
   D18       -0.00630  -0.00001  -0.00046   0.00267   0.00222  -0.00408
   D19        3.11176  -0.00009  -0.00074  -0.00104  -0.00178   3.10998
   D20       -3.09230   0.00000  -0.00012   0.00022   0.00009  -3.09220
   D21        0.05805   0.00004   0.00068   0.00243   0.00310   0.06115
   D22        0.00236   0.00000   0.00003  -0.00247  -0.00245  -0.00009
   D23       -3.13048   0.00004   0.00083  -0.00026   0.00056  -3.12991
   D24        0.00793   0.00001   0.00072  -0.00190  -0.00119   0.00674
   D25       -2.99869  -0.00003  -0.00020  -0.00218  -0.00239  -3.00108
   D26       -3.11146   0.00009   0.00097   0.00160   0.00257  -3.10889
   D27        0.16510   0.00004   0.00006   0.00131   0.00137   0.16647
   D28        0.00259   0.00000   0.00043   0.00140   0.00183   0.00441
   D29       -3.13395  -0.00001   0.00066   0.00071   0.00138  -3.13257
   D30        3.13538  -0.00003  -0.00037  -0.00082  -0.00120   3.13417
   D31       -0.00117  -0.00005  -0.00015  -0.00151  -0.00165  -0.00281
   D32       -0.00632  -0.00001  -0.00069   0.00028  -0.00040  -0.00672
   D33        2.99313   0.00001   0.00034  -0.00024   0.00014   2.99327
   D34        3.13007   0.00001  -0.00092   0.00099   0.00006   3.13012
   D35       -0.15367   0.00002   0.00011   0.00047   0.00060  -0.15307
   D36        0.73973   0.00008  -0.00228  -0.00322  -0.00552   0.73422
   D37        2.83376   0.00024   0.00123   0.00284   0.00409   2.83785
   D38       -1.23283   0.00016  -0.00113  -0.00406  -0.00516  -1.23799
   D39       -2.23486   0.00004  -0.00346  -0.00308  -0.00657  -2.24143
   D40       -0.14083   0.00020   0.00005   0.00298   0.00303  -0.13780
   D41        2.07576   0.00012  -0.00231  -0.00391  -0.00621   2.06955
   D42       -1.04573   0.00000  -0.00004   0.00036   0.00031  -1.04542
   D43        1.06433  -0.00002  -0.00047   0.00067   0.00020   1.06453
   D44        3.09009  -0.00001  -0.00010   0.00073   0.00062   3.09071
   D45       -3.13334   0.00001  -0.00020   0.00056   0.00037  -3.13297
   D46       -1.02328  -0.00001  -0.00063   0.00087   0.00026  -1.02301
   D47        1.00248  -0.00001  -0.00026   0.00093   0.00069   1.00317
   D48        1.06413   0.00004   0.00015   0.00069   0.00082   1.06495
   D49       -3.10899   0.00002  -0.00029   0.00101   0.00071  -3.10828
   D50       -1.08323   0.00002   0.00008   0.00106   0.00114  -1.08210
   D51        1.66874   0.00002  -0.00348  -0.00747  -0.01093   1.65782
   D52       -1.43947   0.00008   0.00029  -0.00554  -0.00523  -1.44469
   D53       -0.45016   0.00002  -0.00325  -0.00756  -0.01081  -0.46097
   D54        2.72482   0.00008   0.00051  -0.00563  -0.00511   2.71970
   D55       -2.46888  -0.00007  -0.00400  -0.00811  -0.01211  -2.48099
   D56        0.70610  -0.00001  -0.00023  -0.00618  -0.00641   0.69969
   D57       -3.11480   0.00015   0.00330   0.00289   0.00619  -3.10861
   D58        0.01573   0.00003   0.00386   0.00059   0.00444   0.02017
   D59       -0.00184   0.00009   0.00007   0.00121   0.00128  -0.00056
   D60        3.12869  -0.00003   0.00062  -0.00108  -0.00047   3.12822
   D61        3.11734  -0.00011  -0.00221  -0.00336  -0.00557   3.11176
   D62       -0.02347  -0.00016  -0.00333  -0.00487  -0.00821  -0.03167
   D63        0.00155  -0.00008   0.00070  -0.00189  -0.00119   0.00036
   D64       -3.13925  -0.00013  -0.00042  -0.00341  -0.00383   3.14011
   D65        0.00145  -0.00006  -0.00080  -0.00010  -0.00090   0.00056
   D66        3.05990   0.00005   0.00104   0.00359   0.00462   3.06452
   D67       -3.12974   0.00005  -0.00131   0.00206   0.00074  -3.12900
   D68       -0.07130   0.00016   0.00053   0.00576   0.00626  -0.06503
   D69       -0.00071   0.00004  -0.00125   0.00193   0.00068  -0.00003
   D70        3.13814   0.00003  -0.00026   0.00085   0.00059   3.13873
   D71        3.14009   0.00009  -0.00013   0.00346   0.00333  -3.13977
   D72       -0.00424   0.00008   0.00087   0.00238   0.00323  -0.00101
   D73       -0.00044   0.00001   0.00124  -0.00111   0.00012  -0.00031
   D74       -3.04477  -0.00006  -0.00086  -0.00504  -0.00594  -3.05071
   D75       -3.13919   0.00003   0.00021   0.00001   0.00022  -3.13897
   D76        0.09965  -0.00005  -0.00189  -0.00392  -0.00584   0.09382
   D77       -0.11819   0.00000   0.00867   0.02098   0.02962  -0.08857
   D78       -2.14494   0.00010   0.00701   0.02054   0.02760  -2.11734
   D79        1.98408  -0.00011   0.00762   0.02299   0.03061   2.01470
   D80        2.91398   0.00011   0.01106   0.02559   0.03663   2.95061
   D81        0.88723   0.00021   0.00941   0.02515   0.03461   0.92183
   D82       -1.26693   0.00000   0.01002   0.02760   0.03762  -1.22931
   D83       -1.06374  -0.00004  -0.00020  -0.00020  -0.00039  -1.06413
   D84        3.09152  -0.00004  -0.00010  -0.00034  -0.00043   3.09109
   D85        1.06366   0.00000   0.00012   0.00004   0.00018   1.06384
   D86        1.05952   0.00002   0.00010   0.00020   0.00029   1.05981
   D87       -1.06841   0.00001   0.00020   0.00006   0.00025  -1.06816
   D88       -3.09626   0.00006   0.00043   0.00044   0.00085  -3.09541
   D89        3.14063  -0.00001  -0.00009   0.00006  -0.00003   3.14060
   D90        1.01270  -0.00002   0.00002  -0.00007  -0.00007   1.01263
   D91       -1.01515   0.00003   0.00024   0.00030   0.00054  -1.01462
   D92        0.06143   0.00000   0.00149   0.00346   0.00495   0.06638
   D93       -3.08356   0.00002   0.00178   0.00336   0.00514  -3.07842
   D94        2.19063   0.00000   0.00116   0.00360   0.00476   2.19539
   D95       -0.95436   0.00002   0.00145   0.00350   0.00495  -0.94941
   D96       -2.06739   0.00001   0.00146   0.00341   0.00487  -2.06252
   D97        1.07081   0.00002   0.00175   0.00331   0.00506   1.07587
   D98        3.13963   0.00003   0.00071   0.00028   0.00099   3.14062
   D99        0.00660   0.00001   0.00039  -0.00011   0.00028   0.00688
   D100       0.00098   0.00002   0.00045   0.00037   0.00082   0.00180
   D101      -3.13205  -0.00001   0.00014  -0.00002   0.00011  -3.13194
   D102      -3.14003  -0.00002  -0.00096  -0.00033  -0.00129  -3.14132
   D103       0.00264  -0.00004  -0.00083  -0.00103  -0.00186   0.00078
   D104      -0.00103  -0.00001  -0.00074  -0.00041  -0.00115  -0.00218
   D105      -3.14154  -0.00003  -0.00061  -0.00111  -0.00172   3.13993
   D106      -0.00058  -0.00001  -0.00001  -0.00019  -0.00020  -0.00078
   D107       3.13771  -0.00003   0.00029  -0.00007   0.00022   3.13793
   D108       3.13295   0.00001   0.00029   0.00017   0.00046   3.13342
   D109      -0.01194  -0.00001   0.00059   0.00029   0.00088  -0.01106
   D110       0.00071   0.00000   0.00078   0.00031   0.00109   0.00180
   D111      -3.14133  -0.00002   0.00013  -0.00058  -0.00045   3.14140
   D112       3.14122   0.00002   0.00064   0.00102   0.00166  -3.14030
   D113      -0.00082   0.00000  -0.00001   0.00013   0.00012  -0.00070
   D114      -0.00009   0.00001  -0.00047  -0.00007  -0.00054  -0.00063
   D115      -3.13748   0.00002  -0.00085  -0.00023  -0.00109  -3.13857
   D116      -3.14121   0.00003   0.00020   0.00085   0.00105  -3.14016
   D117       0.00458   0.00005  -0.00018   0.00068   0.00051   0.00509
   D118      -1.10234   0.00023   0.00149   0.00395   0.00539  -1.09695
   D119       0.90005  -0.00008   0.00131   0.00528   0.00662   0.90666
   D120       2.95521   0.00028   0.00247   0.00662   0.00913   2.96434
   D121       2.03466   0.00021   0.00191   0.00413   0.00598   2.04064
   D122      -2.24614  -0.00011   0.00173   0.00546   0.00721  -2.23892
   D123      -0.19097   0.00026   0.00288   0.00680   0.00972  -0.18125
   D124      -1.37406  -0.00002  -0.00157   0.01782   0.01627  -1.35779
   D125       2.92629   0.00037   0.00102   0.01762   0.01859   2.94488
   D126       0.78240  -0.00009  -0.00236   0.01248   0.01015   0.79255
   D127       1.69612   0.00019   0.00954   0.01046   0.02003   1.71615
   D128      -0.28672   0.00057   0.01214   0.01027   0.02236  -0.26436
   D129      -2.43061   0.00011   0.00876   0.00513   0.01392  -2.41669
         Item               Value     Threshold  Converged?
 Maximum Force            0.000995     0.000450     NO 
 RMS     Force            0.000202     0.000300     YES
 Maximum Displacement     0.200959     0.001800     NO 
 RMS     Displacement     0.030521     0.001200     NO 
 Predicted change in Energy=-2.674085D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384231   -2.648136    3.075851
      2          6           0       -3.348979   -3.197353    1.622615
      3          6           0       -2.099301   -2.803028    0.886800
      4          6           0       -1.848166   -1.811056   -0.048086
      5          7           0       -0.851928   -3.401206    1.109794
      6          6           0        0.090876   -2.783569    0.335964
      7          7           0       -0.477439   -1.796062   -0.387889
      8          6           0       -2.046020    4.208495    2.700645
      9          6           0       -2.683085    3.901019    1.318469
     10          6           0       -1.703203    3.336883    0.326482
     11          6           0       -1.397541    2.032018   -0.024259
     12          7           0       -0.833234    4.121335   -0.443119
     13          6           0       -0.050228    3.306441   -1.213745
     14          7           0       -0.363933    2.012901   -0.987987
     15          6           0        5.226629    0.279543    2.435482
     16          6           0        5.871558   -0.018657    1.065448
     17          6           0        4.860341   -0.164811   -0.040598
     18          6           0        3.483471   -0.016562   -0.072237
     19          7           0        5.207605   -0.509996   -1.355974
     20          6           0        4.078090   -0.563698   -2.123241
     21          7           0        2.993658   -0.267102   -1.376806
     22          1           0       -4.315461   -2.950872    3.566326
     23          1           0       -3.335240   -1.552853    3.085732
     24          1           0       -2.551627   -3.033931    3.677494
     25          1           0       -4.214094   -2.818044    1.067792
     26          1           0       -3.447267   -4.291131    1.639269
     27          1           0       -2.564629   -1.141797   -0.499792
     28          1           0       -0.681774   -4.178128    1.739511
     29          1           0        1.131936   -3.066976    0.320969
     30          1           0       -1.625727    3.302388    3.152617
     31          1           0       -2.806566    4.606865    3.380714
     32          1           0       -1.245275    4.954324    2.622131
     33          1           0       -3.497721    3.179551    1.448024
     34          1           0       -3.141156    4.813415    0.912998
     35          1           0       -1.843644    1.128135    0.360539
     36          1           0       -0.794448    5.135082   -0.429356
     37          1           0        0.700152    3.673265   -1.896953
     38          1           0        4.663783    1.221126    2.417898
     39          1           0        4.552441   -0.528425    2.745651
     40          1           0        6.003762    0.374749    3.200281
     41          1           0        6.467875   -0.939839    1.135838
     42          1           0        6.574523    0.787514    0.810215
     43          1           0        2.835498    0.255667    0.746573
     44          1           0        6.151412   -0.690985   -1.681668
     45          1           0        4.084273   -0.809201   -3.173986
     46          8           0        0.002403   -0.169364   -4.072997
     47          1           0        0.339538   -0.789644   -4.751449
     48          1           0       -0.675917    0.402906   -4.486395
     49         20           0        0.590916   -0.094316   -1.763739
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553956   0.000000
     3  C    2.543026   1.502868   0.000000
     4  C    3.580389   2.639223   1.386034   0.000000
     5  N    3.293183   2.557305   1.401243   2.204939   0.000000
     6  C    4.427381   3.695848   2.258468   2.202989   1.367176
     7  N    4.601409   3.775114   2.295484   1.412297   2.227057
     8  C    6.996069   7.596475   7.242536   6.620398   7.865381
     9  C    6.816996   7.136021   6.743248   5.932315   7.531213
    10  C    6.797451   6.861835   6.178136   5.163583   6.836673
    11  C    5.954953   5.819504   4.969927   3.869477   5.577069
    12  N    8.044655   8.009957   7.163687   6.031534   7.681179
    13  C    8.060596   7.824707   6.777655   5.547984   7.143815
    14  N    6.882024   6.547708   5.451559   4.208207   5.826781
    15  C    9.117471   9.289274   8.097524   7.784050   7.228707
    16  C    9.829828   9.768974   8.445072   8.002925   7.526544
    17  C    9.157081   8.908172   7.500458   6.907550   6.665408
    18  C    8.000061   7.724787   6.312803   5.625580   5.625717
    19  N    9.901130   9.450345   7.979906   7.292958   7.152416
    20  C    9.330685   8.725189   7.227386   6.401772   6.542862
    21  N    8.134676   7.603416   6.123158   5.252861   5.549263
    22  H    1.095173   2.184686   3.480385   4.522245   4.270060
    23  H    1.096423   2.201199   2.815277   3.478343   3.672544
    24  H    1.097288   2.210205   2.836527   3.983745   3.101121
    25  H    2.179414   1.095503   2.122578   2.803003   3.412625
    26  H    2.183386   1.098312   2.144218   3.399273   2.794296
    27  H    3.965607   3.056980   2.213337   1.079474   3.260222
    28  H    3.380822   2.844217   2.151139   3.187319   1.014447
    29  H    5.306653   4.667963   3.291007   3.254926   2.160942
    30  H    6.205398   6.896168   6.529495   6.036662   7.050537
    31  H    7.284345   8.018163   7.850245   7.339271   8.550257
    32  H    7.910651   8.477880   7.994826   7.298213   8.500399
    33  H    6.051829   6.381027   6.169425   5.464937   7.100774
    34  H    7.772500   8.044821   7.687415   6.817559   8.529906
    35  H    4.899648   4.750654   3.974463   2.967464   4.696788
    36  H    8.920311   8.953529   8.151595   7.035945   8.674129
    37  H    9.020592   8.717122   7.584761   6.323766   7.842042
    38  H    8.954029   9.184759   8.017318   7.594781   7.314380
    39  H    8.221494   8.415273   7.271507   7.100555   6.335306
    40  H    9.863455  10.135221   9.006114   8.773962   8.101139
    41  H   10.185575  10.084838   8.770975   8.444954   7.722598
    42  H   10.775602  10.724507   9.387922   8.856125   8.531547
    43  H    7.248631   7.137126   5.807540   5.180690   5.205936
    44  H   10.834801  10.366175   8.895618   8.241141   8.011512
    45  H    9.910636   9.163181   7.661718   6.780030   7.031028
    46  O    8.289731   7.269145   5.996076   4.724369   6.167334
    47  H    8.864935   7.747962   6.464635   5.286866   6.526409
    48  H    8.592519   7.578068   6.416795   5.096507   6.769016
    49  Ca   6.763537   6.051364   4.647553   3.440899   4.612431
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349857   0.000000
     8  C    7.684205   6.932114   0.000000
     9  C    7.303690   6.342969   1.552676   0.000000
    10  C    6.377989   5.325406   2.552231   1.504146   0.000000
    11  C    5.053220   3.953861   3.547207   2.636039   1.385323
    12  N    7.009896   5.928341   3.370712   2.563919   1.401605
    13  C    6.285677   5.186530   4.485459   3.701022   2.259547
    14  N    4.996580   3.857616   4.610429   3.776664   2.296606
    15  C    6.337711   6.694472   8.270333   8.770768   7.862428
    16  C    6.449277   6.751380   9.123088   9.413278   8.317616
    17  C    5.454125   5.592270   8.621951   8.676480   7.448270
    18  C    4.396891   4.353741   7.491012   7.436929   6.189197
    19  N    5.849162   5.908543   9.556956   9.427231   8.086310
    20  C    5.183954   5.028222   9.140483   8.802985   7.391821
    21  N    4.206224   3.919718   7.877495   7.540765   6.160390
    22  H    5.466172   5.630259   7.560179   7.393640   7.540314
    23  H    4.562254   4.504688   5.916377   5.770030   5.846924
    24  H    4.267473   4.728838   7.325477   7.326378   7.248198
    25  H    4.366868   4.138363   7.532530   6.895842   6.688590
    26  H    4.060764   4.376598   8.679497   8.233967   7.934215
    27  H    3.231967   2.190193   6.255987   5.361912   4.635014
    28  H    2.124083   3.200285   8.551047   8.333975   7.714620
    29  H    1.079050   2.169744   8.288230   8.006394   7.003389
    30  H    6.922365   6.312523   1.096337   2.200105   2.827407
    31  H    8.502010   7.786184   1.095272   2.183190   3.486918
    32  H    8.178438   7.430848   1.097096   2.208231   2.845315
    33  H    7.047943   6.103229   2.176056   1.095871   2.122005
    34  H    8.276059   7.243816   2.181956   1.098500   2.142861
    35  H    4.363989   3.313244   3.873715   3.051422   2.213470
    36  H    8.004658   6.938514   3.495983   2.853901   2.151894
    37  H    6.859142   5.794613   5.381992   4.673018   3.291342
    38  H    6.425224   6.588477   7.350224   7.897281   7.027729
    39  H    5.549579   6.060171   8.122815   8.602886   7.741193
    40  H    7.289822   7.719673   8.930075   9.562275   8.742441
    41  H    6.686199   7.161861  10.071762  10.354098   9.258074
    42  H    7.417225   7.605294   9.465232   9.780365   8.674909
    43  H    4.115642   4.058590   6.578182   6.638555   5.501834
    44  H    6.721594   6.843736  10.507496  10.398830   9.052700
    45  H    5.671428   5.435573   9.862508   9.389647   7.933358
    46  O    5.126483   4.056651   8.321292   7.269646   5.878628
    47  H    5.469857   4.552031   9.284718   8.245148   6.854662
    48  H    5.830671   4.655384   8.247014   7.068378   5.729513
    49  Ca   3.448314   2.435218   6.737830   6.015130   4.626568
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204343   0.000000
    13  C    2.203244   1.367850   0.000000
    14  N    1.413323   2.227693   1.350046   0.000000
    15  C    7.280187   7.730953   7.093955   6.780785   0.000000
    16  C    7.631025   8.023063   7.163697   6.872058   1.543325
    17  C    6.632301   7.137917   6.126953   5.738729   2.542162
    18  C    5.293701   5.991134   4.983214   4.445204   3.068376
    19  N    7.201615   7.666437   6.498479   6.127191   3.872838
    20  C    6.412956   6.992384   5.731332   5.259204   4.776207
    21  N    5.137895   5.897054   4.697025   4.077133   4.451799
    22  H    6.799687   8.844075   8.955181   7.809954  10.137350
    23  H    5.126210   7.135071   7.272520   6.175634   8.779869
    24  H    6.379556   8.433870   8.389371   7.212713   8.545347
    25  H    5.713900   7.865625   7.749356   6.510606  10.029600
    26  H    6.852074   9.052021   8.797878   7.493346   9.836741
    27  H    3.414869   5.540893   5.159337   3.877307   8.446285
    28  H    6.495316   8.583001   8.070896   6.772674   7.434005
    29  H    5.702384   7.491164   6.661329   5.454919   5.695337
    30  H    3.429059   3.772007   4.641911   4.516581   7.523739
    31  H    4.495445   4.330298   5.513398   5.637433   9.173406
    32  H    3.945432   3.203031   4.342534   4.739376   7.985860
    33  H    2.809840   3.400422   4.357330   4.137130   9.246588
    34  H    3.413914   2.764875   4.043246   4.378308   9.638141
    35  H    1.078926   3.259761   3.231057   2.188807   7.417159
    36  H    3.186978   1.014582   2.124396   3.200848   8.248450
    37  H    3.255916   2.160016   1.079075   2.171476   7.125752
    38  H    6.584933   6.842063   6.305496   6.124124   1.097124
    39  H    7.044896   7.797051   7.181057   6.676011   1.097063
    40  H    8.241571   8.605566   8.045449   7.795683   1.094495
    41  H    8.487788   9.023014   8.126322   7.739697   2.171788
    42  H    8.111655   8.219493   7.370804   7.271677   2.171715
    43  H    4.654915   5.460618   4.634381   4.041402   2.927539
    44  H    8.194416   8.571913   7.393153   7.088153   4.329905
    45  H    6.931349   7.479953   6.154280   5.703455   5.827218
    46  O    4.816451   5.681936   4.501034   3.796547   8.357891
    47  H    5.772828   6.637379   5.426341   4.744763   8.756642
    48  H    4.804728   5.495411   4.419529   3.863713   9.097672
    49  Ca   3.391320   4.641546   3.504099   2.440060   6.266024
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505742   0.000000
    18  C    2.645240   1.385189   0.000000
    19  N    2.558424   1.403553   2.205470   0.000000
    20  C    3.698829   2.260183   2.204437   1.366523   0.000000
    21  N    3.782676   2.297917   1.415834   2.227329   1.349492
    22  H   10.891632  10.245359   9.092450  10.994349  10.417364
    23  H    9.549892   8.880774   7.669927   9.684860   9.114235
    24  H    9.320124   8.774584   7.719288   9.587061   9.148974
    25  H   10.466946   9.519115   8.270458   9.998507   9.166520
    26  H   10.267609   9.426813   8.320836   9.908343   9.202240
    27  H    8.653362   7.503035   6.166722   7.844733   6.862616
    28  H    7.791131   7.070399   6.160384   7.597500   7.116267
    29  H    5.684234   4.738596   3.871608   5.095229   4.573881
    30  H    8.461377   8.017928   6.893404   9.030842   8.678412
    31  H   10.102759   9.656900   8.536012  10.622872  10.218939
    32  H    8.820608   8.400846   7.370914   9.344719   9.016947
    33  H    9.907486   9.124579   7.827092   9.861940   9.173808
    34  H   10.227471   9.471854   8.257424  10.158186   9.499978
    35  H    7.831754   6.839300   5.465874   7.439758   6.640662
    36  H    8.557518   7.759938   6.705786   8.291573   7.686805
    37  H    7.010674   5.956850   4.969032   6.173287   5.423424
    38  H    2.196566   2.829074   3.020891   4.187438   4.914323
    39  H    2.196137   2.826695   3.056991   4.153663   4.892072
    40  H    2.174801   3.478769   4.149020   4.709151   5.738361
    41  H    1.099602   2.137484   3.349411   2.825274   4.058836
    42  H    1.099643   2.137575   3.313588   2.871302   4.082048
    43  H    3.065060   2.212787   1.079087   3.260956   3.232835
    44  H    2.842005   2.153331   3.187950   1.014694   2.123641
    45  H    4.668206   3.291754   3.257313   2.157908   1.079063
    46  O    7.802135   6.313464   5.305399   5.881528   4.535226
    47  H    8.064363   6.558978   5.690078   5.941845   4.575510
    48  H    8.594772   7.123030   6.079576   6.726719   5.396239
    49  Ca   5.991261   4.604582   3.351730   4.653265   3.536939
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.222819   0.000000
    23  H    7.849990   1.773770   0.000000
    24  H    7.996966   1.769285   1.777026   0.000000
    25  H    8.027145   2.504114   2.538735   3.101765   0.000000
    26  H    8.171598   2.502720   3.098866   2.556772   1.756302
    27  H    5.694628   4.782414   3.690365   4.585855   2.826281
    28  H    6.206155   4.248187   3.968030   2.925972   3.844258
    29  H    3.766662   6.341921   5.467371   4.983572   5.403679
    30  H    7.388887   6.819757   5.147842   6.425086   6.964613
    31  H    8.946068   7.709124   6.189397   7.650806   7.903165
    32  H    7.824534   8.532858   6.850273   8.162878   8.464016
    33  H    7.873822   6.537429   5.010403   6.668807   6.052183
    34  H    8.287990   8.288744   6.729622   8.340912   7.708069
    35  H    5.325837   5.746760   4.103564   5.369006   4.657421
    36  H    6.665658   9.682234   7.971195   9.310567   8.785650
    37  H    4.588814   9.943992   8.271871   9.307793   8.664677
    38  H    4.404988   9.967511   8.492664   8.470787   9.846542
    39  H    4.415059   9.229379   7.961194   7.590367   9.214646
    40  H    5.515653  10.848046   9.536547   9.221795  10.915403
    41  H    4.340062  11.235296  10.013938   9.601909  10.846048
    42  H    4.326416  11.839064  10.433537  10.301036  11.378078
    43  H    2.192496   8.328813   6.842545   6.959373   7.697249
    44  H    3.200629  11.924930  10.652112  10.485843  10.932869
    45  H    2.170984  10.980624   9.735824   9.794252   9.533679
    46  O    4.028226   9.205432   8.018809   8.648637   7.156959
    47  H    4.324999   9.773704   8.689527   9.189273   7.662476
    48  H    4.856360   9.452006   8.260393   9.054237   7.330908
    49  Ca   2.439824   7.787300   6.407761   6.937141   6.206802
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.908061   0.000000
    28  H    2.769615   4.216507   0.000000
    29  H    4.919915   4.247888   2.556651   0.000000
    30  H    7.954229   5.828585   7.671117   7.496115   0.000000
    31  H    9.089415   6.940027   9.186098   9.152140   1.774279
    32  H    9.554749   6.974940   9.192293   8.676851   1.776247
    33  H    7.473300   4.831014   7.883525   7.856403   2.534775
    34  H    9.138595   6.147593   9.358393   8.983895   3.097680
    35  H    5.794411   2.532307   5.604278   5.143403   3.545499
    36  H   10.008504   6.522094   9.563083   8.458587   4.108567
    37  H    9.650780   5.982948   8.762304   7.108901   5.571842
    38  H    9.837701   8.145321   7.628049   5.937918   6.665539
    39  H    8.909397   7.846133   6.459850   4.901345   7.280832
    40  H   10.655005   9.455568   8.219424   6.623489   8.172053
    41  H   10.478294   9.181623   7.872003   5.801808   9.357900
    42  H   11.265710   9.431991   8.841665   6.687168   8.891319
    43  H    7.806627   5.715567   5.745927   3.758088   5.913890
    44  H   10.776098   8.807351   8.399825   5.903476   9.990057
    45  H    9.592463   7.174248   7.629373   5.101819   9.462303
    46  O    7.843415   4.505892   7.093908   5.383209   8.180059
    47  H    8.212282   5.160889   7.393069   5.616365   9.114891
    48  H    8.199885   4.674007   7.729671   6.198319   8.225791
    49  Ca   6.745416   3.556999   5.529017   3.670888   6.373513
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770256   0.000000
    33  H    2.500042   3.098687   0.000000
    34  H    2.498847   2.556434   1.755820   0.000000
    35  H    4.706403   4.484703   2.850772   3.945888   0.000000
    36  H    4.340997   3.089901   3.828360   2.722576   4.216677
    37  H    6.404877   5.084085   5.390247   4.894018   4.247923
    38  H    8.258109   6.992528   8.449037   8.722748   6.825539
    39  H    8.996081   7.980558   8.957568   9.543861   7.024446
    40  H    9.775747   8.593911  10.060591  10.419354   8.379349
    41  H   11.037239   9.820536  10.787954  11.201922   8.599939
    42  H   10.449868   9.044036  10.372017  10.517265   8.437047
    43  H    7.596348   6.499831   7.010763   7.518055   4.775415
    44  H   11.573257  10.251984  10.857338  11.107769   8.449895
    45  H   10.944475   9.757934   9.734462  10.026169   7.168427
    46  O    9.287651   8.522535   7.344914   7.718172   4.974699
    47  H   10.254381   9.480215   8.301357   8.694564   5.880185
    48  H    9.170841   8.459948   7.133699   7.394825   5.038086
    49  Ca   7.753024   6.935144   6.144150   6.721540   3.454566
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.554326   0.000000
    38  H    7.295081   6.351481   0.000000
    39  H    8.411017   7.351742   1.783465   0.000000
    40  H    9.058184   8.061655   1.767489   1.768826   0.000000
    41  H    9.596658   7.984059   3.093250   2.535676   2.491078
    42  H    8.645208   7.082695   2.534480   3.092964   2.491698
    43  H    6.194191   4.819534   2.658583   2.749365   4.009084
    44  H    9.151848   6.986363   4.761896   4.710021   4.999102
    45  H    8.165135   5.759826   5.977226   5.944756   6.761469
    46  O    6.484461   4.470773   8.111328   8.205226   9.445260
    47  H    7.420835   5.309966   8.610565   8.603679   9.832052
    48  H    6.234349   4.392496   8.766478   8.972491  10.183511
    49  Ca   5.571931   3.771518   5.983705   6.018034   7.359376
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.761009   0.000000
    43  H    3.843817   3.777197   0.000000
    44  H    2.846123   2.928219   4.217557   0.000000
    45  H    4.926785   4.962328   4.250196   2.552263   0.000000
    46  O    8.338341   8.243430   5.606722   6.618221   4.228390
    47  H    8.499366   8.502621   6.127865   6.573519   4.063473
    48  H    9.189463   8.987262   6.303623   7.461602   5.084391
    49  Ca   6.607655   6.573159   3.385603   5.593019   3.834501
                   46         47         48         49
    46  O    0.000000
    47  H    0.979135   0.000000
    48  H    0.979034   1.588577   0.000000
    49  Ca   2.384251   3.077837   3.043838   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.277327   -3.257334   -1.861021
      2          6           0        3.872929   -3.647221   -0.412150
      3          6           0        2.517565   -3.122143   -0.030190
      4          6           0        2.126698   -2.026473    0.723348
      5          7           0        1.316889   -3.684785   -0.483287
      6          6           0        0.265929   -2.947428   -0.013226
      7          7           0        0.718830   -1.914854    0.728923
      8          6           0        3.356366    3.652904   -2.448761
      9          6           0        3.637470    3.465853   -0.933242
     10          6           0        2.420470    3.054046   -0.151077
     11          6           0        1.954909    1.808560    0.237685
     12          7           0        1.452503    3.953439    0.316503
     13          6           0        0.460410    3.260342    0.953984
     14          7           0        0.729132    1.937541    0.929290
     15          6           0       -4.032553    0.100083   -3.534918
     16          6           0       -4.992905   -0.022283   -2.333002
     17          6           0       -4.274291   -0.094931   -1.011800
     18          6           0       -2.934504   -0.005266   -0.671681
     19          7           0       -4.936258   -0.282947    0.211478
     20          6           0       -4.018888   -0.304923    1.224067
     21          7           0       -2.774749   -0.137469    0.728885
     22          1           0        5.273457   -3.651310   -2.088859
     23          1           0        4.306212   -2.168187   -1.983774
     24          1           0        3.580550   -3.667521   -2.602836
     25          1           0        4.611562   -3.249882    0.292598
     26          1           0        3.898094   -4.739869   -0.303637
     27          1           0        2.764251   -1.345460    1.266498
     28          1           0        1.243316   -4.515813   -1.060420
     29          1           0       -0.767613   -3.181277   -0.216830
     30          1           0        2.990422    2.723472   -2.900642
     31          1           0        4.277687    3.942835   -2.965219
     32          1           0        2.611344    4.437568   -2.630039
     33          1           0        4.409325    2.699360   -0.800352
     34          1           0        4.051178    4.394927   -0.518069
     35          1           0        2.415028    0.850104    0.054011
     36          1           0        1.486665    4.960726    0.199959
     37          1           0       -0.399926    3.730417    1.404823
     38          1           0       -3.426256    1.012373   -3.473176
     39          1           0       -3.361556   -0.765275   -3.601734
     40          1           0       -4.605500    0.147950   -4.466239
     41          1           0       -5.618225   -0.918427   -2.455592
     42          1           0       -5.679381    0.836737   -2.325932
     43          1           0       -2.099252    0.149630   -1.337106
     44          1           0       -5.939613   -0.386410    0.321833
     45          1           0       -4.282268   -0.437084    2.262113
     46          8           0       -0.481253    0.113149    4.030956
     47          1           0       -1.006088   -0.416139    4.665863
     48          1           0        0.121469    0.695441    4.537089
     49         20           0       -0.518544   -0.031164    1.651369
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1795578      0.1334799      0.1073758
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1875.5595300856 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47815.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990    0.002631   -0.000087    0.003656 Ang=   0.52 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11889478     A.U. after   10 cycles
            NFock= 10  Conv=0.52D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47815.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000082989    0.000156588    0.000400903
      3        6          -0.000101161    0.000117055   -0.000104115
      4        6          -0.000020777   -0.000009184   -0.000393853
      5        7           0.000051675   -0.000204087    0.000018744
      6        6          -0.000120423    0.000239503    0.000064948
      7        7           0.000097356   -0.000098430    0.000364296
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000027871    0.000236829   -0.000075596
     10        6          -0.000134088   -0.000001005   -0.000129180
     11        6          -0.000096297   -0.000703776   -0.000240644
     12        7           0.000211213   -0.000074355    0.000276965
     13        6          -0.000487635   -0.000007347    0.000048948
     14        7           0.000352709    0.000381167    0.000204027
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000264103    0.000052593    0.000151894
     17        6           0.000789491   -0.000145180   -0.000837121
     18        6          -0.000871192   -0.000144103   -0.000110393
     19        7           0.000068845   -0.000022595    0.000830596
     20        6          -0.000554635    0.000293470   -0.000204076
     21        7           0.000287586   -0.000200210    0.000175126
     22        1          -0.000030771   -0.000023407   -0.000029342
     23        1           0.000015555   -0.000025470    0.000020344
     24        1           0.000028689    0.000005748    0.000015088
     25        1           0.000018481    0.000064793    0.000000067
     26        1           0.000042736   -0.000065839   -0.000017675
     27        1          -0.000014879   -0.000065467   -0.000071514
     28        1          -0.000012988   -0.000021543   -0.000075454
     29        1           0.000011598    0.000032448    0.000060072
     30        1          -0.000023019   -0.000000480   -0.000018763
     31        1          -0.000026140    0.000008938    0.000008512
     32        1          -0.000013223    0.000023102   -0.000006210
     33        1           0.000024012   -0.000005750    0.000053546
     34        1           0.000025596    0.000001638    0.000018607
     35        1           0.000072185    0.000118519    0.000078416
     36        1          -0.000113128   -0.000035567   -0.000137296
     37        1           0.000051071   -0.000010075    0.000058291
     38        1           0.000018687    0.000008721    0.000002080
     39        1           0.000013009   -0.000007966   -0.000002696
     40        1           0.000036678   -0.000001114   -0.000020207
     41        1           0.000030930   -0.000007376   -0.000000367
     42        1           0.000032661    0.000007226    0.000016719
     43        1           0.000062907   -0.000005038    0.000032354
     44        1          -0.000040750   -0.000002893   -0.000088048
     45        1           0.000069340    0.000035669    0.000046190
     46        8          -0.000096902   -0.001041804   -0.001246787
     47        1          -0.000270321    0.000071734    0.000330629
     48        1           0.000154223    0.000601009    0.000251443
     49       20           0.000679486    0.000562988    0.000293996
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001246787 RMS     0.000258138

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000708000 RMS     0.000132420
 Search for a local minimum.
 Step number  20 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
 DE= -5.48D-05 DEPred=-2.67D-05 R= 2.05D+00
 TightC=F SS=  1.41D+00  RLast= 1.03D-01 DXNew= 3.6199D+00 3.0936D-01
 Trust test= 2.05D+00 RLast= 1.03D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00107   0.00230   0.00230   0.00231   0.00413
     Eigenvalues ---    0.00645   0.00775   0.00904   0.01413   0.01454
     Eigenvalues ---    0.01519   0.01829   0.01848   0.01857   0.01899
     Eigenvalues ---    0.01932   0.01985   0.02112   0.02189   0.02273
     Eigenvalues ---    0.02284   0.02296   0.02517   0.02772   0.03015
     Eigenvalues ---    0.03299   0.03568   0.03945   0.03999   0.04044
     Eigenvalues ---    0.04262   0.04373   0.04798   0.05135   0.05332
     Eigenvalues ---    0.05338   0.05344   0.05346   0.05367   0.05446
     Eigenvalues ---    0.05544   0.05550   0.05563   0.07378   0.08518
     Eigenvalues ---    0.09370   0.09394   0.09454   0.09537   0.10331
     Eigenvalues ---    0.10985   0.11733   0.11912   0.12863   0.12890
     Eigenvalues ---    0.12929   0.14196   0.15217   0.15445   0.15973
     Eigenvalues ---    0.15994   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16008   0.16012   0.16017   0.16039   0.16053
     Eigenvalues ---    0.16130   0.16453   0.19125   0.20853   0.21359
     Eigenvalues ---    0.22175   0.22733   0.22832   0.23182   0.23314
     Eigenvalues ---    0.23429   0.23597   0.23985   0.24335   0.24953
     Eigenvalues ---    0.25370   0.27379   0.27449   0.28062   0.31929
     Eigenvalues ---    0.32034   0.32380   0.33711   0.33718   0.33776
     Eigenvalues ---    0.33794   0.33887   0.33913   0.34022   0.34025
     Eigenvalues ---    0.34093   0.34100   0.34115   0.34209   0.34237
     Eigenvalues ---    0.34323   0.34559   0.35725   0.36129   0.36238
     Eigenvalues ---    0.36323   0.36362   0.36410   0.39174   0.39344
     Eigenvalues ---    0.40282   0.42620   0.42750   0.43026   0.45222
     Eigenvalues ---    0.45419   0.45541   0.45550   0.45581   0.46287
     Eigenvalues ---    0.49119   0.49471   0.49744   0.52850   0.52902
     Eigenvalues ---    0.54345   0.54740   0.572601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-1.60279382D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.46911   -1.28701   -0.07675   -0.30964    0.20429
 Iteration  1 RMS(Cart)=  0.05466435 RMS(Int)=  0.00084817
 Iteration  2 RMS(Cart)=  0.00158062 RMS(Int)=  0.00004949
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00004949
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39527   0.00012   0.00001   0.00000   0.00000  -6.39527
    Y1       -5.00425   0.00012   0.00001   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00007   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642  -0.00008   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.00003   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348  -0.00008   0.00000   0.00000   0.00000   5.10348
   X15        9.87690   0.00002  -0.00001   0.00000   0.00000   9.87690
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239   0.00002   0.00000   0.00000   0.00000   4.60239
    R1        2.93655  -0.00012  -0.00035  -0.00012  -0.00044   2.93611
    R2        2.06958   0.00002   0.00006   0.00000   0.00007   2.06964
    R3        2.07194  -0.00002  -0.00013   0.00000  -0.00018   2.07176
    R4        2.07357   0.00003  -0.00018   0.00005  -0.00010   2.07347
    R5        2.84001   0.00013   0.00059   0.00005   0.00062   2.84063
    R6        2.07020   0.00001  -0.00024   0.00010  -0.00015   2.07005
    R7        2.07551   0.00006  -0.00005   0.00009   0.00004   2.07555
    R8        2.61922   0.00018   0.00099  -0.00009   0.00084   2.62006
    R9        2.64797   0.00006  -0.00026   0.00007  -0.00017   2.64780
   R10        2.66886   0.00004  -0.00002   0.00021   0.00015   2.66901
   R11        2.03991   0.00000  -0.00010   0.00007  -0.00003   2.03988
   R12        2.58359  -0.00002   0.00038  -0.00007   0.00034   2.58393
   R13        1.91703  -0.00003  -0.00010   0.00001  -0.00009   1.91694
   R14        2.55086  -0.00013  -0.00081  -0.00010  -0.00091   2.54995
   R15        2.03911   0.00000  -0.00017   0.00005  -0.00013   2.03898
   R16        4.60190   0.00015   0.00116   0.00038   0.00149   4.60338
   R17        2.93413   0.00007   0.00103  -0.00002   0.00100   2.93513
   R18        2.07178  -0.00002  -0.00003  -0.00007  -0.00017   2.07161
   R19        2.06976   0.00003   0.00006   0.00006   0.00015   2.06992
   R20        2.07321   0.00001  -0.00015   0.00002  -0.00009   2.07312
   R21        2.84242   0.00009   0.00040  -0.00007   0.00029   2.84272
   R22        2.07090  -0.00001  -0.00005  -0.00005  -0.00010   2.07079
   R23        2.07586  -0.00002  -0.00037   0.00006  -0.00032   2.07555
   R24        2.61788   0.00035   0.00169  -0.00014   0.00144   2.61932
   R25        2.64865  -0.00017  -0.00130   0.00008  -0.00118   2.64747
   R26        2.67079   0.00010   0.00014  -0.00003   0.00005   2.67084
   R27        2.03888  -0.00010  -0.00043   0.00025  -0.00018   2.03869
   R28        2.58486  -0.00022  -0.00040   0.00005  -0.00030   2.58456
   R29        1.91728  -0.00004  -0.00026   0.00010  -0.00016   1.91712
   R30        2.55122  -0.00019  -0.00115   0.00011  -0.00104   2.55017
   R31        2.03916   0.00000  -0.00004   0.00000  -0.00004   2.03912
   R32        4.61104   0.00006   0.00199  -0.00021   0.00170   4.61274
   R33        2.91646  -0.00006   0.00036  -0.00007   0.00031   2.91677
   R34        2.07326   0.00000  -0.00007  -0.00001  -0.00010   2.07316
   R35        2.07315   0.00000  -0.00009  -0.00002  -0.00009   2.07305
   R36        2.06830   0.00001   0.00003   0.00003   0.00007   2.06836
   R37        2.84544   0.00000  -0.00060   0.00014  -0.00047   2.84497
   R38        2.07795   0.00002   0.00018  -0.00001   0.00017   2.07812
   R39        2.07802   0.00002  -0.00002   0.00009   0.00007   2.07810
   R40        2.61763   0.00046   0.00210  -0.00024   0.00183   2.61946
   R41        2.65233  -0.00057  -0.00263  -0.00030  -0.00292   2.64941
   R42        2.67554  -0.00037  -0.00219  -0.00011  -0.00232   2.67322
   R43        2.03918  -0.00001  -0.00027   0.00002  -0.00025   2.03893
   R44        2.58236   0.00027   0.00097   0.00043   0.00141   2.58377
   R45        1.91749  -0.00001  -0.00001   0.00000  -0.00001   1.91749
   R46        2.55017  -0.00030  -0.00068  -0.00016  -0.00083   2.54933
   R47        2.03913  -0.00005  -0.00026   0.00003  -0.00023   2.03890
   R48        4.61060  -0.00033  -0.00080  -0.00153  -0.00236   4.60824
   R49        1.85030  -0.00037  -0.00131   0.00029  -0.00102   1.84928
   R50        1.85011   0.00014  -0.00204   0.00075  -0.00129   1.84882
   R51        4.50558   0.00071   0.00680   0.00298   0.00978   4.51536
    A1        1.91815  -0.00007  -0.00082  -0.00011  -0.00096   1.91720
    A2        1.93958   0.00004   0.00019   0.00017   0.00038   1.93996
    A3        1.95119   0.00001  -0.00043   0.00030  -0.00016   1.95103
    A4        1.88609   0.00002   0.00017  -0.00010   0.00010   1.88619
    A5        1.87806   0.00003   0.00017   0.00004   0.00019   1.87825
    A6        1.88849  -0.00002   0.00076  -0.00032   0.00047   1.88896
    A7        1.96492   0.00042   0.00166  -0.00002   0.00157   1.96650
    A8        1.91064  -0.00008  -0.00010   0.00036   0.00024   1.91088
    A9        1.91321  -0.00013  -0.00101  -0.00015  -0.00110   1.91211
   A10        1.89425  -0.00014  -0.00053   0.00036  -0.00015   1.89410
   A11        1.92105  -0.00016  -0.00103  -0.00020  -0.00121   1.91984
   A12        1.85649   0.00008   0.00098  -0.00037   0.00061   1.85710
   A13        2.30324   0.00025   0.00086   0.00063   0.00141   2.30465
   A14        2.15351  -0.00022  -0.00099  -0.00054  -0.00146   2.15205
   A15        1.82510  -0.00002  -0.00006   0.00002  -0.00004   1.82506
   A16        1.92383  -0.00006  -0.00044   0.00001  -0.00042   1.92341
   A17        2.22145   0.00003   0.00086   0.00009   0.00093   2.22238
   A18        2.13757   0.00003  -0.00055  -0.00004  -0.00060   2.13697
   A19        1.90810  -0.00002   0.00005  -0.00007  -0.00003   1.90807
   A20        2.18344   0.00002   0.00000  -0.00004  -0.00004   2.18341
   A21        2.19157   0.00001  -0.00010   0.00013   0.00003   2.19161
   A22        1.92162   0.00008  -0.00002   0.00016   0.00011   1.92174
   A23        2.15860  -0.00005  -0.00030   0.00009  -0.00019   2.15841
   A24        2.20295  -0.00002   0.00032  -0.00026   0.00008   2.20303
   A25        1.84610   0.00003   0.00047  -0.00012   0.00037   1.84647
   A26        2.17627  -0.00004  -0.00502  -0.00156  -0.00675   2.16952
   A27        2.25168   0.00001   0.00478   0.00179   0.00670   2.25838
   A28        1.93972  -0.00002   0.00007  -0.00007   0.00004   1.93976
   A29        1.91755  -0.00001  -0.00033   0.00001  -0.00033   1.91722
   A30        1.95022   0.00000  -0.00081  -0.00006  -0.00088   1.94934
   A31        1.88687   0.00001   0.00008   0.00000   0.00010   1.88697
   A32        1.88763   0.00003   0.00105  -0.00005   0.00102   1.88865
   A33        1.87968   0.00000  -0.00003   0.00018   0.00009   1.87977
   A34        1.97584   0.00005  -0.00224  -0.00015  -0.00248   1.97336
   A35        1.90725  -0.00003   0.00064  -0.00016   0.00046   1.90770
   A36        1.91261  -0.00005  -0.00109   0.00007  -0.00094   1.91167
   A37        1.89159   0.00001   0.00065   0.00074   0.00142   1.89301
   A38        1.91743  -0.00001   0.00145  -0.00051   0.00096   1.91839
   A39        1.85508   0.00003   0.00081   0.00002   0.00082   1.85590
   A40        2.29693   0.00044   0.00128   0.00088   0.00200   2.29893
   A41        2.16104  -0.00043  -0.00152  -0.00108  -0.00249   2.15856
   A42        1.82472  -0.00001   0.00002   0.00018   0.00019   1.82491
   A43        1.92490  -0.00020  -0.00109   0.00001  -0.00103   1.92387
   A44        2.22380   0.00003   0.00049   0.00018   0.00065   2.22446
   A45        2.13441   0.00017   0.00056  -0.00017   0.00036   2.13478
   A46        1.90840   0.00006   0.00047  -0.00025   0.00020   1.90860
   A47        2.18401  -0.00002  -0.00020   0.00003  -0.00017   2.18384
   A48        2.19077  -0.00004  -0.00028   0.00022  -0.00007   2.19071
   A49        1.92153   0.00011  -0.00003   0.00016   0.00009   1.92162
   A50        2.15586  -0.00005  -0.00037   0.00005  -0.00030   2.15556
   A51        2.20579  -0.00006   0.00041  -0.00020   0.00022   2.20601
   A52        1.84523   0.00004   0.00064  -0.00010   0.00055   1.84579
   A53        2.11140  -0.00035  -0.00446  -0.00040  -0.00517   2.10624
   A54        2.32314   0.00031   0.00459   0.00062   0.00543   2.32857
   A55        1.94548   0.00001   0.00030  -0.00008   0.00023   1.94571
   A56        1.94495   0.00000  -0.00047   0.00022  -0.00027   1.94468
   A57        1.91814  -0.00006  -0.00098   0.00007  -0.00091   1.91723
   A58        1.89793   0.00001   0.00096  -0.00017   0.00080   1.89873
   A59        1.87634   0.00002  -0.00010  -0.00007  -0.00016   1.87617
   A60        1.87848   0.00002   0.00032   0.00003   0.00034   1.87881
   A61        1.97163   0.00010  -0.00062   0.00019  -0.00047   1.97116
   A62        1.90886  -0.00002  -0.00021   0.00026   0.00008   1.90894
   A63        1.90872  -0.00004  -0.00025  -0.00015  -0.00040   1.90832
   A64        1.90700  -0.00003   0.00045   0.00021   0.00067   1.90767
   A65        1.90708  -0.00001   0.00121  -0.00031   0.00091   1.90799
   A66        1.85704   0.00000  -0.00059  -0.00023  -0.00082   1.85622
   A67        2.31031  -0.00024  -0.00480  -0.00017  -0.00503   2.30528
   A68        2.14852   0.00021   0.00439   0.00039   0.00484   2.15335
   A69        1.82435   0.00004   0.00042  -0.00022   0.00019   1.82455
   A70        1.92408  -0.00014  -0.00080   0.00021  -0.00058   1.92350
   A71        2.22250   0.00000  -0.00030  -0.00026  -0.00057   2.22193
   A72        2.13657   0.00014   0.00111   0.00004   0.00115   2.13772
   A73        1.90854  -0.00001  -0.00011   0.00032   0.00020   1.90874
   A74        2.18317   0.00010   0.00061   0.00021   0.00082   2.18400
   A75        2.19147  -0.00009  -0.00050  -0.00053  -0.00103   2.19045
   A76        1.92305  -0.00003  -0.00035  -0.00042  -0.00079   1.92226
   A77        2.15429  -0.00005  -0.00061   0.00003  -0.00058   2.15371
   A78        2.20585   0.00008   0.00096   0.00039   0.00136   2.20721
   A79        1.84475   0.00015   0.00084   0.00012   0.00097   1.84573
   A80        2.06496  -0.00014   0.00283  -0.00153   0.00121   2.06616
   A81        2.37347  -0.00001  -0.00366   0.00140  -0.00218   2.37129
   A82        1.89260   0.00031   0.00366   0.00012   0.00377   1.89636
   A83        2.22190   0.00023  -0.01380  -0.00232  -0.01613   2.20578
   A84        2.16710  -0.00054   0.01050   0.00225   0.01274   2.17984
   A85        1.82574  -0.00028  -0.00489  -0.00181  -0.00691   1.81882
   A86        1.86811  -0.00003  -0.00126  -0.00309  -0.00426   1.86385
   A87        2.00086  -0.00009   0.00282  -0.00289  -0.00006   2.00080
   A88        1.97808   0.00018   0.01565   0.00129   0.01695   1.99503
   A89        1.81163   0.00015   0.00068   0.00269   0.00351   1.81515
   A90        1.97627   0.00004  -0.01153   0.00360  -0.00804   1.96823
    D1        3.13052   0.00002  -0.00288   0.00160  -0.00126   3.12927
    D2        1.02203  -0.00002  -0.00323   0.00091  -0.00228   1.01975
    D3       -1.00813   0.00001  -0.00378   0.00123  -0.00252  -1.01065
    D4        1.04364   0.00002  -0.00268   0.00170  -0.00100   1.04264
    D5       -1.06485  -0.00002  -0.00303   0.00100  -0.00202  -1.06687
    D6       -3.09501   0.00001  -0.00358   0.00132  -0.00226  -3.09727
    D7       -1.06841   0.00001  -0.00349   0.00177  -0.00176  -1.07016
    D8        3.10628  -0.00002  -0.00384   0.00108  -0.00278   3.10351
    D9        1.07613   0.00000  -0.00439   0.00140  -0.00302   1.07311
   D10       -1.75414  -0.00009   0.01101  -0.00538   0.00570  -1.74845
   D11        1.32303  -0.00005   0.00630  -0.00287   0.00348   1.32651
   D12        0.36372  -0.00003   0.01158  -0.00468   0.00692   0.37063
   D13       -2.84229   0.00002   0.00687  -0.00218   0.00470  -2.83760
   D14        2.38890  -0.00010   0.01189  -0.00503   0.00689   2.39580
   D15       -0.81711  -0.00005   0.00719  -0.00252   0.00467  -0.81244
   D16        3.08195  -0.00004  -0.00118  -0.00063  -0.00187   3.08007
   D17       -0.08717  -0.00005  -0.00725   0.00198  -0.00527  -0.09245
   D18       -0.00408  -0.00007   0.00291  -0.00277   0.00010  -0.00398
   D19        3.10998  -0.00008  -0.00316  -0.00016  -0.00330   3.10668
   D20       -3.09220   0.00004   0.00029   0.00134   0.00166  -3.09054
   D21        0.06115   0.00001   0.00477  -0.00058   0.00421   0.06537
   D22       -0.00009   0.00009  -0.00329   0.00329   0.00002  -0.00007
   D23       -3.12991   0.00005   0.00120   0.00137   0.00257  -3.12734
   D24        0.00674   0.00003  -0.00147   0.00125  -0.00018   0.00657
   D25       -3.00108  -0.00002  -0.00362   0.00028  -0.00325  -3.00433
   D26       -3.10889   0.00004   0.00423  -0.00122   0.00300  -3.10589
   D27        0.16647  -0.00001   0.00208  -0.00219  -0.00008   0.16640
   D28        0.00441  -0.00008   0.00254  -0.00268  -0.00013   0.00428
   D29       -3.13257  -0.00005   0.00191  -0.00124   0.00065  -3.13192
   D30        3.13417  -0.00004  -0.00198  -0.00075  -0.00270   3.13147
   D31       -0.00281  -0.00001  -0.00260   0.00069  -0.00192  -0.00473
   D32       -0.00672   0.00003  -0.00067   0.00088   0.00018  -0.00653
   D33        2.99327   0.00008   0.00055   0.00155   0.00203   2.99530
   D34        3.13012   0.00000  -0.00002  -0.00060  -0.00062   3.12950
   D35       -0.15307   0.00005   0.00119   0.00006   0.00122  -0.15185
   D36        0.73422   0.00014  -0.00938   0.01702   0.00764   0.74186
   D37        2.83785   0.00019   0.00556   0.01609   0.02159   2.85944
   D38       -1.23799   0.00016  -0.00857   0.01627   0.00766  -1.23033
   D39       -2.24143   0.00008  -0.01142   0.01606   0.00470  -2.23674
   D40       -0.13780   0.00013   0.00352   0.01513   0.01864  -0.11916
   D41        2.06955   0.00010  -0.01062   0.01532   0.00471   2.07426
   D42       -1.04542  -0.00001   0.00053  -0.00101  -0.00046  -1.04588
   D43        1.06453   0.00001   0.00032  -0.00028   0.00003   1.06456
   D44        3.09071  -0.00001   0.00104  -0.00030   0.00074   3.09145
   D45       -3.13297  -0.00001   0.00059  -0.00097  -0.00039  -3.13336
   D46       -1.02301   0.00001   0.00039  -0.00023   0.00009  -1.02293
   D47        1.00317   0.00000   0.00110  -0.00026   0.00080   1.00397
   D48        1.06495   0.00000   0.00137  -0.00117   0.00027   1.06522
   D49       -3.10828   0.00002   0.00116  -0.00043   0.00075  -3.10753
   D50       -1.08210   0.00001   0.00188  -0.00045   0.00146  -1.08063
   D51        1.65782   0.00002  -0.01643  -0.00027  -0.01679   1.64103
   D52       -1.44469   0.00005  -0.00676   0.00055  -0.00628  -1.45097
   D53       -0.46097   0.00002  -0.01623  -0.00049  -0.01675  -0.47772
   D54        2.71970   0.00006  -0.00656   0.00032  -0.00624   2.71346
   D55       -2.48099  -0.00001  -0.01835  -0.00066  -0.01904  -2.50003
   D56        0.69969   0.00002  -0.00868   0.00016  -0.00854   0.69115
   D57       -3.10861   0.00005   0.01003  -0.00093   0.00915  -3.09946
   D58        0.02017   0.00000   0.00726   0.00090   0.00815   0.02832
   D59       -0.00056   0.00001   0.00170  -0.00166   0.00006  -0.00050
   D60        3.12822  -0.00004  -0.00107   0.00017  -0.00094   3.12728
   D61        3.11176  -0.00001  -0.00854   0.00136  -0.00719   3.10457
   D62       -0.03167  -0.00008  -0.01331  -0.00090  -0.01422  -0.04590
   D63        0.00036   0.00000  -0.00110   0.00196   0.00086   0.00122
   D64        3.14011  -0.00007  -0.00588  -0.00030  -0.00618   3.13393
   D65        0.00056  -0.00002  -0.00168   0.00075  -0.00095  -0.00040
   D66        3.06452   0.00006   0.00712   0.00222   0.00923   3.07375
   D67       -3.12900   0.00003   0.00094  -0.00097  -0.00002  -3.12902
   D68       -0.06503   0.00011   0.00973   0.00050   0.01017  -0.05487
   D69       -0.00003  -0.00001   0.00009  -0.00159  -0.00152  -0.00154
   D70        3.13873   0.00001   0.00053   0.00008   0.00061   3.13934
   D71       -3.13977   0.00005   0.00489   0.00068   0.00555  -3.13422
   D72       -0.00101   0.00007   0.00532   0.00235   0.00768   0.00667
   D73       -0.00031   0.00002   0.00095   0.00052   0.00149   0.00118
   D74       -3.05071  -0.00003  -0.00871  -0.00113  -0.00983  -3.06054
   D75       -3.13897   0.00000   0.00049  -0.00122  -0.00071  -3.13969
   D76        0.09382  -0.00005  -0.00916  -0.00287  -0.01203   0.08179
   D77       -0.08857   0.00002   0.04539   0.00006   0.04542  -0.04314
   D78       -2.11734   0.00013   0.04196   0.00422   0.04629  -2.07106
   D79        2.01470  -0.00013   0.04671  -0.00277   0.04389   2.05859
   D80        2.95061   0.00010   0.05656   0.00194   0.05843   3.00904
   D81        0.92183   0.00021   0.05313   0.00610   0.05929   0.98113
   D82       -1.22931  -0.00005   0.05788  -0.00090   0.05690  -1.17242
   D83       -1.06413  -0.00002  -0.00072  -0.00018  -0.00090  -1.06503
   D84        3.09109  -0.00003  -0.00073  -0.00077  -0.00150   3.08959
   D85        1.06384   0.00001   0.00023  -0.00056  -0.00034   1.06350
   D86        1.05981   0.00001   0.00039  -0.00031   0.00010   1.05991
   D87       -1.06816  -0.00001   0.00038  -0.00089  -0.00050  -1.06866
   D88       -3.09541   0.00003   0.00134  -0.00068   0.00066  -3.09475
   D89        3.14060   0.00000  -0.00015  -0.00009  -0.00025   3.14035
   D90        1.01263  -0.00002  -0.00016  -0.00068  -0.00085   1.01178
   D91       -1.01462   0.00002   0.00080  -0.00047   0.00031  -1.01430
   D92        0.06638  -0.00002   0.00711   0.00069   0.00778   0.07416
   D93       -3.07842   0.00001   0.00818  -0.00066   0.00750  -3.07092
   D94        2.19539   0.00000   0.00675   0.00131   0.00805   2.20344
   D95       -0.94941   0.00003   0.00782  -0.00004   0.00777  -0.94164
   D96       -2.06252  -0.00002   0.00698   0.00098   0.00796  -2.05456
   D97        1.07587   0.00000   0.00805  -0.00037   0.00767   1.08354
   D98        3.14062  -0.00001   0.00169  -0.00213  -0.00045   3.14017
   D99        0.00688   0.00000   0.00054  -0.00048   0.00007   0.00695
   D100       0.00180  -0.00004   0.00076  -0.00096  -0.00021   0.00159
   D101      -3.13194  -0.00003  -0.00039   0.00069   0.00030  -3.13163
   D102      -3.14132   0.00004  -0.00125   0.00158   0.00035  -3.14098
   D103       0.00078  -0.00001  -0.00312   0.00114  -0.00197  -0.00119
   D104      -0.00218   0.00006  -0.00045   0.00055   0.00012  -0.00206
   D105       3.13993   0.00000  -0.00232   0.00011  -0.00220   3.13772
   D106      -0.00078   0.00000  -0.00079   0.00101   0.00023  -0.00055
   D107       3.13793   0.00000   0.00019   0.00003   0.00025   3.13818
   D108       3.13342  -0.00001   0.00028  -0.00054  -0.00027   3.13315
   D109      -0.01106  -0.00002   0.00127  -0.00153  -0.00025  -0.01131
   D110       0.00180  -0.00006  -0.00004   0.00006   0.00002   0.00182
   D111       3.14140  -0.00004  -0.00134  -0.00025  -0.00160   3.13981
   D112      -3.14030  -0.00001   0.00184   0.00051   0.00236  -3.13795
   D113      -0.00070   0.00002   0.00054   0.00020   0.00074   0.00003
   D114      -0.00063   0.00004   0.00050  -0.00064  -0.00015  -0.00078
   D115      -3.13857   0.00004  -0.00078   0.00061  -0.00018  -3.13875
   D116      -3.14016   0.00001   0.00185  -0.00032   0.00153  -3.13863
   D117       0.00509   0.00002   0.00057   0.00094   0.00150   0.00659
   D118      -1.09695   0.00018   0.00798   0.00767   0.01576  -1.08120
   D119       0.90666  -0.00008   0.00965   0.00426   0.01379   0.92046
   D120       2.96434   0.00028   0.01352   0.01126   0.02471   2.98905
   D121       2.04064   0.00017   0.00937   0.00630   0.01579   2.05643
   D122      -2.23892  -0.00009   0.01104   0.00289   0.01382  -2.22510
   D123      -0.18125   0.00027   0.01491   0.00988   0.02474  -0.15651
   D124      -1.35779   0.00005   0.02368   0.00542   0.02899  -1.32880
   D125       2.94488   0.00033   0.02779   0.00730   0.03515   2.98003
   D126       0.79255  -0.00003   0.01467   0.00182   0.01655   0.80910
   D127       1.71615   0.00017   0.03121   0.00660   0.03771   1.75386
   D128      -0.26436   0.00045   0.03533   0.00849   0.04387  -0.22049
   D129      -2.41669   0.00009   0.02221   0.00301   0.02527  -2.39142
         Item               Value     Threshold  Converged?
 Maximum Force            0.000708     0.000450     NO 
 RMS     Force            0.000134     0.000300     YES
 Maximum Displacement     0.344086     0.001800     NO 
 RMS     Displacement     0.055098     0.001200     NO 
 Predicted change in Energy=-5.340841D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384231   -2.648136    3.075851
      2          6           0       -3.319161   -3.218980    1.632258
      3          6           0       -2.068706   -2.811947    0.904055
      4          6           0       -1.823008   -1.826973   -0.040284
      5          7           0       -0.814165   -3.385603    1.149570
      6          6           0        0.127463   -2.761097    0.379513
      7          7           0       -0.448483   -1.792936   -0.363296
      8          6           0       -2.046020    4.208495    2.700645
      9          6           0       -2.727726    3.849558    1.351986
     10          6           0       -1.766486    3.300218    0.333573
     11          6           0       -1.411650    2.000744    0.006941
     12          7           0       -0.963589    4.101731   -0.488424
     13          6           0       -0.171558    3.302868   -1.266299
     14          7           0       -0.413595    2.003528   -0.993775
     15          6           0        5.226629    0.279543    2.435482
     16          6           0        5.876853    0.013393    1.061171
     17          6           0        4.868119   -0.132635   -0.046820
     18          6           0        3.488758    0.002277   -0.071106
     19          7           0        5.213055   -0.459564   -1.365823
     20          6           0        4.080551   -0.516159   -2.129802
     21          7           0        2.997103   -0.238505   -1.375490
     22          1           0       -4.316336   -2.961536    3.557973
     23          1           0       -3.356431   -1.552181    3.069497
     24          1           0       -2.552845   -3.008997    3.694319
     25          1           0       -4.184891   -2.867015    1.060779
     26          1           0       -3.394405   -4.314207    1.666265
     27          1           0       -2.544818   -1.177262   -0.511555
     28          1           0       -0.638843   -4.153064    1.789317
     29          1           0        1.173152   -3.027061    0.380367
     30          1           0       -1.575341    3.327563    3.152512
     31          1           0       -2.792334    4.594124    3.403570
     32          1           0       -1.277212    4.980684    2.573449
     33          1           0       -3.510011    3.102877    1.528947
     34          1           0       -3.233452    4.737133    0.948518
     35          1           0       -1.799030    1.088232    0.432535
     36          1           0       -0.976531    5.115976   -0.506930
     37          1           0        0.535451    3.685134   -1.986278
     38          1           0        4.648671    1.212023    2.432644
     39          1           0        4.566296   -0.544529    2.732639
     40          1           0        6.002602    0.375669    3.201393
     41          1           0        6.489203   -0.898284    1.117731
     42          1           0        6.566507    0.835096    0.819342
     43          1           0        2.842213    0.259296    0.753553
     44          1           0        6.157161   -0.625866   -1.698398
     45          1           0        4.085868   -0.748715   -3.183367
     46          8           0        0.012939   -0.197693   -4.069875
     47          1           0        0.356009   -0.839706   -4.723919
     48          1           0       -0.650511    0.371860   -4.508757
     49         20           0        0.593011   -0.086003   -1.754621
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553724   0.000000
     3  C    2.544433   1.503194   0.000000
     4  C    3.580786   2.640749   1.386477   0.000000
     5  N    3.295399   2.556512   1.401154   2.205185   0.000000
     6  C    4.428882   3.695706   2.258515   2.202987   1.367355
     7  N    4.601926   3.775795   2.295579   1.412378   2.226898
     8  C    6.996069   7.611158   7.246714   6.632443   7.848161
     9  C    6.754461   7.098773   6.708994   5.914383   7.486671
    10  C    6.746860   6.826224   6.146165   5.141113   6.802424
    11  C    5.909431   5.790145   4.939487   3.850047   5.538531
    12  N    8.007764   7.977395   7.138573   6.007409   7.665867
    13  C    8.036790   7.800227   6.760220   5.526813   7.140379
    14  N    6.857443   6.527860   5.434147   4.191459   5.813529
    15  C    9.117471   9.269053   8.069975   7.763002   7.181786
    16  C    9.844306   9.764274   8.434403   7.992997   7.505380
    17  C    9.174972   8.909343   7.496828   6.902319   6.655938
    18  C    8.010369   7.721768   6.305252   5.618002   5.610965
    19  N    9.921272   9.455240   7.981860   7.289241   7.156555
    20  C    9.347038   8.730067   7.231064   6.398149   6.553337
    21  N    8.145072   7.604273   6.122202   5.247806   5.550308
    22  H    1.095208   2.183807   3.481020   4.522319   4.271468
    23  H    1.096326   2.201196   2.816804   3.478165   3.675686
    24  H    1.097235   2.209847   2.838801   3.984608   3.104929
    25  H    2.179330   1.095426   2.122695   2.805802   3.411541
    26  H    2.182391   1.098335   2.143648   3.401166   2.790504
    27  H    3.967061   3.060092   2.214234   1.079459   3.260562
    28  H    3.384839   2.842760   2.150999   3.187536   1.014402
    29  H    5.308386   4.667434   3.290923   3.254863   2.160939
    30  H    6.243953   6.943293   6.556871   6.068322   7.046827
    31  H    7.273794   8.028680   7.849911   7.350525   8.524654
    32  H    7.930374   8.502346   8.008647   7.312570   8.499211
    33  H    5.956752   6.325581   6.119885   5.441680   7.036468
    34  H    7.687033   7.985899   7.638535   6.786351   8.477748
    35  H    4.843597   4.722521   3.937823   2.953396   4.636733
    36  H    8.883399   8.918270   8.126235   7.009909   8.662979
    37  H    9.005519   8.695897   7.572828   6.303375   7.851772
    38  H    8.935438   9.152090   7.978225   7.565282   7.254448
    39  H    8.231272   8.399045   7.246252   7.082158   6.287064
    40  H    9.862646  10.113305   8.976897   8.752157   8.051426
    41  H   10.216698  10.092293   8.771863   8.443714   7.715372
    42  H   10.781555  10.715539   9.374167   8.843614   8.508682
    43  H    7.253609   7.129731   5.794162   5.171748   5.177956
    44  H   10.859153  10.373919   8.900371   8.238634   8.020378
    45  H    9.929149   9.172072   7.670901   6.779116   7.052506
    46  O    8.282925   7.262603   5.992291   4.718353   6.171667
    47  H    8.837207   7.718083   6.437628   5.259205   6.507593
    48  H    8.609291   7.597888   6.437891   5.116333   6.794260
    49  Ca   6.761394   6.049098   4.645866   3.436142   4.615391
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349376   0.000000
     8  C    7.660737   6.925102   0.000000
     9  C    7.266262   6.322569   1.553203   0.000000
    10  C    6.350487   5.306880   2.550713   1.504302   0.000000
    11  C    5.018247   3.931510   3.540146   2.638051   1.386084
    12  N    7.003007   5.918453   3.369453   2.561812   1.400980
    13  C    6.290452   5.182598   4.480001   3.699768   2.259068
    14  N    4.988017   3.848618   4.601677   3.776986   2.296425
    15  C    6.282833   6.658470   8.270333   8.785825   7.902287
    16  C    6.420120   6.730662   9.113654   9.425472   8.351841
    17  C    5.437315   5.578801   8.613902   8.689729   7.479784
    18  C    4.374653   4.337053   7.483892   7.447915   6.217537
    19  N    5.848632   5.902199   9.540499   9.434565   8.107891
    20  C    5.192621   5.026216   9.120880   8.805394   7.404106
    21  N    4.204562   3.913165   7.862811   7.544870   6.175373
    22  H    5.467187   5.630476   7.569590   7.333557   7.490531
    23  H    4.564538   4.505351   5.919343   5.702973   5.793012
    24  H    4.270063   4.729839   7.303181   7.249612   7.191604
    25  H    4.367121   4.140336   7.571445   6.878989   6.664254
    26  H    4.058501   4.376572   8.690486   8.196968   7.899725
    27  H    3.231659   2.189898   6.290740   5.364248   4.622539
    28  H    2.124228   3.200029   8.527974   8.282310   7.677382
    29  H    1.078983   2.169286   8.252275   7.965474   6.976971
    30  H    6.903684   6.312704   1.096250   2.200537   2.825545
    31  H    8.471683   7.776725   1.095353   2.183472   3.485892
    32  H    8.168331   7.429211   1.097050   2.208033   2.842604
    33  H    6.995613   6.076390   2.176818   1.095817   2.123144
    34  H    8.236684   7.219328   2.181605   1.098332   2.143565
    35  H    4.304825   3.280008   3.865407   3.054961   2.214438
    36  H    8.003303   6.930551   3.500838   2.850626   2.151151
    37  H    6.878758   5.797538   5.376350   4.671120   3.290710
    38  H    6.359430   6.544313   7.339589   7.907948   7.065472
    39  H    5.491231   6.024230   8.143402   8.626527   7.787280
    40  H    7.233226   7.682861   8.928697   9.576369   8.782716
    41  H    6.669841   7.150198  10.071488  10.370568   9.295092
    42  H    7.388324   7.583882   9.439002   9.785370   8.703537
    43  H    4.078302   4.035801   6.578919   6.653745   5.537481
    44  H    6.725636   6.839524  10.488795  10.405550   9.073434
    45  H    5.693221   5.440913   9.838475   9.388216   7.938058
    46  O    5.136264   4.061581   8.336291   7.299868   5.898482
    47  H    5.457929   4.535513   9.293989   8.271350   6.871839
    48  H    5.857973   4.681026   8.285089   7.124431   5.767915
    49  Ca   3.453605   2.436004   6.727302   6.013896   4.625394
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204607   0.000000
    13  C    2.203292   1.367693   0.000000
    14  N    1.413348   2.227179   1.349494   0.000000
    15  C    7.275100   7.840735   7.210000   6.822320   0.000000
    16  C    7.627794   8.118337   7.267809   6.910367   1.543489
    17  C    6.632473   7.220366   6.219981   5.775502   2.541700
    18  C    5.292821   6.066553   5.071519   4.481593   3.062688
    19  N    7.198910   7.728271   6.569617   6.153408   3.872516
    20  C    6.408177   7.032949   5.780228   5.276052   4.773725
    21  N    5.134438   5.942358   4.753279   4.099425   4.445522
    22  H    6.758051   8.803635   8.927236   7.784707  10.140649
    23  H    5.077864   7.095859   7.246658   6.149271   8.799210
    24  H    6.324285   8.401400   8.373643   7.188882   8.539284
    25  H    5.700573   7.832002   7.719430   6.493540  10.018350
    26  H    6.823729   9.021062   8.775335   7.474946   9.798798
    27  H    3.413595   5.510770   5.125774   3.859025   8.438169
    28  H    6.453174   8.569435   8.071312   6.760175   7.380331
    29  H    5.665640   7.492672   6.677406   5.450950   5.620302
    30  H    3.417874   3.772266   4.636497   4.504933   7.488081
    31  H    4.490991   4.328323   5.508492   5.630829   9.157324
    32  H    3.935108   3.200935   4.333728   4.725926   8.026188
    33  H    2.816792   3.398788   4.358745   4.142521   9.226152
    34  H    3.419555   2.760583   4.041995   4.381403   9.677507
    35  H    1.078829   3.259955   3.230993   2.188963   7.350214
    36  H    3.187172   1.014497   2.124143   3.200195   8.398099
    37  H    3.255962   2.159685   1.079054   2.171071   7.290896
    38  H    6.575227   6.955610   6.425607   6.163876   1.097069
    39  H    7.045828   7.908388   7.296660   6.721464   1.097012
    40  H    8.235079   8.719294   8.163885   7.836896   1.094529
    41  H    8.488916   9.117236   8.227942   7.779949   2.172059
    42  H    8.103685   8.311648   7.472705   7.305782   2.171594
    43  H    4.656761   5.548958   4.735605   4.086048   2.918001
    44  H    8.191102   8.632455   7.461524   7.112316   4.332969
    45  H    6.925337   7.502437   6.181922   5.710895   5.824956
    46  O    4.845927   5.680268   4.488653   3.806534   8.350448
    47  H    5.794291   6.640674   5.421659   4.752919   8.731132
    48  H    4.860466   5.492999   4.397015   3.882470   9.097898
    49  Ca   3.387666   4.643638   3.508200   2.440959   6.257875
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505494   0.000000
    18  C    2.642948   1.386157   0.000000
    19  N    2.560198   1.402010   2.205173   0.000000
    20  C    3.699924   2.259684   2.203911   1.367272   0.000000
    21  N    3.780705   2.297232   1.414609   2.226971   1.349050
    22  H   10.908040  10.264085   9.103510  11.014214  10.432562
    23  H    9.577992   8.908971   7.690015   9.710920   9.133167
    24  H    9.334245   8.794333   7.729628   9.613211   9.172598
    25  H   10.465919   9.521587   8.270362  10.000280   9.166453
    26  H   10.249414   9.417511   8.308334   9.906573   9.203817
    27  H    8.649605   7.500591   6.163549   7.837694   6.852101
    28  H    7.768131   7.061295   6.145333   7.605363   7.131567
    29  H    5.642044   4.713064   3.839628   5.095295   4.588958
    30  H    8.419777   7.982912   6.862532   8.991107   8.640958
    31  H   10.080910   9.640021   8.521183  10.600620  10.196556
    32  H    8.839774   8.412903   7.381915   9.340114   9.002303
    33  H    9.893278   9.118368   7.820272   9.857107   9.170632
    34  H   10.262752   9.504778   8.285324  10.183581   9.516710
    35  H    7.776223   6.794938   5.421591   7.402641   6.611286
    36  H    8.687012   7.868898   6.802843   8.374683   7.741365
    37  H    7.162346   6.091706   5.094442   6.280404   5.499018
    38  H    2.196835   2.829135   3.012914   4.188208   4.911750
    39  H    2.196052   2.825977   3.053043   4.150049   4.886725
    40  H    2.174306   3.477975   4.143439   4.709613   5.736835
    41  H    1.099695   2.137828   3.350674   2.826494   4.061292
    42  H    1.099681   2.138050   3.310442   2.878006   4.086969
    43  H    3.060088   2.213256   1.078954   3.260276   3.232421
    44  H    2.846479   2.152351   3.187949   1.014692   2.123783
    45  H    4.669533   3.290806   3.256792   2.158153   1.078939
    46  O    7.794721   6.305711   5.302024   5.866999   4.517828
    47  H    8.042062   6.537151   5.672011   5.917112   4.550422
    48  H    8.588310   7.114681   6.079711   6.704529   5.369446
    49  Ca   5.988117   4.603836   3.350725   4.651399   3.533939
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.232570   0.000000
    23  H    7.864544   1.773783   0.000000
    24  H    8.011274   1.769391   1.777207   0.000000
    25  H    8.026551   2.502436   2.539701   3.101494   0.000000
    26  H    8.167924   2.501646   3.098272   2.554369   1.756657
    27  H    5.686874   4.783615   3.690964   4.587450   2.831492
    28  H    6.209660   4.251098   3.973505   2.932802   3.841764
    29  H    3.766414   6.343182   5.470266   4.986548   5.403444
    30  H    7.357099   6.872425   5.195294   6.434366   7.039738
    31  H    8.928120   7.709373   6.181172   7.612447   7.943330
    32  H    7.816894   8.560632   6.873685   8.168144   8.504654
    33  H    7.870395   6.445481   4.905757   6.554388   6.026132
    34  H    8.305288   8.200695   6.638460   8.246524   7.664261
    35  H    5.294533   5.701387   4.043618   5.291006   4.661653
    36  H    6.724183   9.639707   7.932155   9.281726   8.745253
    37  H    4.672017   9.922539   8.254519   9.306886   8.631156
    38  H    4.396998   9.952704   8.492824   8.442195   9.826108
    39  H    4.408259   9.242525   7.993650   7.594775   9.207190
    40  H    5.509818  10.851017   9.556438   9.213827  10.903314
    41  H    4.341224  11.268162  10.058503   9.636003  10.854282
    42  H    4.325569  11.846974  10.451171  10.305587  11.373499
    43  H    2.191945   8.335668   6.860630   6.959633   7.697299
    44  H    3.200044  11.949014  10.681728  10.517838  10.935898
    45  H    2.171207  10.997239   9.753547   9.822624   9.534434
    46  O    4.020773   9.195951   8.009865   8.646929   7.146375
    47  H    4.306831   9.742828   8.661822   9.167004   7.628400
    48  H    4.847164   9.466886   8.273686   9.074113   7.348598
    49  Ca   2.438577   7.784217   6.404677   6.937669   6.203939
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.912176   0.000000
    28  H    2.763011   4.216890   0.000000
    29  H    4.916590   4.247421   2.556629   0.000000
    30  H    7.994659   5.887166   7.661274   7.457899   0.000000
    31  H    9.096103   6.978422   9.151866   9.107541   1.774339
    32  H    9.576037   7.003168   9.189544   8.656666   1.776795
    33  H    7.419256   4.838888   7.807694   7.799192   2.535625
    34  H    9.081179   6.130750   9.299169   8.945594   3.097387
    35  H    5.766598   2.565145   5.536973   5.076635   3.530286
    36  H    9.974830   6.485706   9.555203   8.468618   4.116857
    37  H    9.631941   5.941865   8.779034   7.145714   5.566908
    38  H    9.788647   8.131622   7.560147   5.853281   6.613021
    39  H    8.872451   7.841753   6.403503   4.817631   7.272490
    40  H   10.613920   9.447537   8.161628   6.546781   8.132730
    41  H   10.471634   9.184005   7.864710   5.773716   9.329255
    42  H   11.245104   9.425344   8.817009   6.648099   8.828690
    43  H    7.787514   5.717019   5.714848   3.704750   5.889317
    44  H   10.777626   8.799834   8.413736   5.909936   9.947488
    45  H    9.601361   7.161580   7.657680   5.135656   9.423837
    46  O    7.839578   4.490358   7.099290   5.399636   8.192249
    47  H    8.183654   5.125694   7.374979   5.613018   9.117807
    48  H    8.223082   4.686769   7.755051   6.227515   8.263567
    49  Ca   6.743860   3.547116   5.533349   3.680293   6.358784
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770346   0.000000
    33  H    2.500618   3.098795   0.000000
    34  H    2.498463   2.554720   1.756181   0.000000
    35  H    4.701594   4.472917   2.861533   3.954527   0.000000
    36  H    4.342981   3.097975   3.823072   2.712111   4.216850
    37  H    6.399287   5.074968   5.390879   4.891253   4.247865
    38  H    8.231031   7.024153   8.423543   8.761101   6.751933
    39  H    9.000298   8.043625   8.943108   9.587237   6.962310
    40  H    9.756390   8.636907  10.036162  10.459565   8.309018
    41  H   11.024453   9.848786  10.777879  11.239065   8.550471
    42  H   10.411361   9.043601  10.352902  10.549018   8.378299
    43  H    7.586927   6.524813   7.002709   7.550016   4.725603
    44  H   11.548673  10.244607  10.852349  11.133352   8.413084
    45  H   10.919860   9.732912   9.733346  10.036904   7.147107
    46  O    9.310395   8.521375   7.392682   7.750860   5.020810
    47  H   10.271059   9.476071   8.341966   8.727079   5.911865
    48  H    9.220621   8.472996   7.217275   7.450439   5.123344
    49  Ca   7.744100   6.921072   6.146996   6.723944   3.447367
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553794   0.000000
    38  H    7.451500   6.523935   0.000000
    39  H    8.559151   7.510389   1.783888   0.000000
    40  H    9.215773   8.231296   1.767368   1.769030   0.000000
    41  H    9.723582   8.129562   3.093534   2.535871   2.490258
    42  H    8.773959   7.236564   2.534347   3.092719   2.490628
    43  H    6.305471   4.956228   2.643922   2.745064   3.999190
    44  H    9.234604   7.090220   4.766433   4.708668   5.003490
    45  H    8.196695   5.804956   5.975016   5.938992   6.760419
    46  O    6.473694   4.437426   8.109258   8.193141   9.438016
    47  H    7.418141   5.291603   8.593773   8.568191   9.806717
    48  H    6.215107   4.329803   8.773269   8.971770  10.183827
    49  Ca   5.575014   3.778684   5.972138   6.011052   7.351114
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760574   0.000000
    43  H    3.843586   3.769116   0.000000
    44  H    2.848692   2.939555   4.217162   0.000000
    45  H    4.929283   4.968270   4.249953   2.551564   0.000000
    46  O    8.327310   8.241380   5.610623   6.599902   4.204554
    47  H    8.470205   8.491347   6.114877   6.546210   4.036512
    48  H    9.178570   8.982681   6.316938   7.432225   5.044366
    49  Ca   6.608728   6.569349   3.386603   5.590561   3.831521
                   46         47         48         49
    46  O    0.000000
    47  H    0.978596   0.000000
    48  H    0.978352   1.589738   0.000000
    49  Ca   2.389427   3.072616   3.056346   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.257222   -3.302513   -1.806255
      2          6           0        3.822416   -3.689897   -0.365792
      3          6           0        2.470851   -3.142056   -0.001464
      4          6           0        2.086553   -2.039498    0.746199
      5          7           0        1.268139   -3.684998   -0.472558
      6          6           0        0.222363   -2.930151   -0.018447
      7          7           0        0.680653   -1.905323    0.730227
      8          6           0        3.363446    3.601451   -2.500114
      9          6           0        3.690514    3.379433   -0.998057
     10          6           0        2.484694    3.001444   -0.181941
     11          6           0        1.972294    1.768470    0.190148
     12          7           0        1.574376    3.931961    0.335941
     13          6           0        0.570049    3.269747    0.986621
     14          7           0        0.774350    1.937429    0.920857
     15          6           0       -4.038811    0.061198   -3.535294
     16          6           0       -5.003958   -0.006486   -2.332684
     17          6           0       -4.289030   -0.061228   -1.008905
     18          6           0       -2.945897    0.014189   -0.674632
     19          7           0       -4.949497   -0.209482    0.218872
     20          6           0       -4.029194   -0.222929    1.229958
     21          7           0       -2.784714   -0.087612    0.727072
     22          1           0        5.250075   -3.713399   -2.018138
     23          1           0        4.307302   -2.213792   -1.925043
     24          1           0        3.565985   -3.698670   -2.560693
     25          1           0        4.557121   -3.309807    0.352329
     26          1           0        3.824779   -4.783370   -0.262596
     27          1           0        2.725838   -1.369976    1.301435
     28          1           0        1.189526   -4.516080   -1.048870
     29          1           0       -0.811612   -3.147494   -0.237223
     30          1           0        2.946938    2.693858   -2.952397
     31          1           0        4.276613    3.865074   -3.044564
     32          1           0        2.643302    4.416786   -2.642032
     33          1           0        4.436970    2.582733   -0.903775
     34          1           0        4.152610    4.286162   -0.584966
     35          1           0        2.380474    0.794619   -0.030937
     36          1           0        1.655369    4.939329    0.247325
     37          1           0       -0.253850    3.767871    1.473878
     38          1           0       -3.411592    0.960467   -3.496925
     39          1           0       -3.388750   -0.821454   -3.577503
     40          1           0       -4.609733    0.097759   -4.468410
     41          1           0       -5.650765   -0.890140   -2.433296
     42          1           0       -5.669977    0.868384   -2.350570
     43          1           0       -2.110907    0.139901   -1.346294
     44          1           0       -5.954109   -0.291924    0.335308
     45          1           0       -4.292398   -0.325019    2.271309
     46          8           0       -0.502184    0.148239    4.028744
     47          1           0       -1.031068   -0.393482    4.648801
     48          1           0        0.082124    0.736929    4.547591
     49         20           0       -0.526851    0.002897    1.643869
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1802741      0.1329875      0.1074109
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1875.7340223626 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12397 LenP2D=   47812.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999968    0.004604   -0.000166    0.006544 Ang=   0.92 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11894761     A.U. after   10 cycles
            NFock= 10  Conv=0.90D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12397 LenP2D=   47812.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000142629    0.000056233    0.000091721
      3        6          -0.000122548    0.000361746    0.000028109
      4        6          -0.000158780   -0.000402592   -0.000240973
      5        7           0.000197405   -0.000110106   -0.000157961
      6        6           0.000021539   -0.000088372    0.000250753
      7        7          -0.000065249    0.000260494    0.000101019
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000147795    0.000061463    0.000067906
     10        6           0.000004871   -0.000426109    0.000226679
     11        6          -0.000168370    0.000038964    0.000023610
     12        7           0.000133155    0.000076091   -0.000158397
     13        6          -0.000151482    0.000301337   -0.000017973
     14        7           0.000169354   -0.000245959   -0.000027222
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000102175   -0.000033768    0.000086978
     17        6          -0.000516648    0.000234783    0.000235133
     18        6           0.000066036   -0.000232130    0.000117087
     19        7           0.000173884   -0.000153014   -0.000066312
     20        6           0.000168052    0.000367998   -0.000017340
     21        7          -0.000300191   -0.000216190   -0.000218496
     22        1          -0.000001738    0.000010630    0.000016764
     23        1           0.000024074    0.000034978    0.000029494
     24        1           0.000048955    0.000037101    0.000046314
     25        1          -0.000043023    0.000053732   -0.000000788
     26        1          -0.000053897   -0.000064737   -0.000087894
     27        1          -0.000051811    0.000070509    0.000096322
     28        1           0.000008369    0.000005668    0.000013854
     29        1           0.000060549    0.000041887    0.000044451
     30        1           0.000033918   -0.000004121   -0.000003366
     31        1           0.000012768   -0.000014483    0.000012208
     32        1           0.000031790   -0.000022114    0.000030676
     33        1           0.000015001   -0.000008889    0.000054728
     34        1          -0.000021198   -0.000017207   -0.000116836
     35        1          -0.000009445    0.000005412    0.000039089
     36        1           0.000019154    0.000032703    0.000008178
     37        1           0.000037071    0.000016560    0.000026187
     38        1          -0.000025234    0.000006184   -0.000004187
     39        1          -0.000031963    0.000013520    0.000038286
     40        1          -0.000019960   -0.000006315    0.000012803
     41        1          -0.000021233    0.000008395   -0.000009365
     42        1           0.000003402    0.000014589   -0.000050764
     43        1          -0.000021197    0.000001445    0.000034871
     44        1          -0.000014964   -0.000057751   -0.000028763
     45        1           0.000011996   -0.000017051   -0.000009906
     46        8           0.000774461   -0.001058411    0.000051181
     47        1          -0.000487736   -0.000095314   -0.000315104
     48        1          -0.000246053    0.000670758    0.000024690
     49       20           0.000217401    0.000593153   -0.000013278
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001058411 RMS     0.000187145

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000793878 RMS     0.000119433
 Search for a local minimum.
 Step number  21 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
 DE= -5.28D-05 DEPred=-5.34D-05 R= 9.89D-01
 TightC=F SS=  1.41D+00  RLast= 1.72D-01 DXNew= 3.6199D+00 5.1737D-01
 Trust test= 9.89D-01 RLast= 1.72D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00119   0.00230   0.00230   0.00231   0.00411
     Eigenvalues ---    0.00586   0.00769   0.00823   0.01414   0.01466
     Eigenvalues ---    0.01521   0.01814   0.01847   0.01852   0.01897
     Eigenvalues ---    0.01929   0.01985   0.02114   0.02216   0.02271
     Eigenvalues ---    0.02285   0.02318   0.02507   0.02775   0.03004
     Eigenvalues ---    0.03325   0.03500   0.03983   0.04008   0.04060
     Eigenvalues ---    0.04240   0.04427   0.04792   0.05116   0.05333
     Eigenvalues ---    0.05339   0.05344   0.05348   0.05372   0.05445
     Eigenvalues ---    0.05550   0.05556   0.05570   0.07364   0.08283
     Eigenvalues ---    0.09348   0.09388   0.09459   0.09530   0.10346
     Eigenvalues ---    0.10485   0.11731   0.11881   0.12839   0.12879
     Eigenvalues ---    0.12927   0.14122   0.14767   0.15574   0.15980
     Eigenvalues ---    0.15993   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16009   0.16012   0.16018   0.16031   0.16060
     Eigenvalues ---    0.16207   0.16462   0.19149   0.20773   0.21677
     Eigenvalues ---    0.22298   0.22743   0.22830   0.23217   0.23347
     Eigenvalues ---    0.23547   0.23884   0.24029   0.24253   0.24949
     Eigenvalues ---    0.25964   0.27386   0.27455   0.28064   0.31927
     Eigenvalues ---    0.32040   0.32392   0.33710   0.33720   0.33775
     Eigenvalues ---    0.33795   0.33886   0.33912   0.34022   0.34027
     Eigenvalues ---    0.34093   0.34100   0.34114   0.34209   0.34238
     Eigenvalues ---    0.34321   0.34565   0.35725   0.36129   0.36237
     Eigenvalues ---    0.36323   0.36364   0.36416   0.39115   0.39337
     Eigenvalues ---    0.40315   0.42605   0.42794   0.43019   0.45219
     Eigenvalues ---    0.45416   0.45538   0.45574   0.45611   0.46676
     Eigenvalues ---    0.49074   0.49515   0.49763   0.52765   0.53288
     Eigenvalues ---    0.54345   0.54765   0.596051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-8.83637018D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63125   -1.40449    0.41162    0.15211    0.20952
 Iteration  1 RMS(Cart)=  0.01293106 RMS(Int)=  0.00007490
 Iteration  2 RMS(Cart)=  0.00009733 RMS(Int)=  0.00006139
 New curvilinear step failed, DQL= 3.85D-08 SP=-1.47D-01.
 ITry= 1 IFail=1 DXMaxC= 6.86D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01250877 RMS(Int)=  0.00007324
 Iteration  2 RMS(Cart)=  0.00008976 RMS(Int)=  0.00006140
 New curvilinear step failed, DQL= 3.41D-08 SP=-1.49D-01.
 ITry= 2 IFail=1 DXMaxC= 6.55D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01210201 RMS(Int)=  0.00007177
 Iteration  2 RMS(Cart)=  0.00008262 RMS(Int)=  0.00006142
 New curvilinear step failed, DQL= 3.03D-08 SP=-1.52D-01.
 ITry= 3 IFail=1 DXMaxC= 6.24D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01171239 RMS(Int)=  0.00007048
 Iteration  2 RMS(Cart)=  0.00007593 RMS(Int)=  0.00006143
 New curvilinear step failed, DQL= 2.71D-08 SP=-1.65D-01.
 ITry= 4 IFail=1 DXMaxC= 5.93D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01134169 RMS(Int)=  0.00006935
 Iteration  2 RMS(Cart)=  0.00006971 RMS(Int)=  0.00006145
 New curvilinear step failed, DQL= 2.40D-08 SP=-1.68D-01.
 ITry= 5 IFail=1 DXMaxC= 5.63D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01099183 RMS(Int)=  0.00006838
 Iteration  2 RMS(Cart)=  0.00006399 RMS(Int)=  0.00006146
 New curvilinear step failed, DQL= 2.13D-08 SP=-1.70D-01.
 ITry= 6 IFail=1 DXMaxC= 5.32D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01066486 RMS(Int)=  0.00006756
 Iteration  2 RMS(Cart)=  0.00005879 RMS(Int)=  0.00006147
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006147
 ITry= 7 IFail=0 DXMaxC= 5.01D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39527   0.00008   0.00000   0.00000   0.00000  -6.39527
    Y1       -5.00425   0.00018   0.00000   0.00000   0.00000  -5.00425
    Z1        5.81252   0.00011   0.00000   0.00000   0.00000   5.81252
    X8       -3.86642   0.00021   0.00000   0.00000   0.00000  -3.86642
    Y8        7.95290  -0.00009   0.00000   0.00000   0.00000   7.95290
    Z8        5.10348   0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00020   0.00000   0.00000   0.00000   9.87690
   Y15        0.52826   0.00001   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239   0.00011   0.00000   0.00000   0.00000   4.60239
    R1        2.93611  -0.00005  -0.00040  -0.00003  -0.00046   2.93565
    R2        2.06964   0.00001   0.00000   0.00003  -0.00002   2.06962
    R3        2.07176   0.00004  -0.00005   0.00006   0.00005   2.07181
    R4        2.07347   0.00005   0.00011  -0.00001   0.00009   2.07356
    R5        2.84063  -0.00002   0.00016  -0.00008   0.00016   2.84078
    R6        2.07005   0.00005   0.00009  -0.00007   0.00007   2.07012
    R7        2.07555   0.00007   0.00020   0.00002   0.00021   2.07576
    R8        2.62006  -0.00011   0.00007  -0.00006   0.00012   2.62018
    R9        2.64780   0.00017   0.00020   0.00013   0.00023   2.64802
   R10        2.66901   0.00014   0.00011   0.00008   0.00019   2.66920
   R11        2.03988   0.00004   0.00002  -0.00001   0.00002   2.03990
   R12        2.58393  -0.00016  -0.00007  -0.00008  -0.00014   2.58379
   R13        1.91694   0.00001  -0.00003  -0.00003  -0.00005   1.91690
   R14        2.54995   0.00016  -0.00020   0.00006  -0.00016   2.54979
   R15        2.03898   0.00005   0.00004   0.00001   0.00004   2.03903
   R16        4.60338   0.00004   0.00204  -0.00102   0.00169   4.60507
   R17        2.93513  -0.00005   0.00014   0.00004   0.00018   2.93531
   R18        2.07161   0.00002  -0.00009   0.00011   0.00004   2.07165
   R19        2.06992  -0.00001   0.00008  -0.00008   0.00000   2.06992
   R20        2.07312   0.00000   0.00006  -0.00009  -0.00003   2.07309
   R21        2.84272   0.00002   0.00000   0.00006   0.00007   2.84278
   R22        2.07079   0.00000  -0.00003  -0.00005  -0.00004   2.07075
   R23        2.07555   0.00004   0.00001  -0.00001   0.00000   2.07555
   R24        2.61932  -0.00014   0.00025  -0.00018   0.00032   2.61964
   R25        2.64747   0.00023  -0.00011   0.00034  -0.00002   2.64745
   R26        2.67084   0.00017   0.00018   0.00014   0.00031   2.67115
   R27        2.03869   0.00001  -0.00004  -0.00005  -0.00006   2.03864
   R28        2.58456  -0.00010  -0.00026   0.00001  -0.00032   2.58424
   R29        1.91712   0.00003  -0.00001  -0.00002  -0.00001   1.91711
   R30        2.55017   0.00022  -0.00019   0.00011  -0.00014   2.55003
   R31        2.03912   0.00001  -0.00001  -0.00001  -0.00001   2.03911
   R32        4.61274  -0.00008   0.00077  -0.00146   0.00028   4.61302
   R33        2.91677  -0.00010  -0.00016  -0.00012  -0.00024   2.91654
   R34        2.07316   0.00002  -0.00002   0.00003   0.00003   2.07319
   R35        2.07305   0.00002   0.00001   0.00004   0.00003   2.07308
   R36        2.06836  -0.00001   0.00003  -0.00003   0.00000   2.06836
   R37        2.84497   0.00011   0.00002   0.00006   0.00006   2.84503
   R38        2.07812  -0.00002   0.00005  -0.00003   0.00004   2.07816
   R39        2.07810   0.00002   0.00009   0.00000   0.00009   2.07818
   R40        2.61946  -0.00011   0.00049   0.00007   0.00056   2.62002
   R41        2.64941   0.00018  -0.00099   0.00021  -0.00092   2.64850
   R42        2.67322   0.00019  -0.00054   0.00014  -0.00045   2.67277
   R43        2.03893   0.00004   0.00000   0.00003   0.00001   2.03894
   R44        2.58377  -0.00004   0.00062  -0.00014   0.00054   2.58431
   R45        1.91749   0.00000   0.00000   0.00002   0.00001   1.91750
   R46        2.54933   0.00006  -0.00044   0.00015  -0.00039   2.54895
   R47        2.03890   0.00001  -0.00006   0.00000  -0.00006   2.03884
   R48        4.60824  -0.00022  -0.00254  -0.00121  -0.00299   4.60525
   R49        1.84928   0.00010  -0.00036   0.00006  -0.00034   1.84894
   R50        1.84882   0.00055   0.00043  -0.00014   0.00037   1.84919
   R51        4.51536   0.00024   0.00662   0.00023   0.00671   4.52207
    A1        1.91720   0.00002  -0.00051   0.00042  -0.00031   1.91689
    A2        1.93996   0.00002   0.00037  -0.00006   0.00032   1.94027
    A3        1.95103   0.00004   0.00029   0.00008   0.00035   1.95138
    A4        1.88619  -0.00002   0.00007  -0.00015  -0.00002   1.88618
    A5        1.87825  -0.00002   0.00006  -0.00031  -0.00003   1.87822
    A6        1.88896  -0.00005  -0.00029   0.00000  -0.00033   1.88863
    A7        1.96650   0.00010   0.00129  -0.00023   0.00130   1.96780
    A8        1.91088  -0.00001   0.00005  -0.00005   0.00005   1.91093
    A9        1.91211  -0.00002  -0.00036   0.00020  -0.00036   1.91175
   A10        1.89410  -0.00003  -0.00025  -0.00017  -0.00035   1.89375
   A11        1.91984  -0.00004  -0.00071   0.00027  -0.00063   1.91921
   A12        1.85710   0.00000  -0.00010   0.00000  -0.00009   1.85701
   A13        2.30465   0.00007   0.00081   0.00011   0.00096   2.30561
   A14        2.15205  -0.00011  -0.00073  -0.00021  -0.00090   2.15115
   A15        1.82506   0.00004  -0.00001   0.00004   0.00001   1.82507
   A16        1.92341  -0.00004  -0.00006  -0.00011  -0.00012   1.92329
   A17        2.22238  -0.00004  -0.00010   0.00001  -0.00008   2.22230
   A18        2.13697   0.00008   0.00015   0.00013   0.00021   2.13718
   A19        1.90807   0.00002  -0.00010   0.00006  -0.00007   1.90801
   A20        2.18341   0.00000   0.00005  -0.00006   0.00003   2.18343
   A21        2.19161  -0.00001   0.00005   0.00000   0.00005   2.19165
   A22        1.92174  -0.00001   0.00016  -0.00012   0.00015   1.92189
   A23        2.15841   0.00002  -0.00009   0.00016  -0.00005   2.15836
   A24        2.20303  -0.00001  -0.00006  -0.00004  -0.00010   2.20293
   A25        1.84647   0.00000   0.00001   0.00014   0.00003   1.84650
   A26        2.16952   0.00023  -0.00015   0.00045   0.00023   2.16975
   A27        2.25838  -0.00022   0.00032  -0.00044  -0.00002   2.25837
   A28        1.93976  -0.00001  -0.00004  -0.00014  -0.00015   1.93961
   A29        1.91722   0.00002  -0.00018   0.00035  -0.00002   1.91720
   A30        1.94934   0.00005   0.00011  -0.00002   0.00012   1.94946
   A31        1.88697  -0.00001   0.00004  -0.00001   0.00001   1.88697
   A32        1.88865  -0.00004   0.00012  -0.00020   0.00002   1.88867
   A33        1.87977  -0.00001  -0.00005   0.00003   0.00003   1.87981
   A34        1.97336   0.00027  -0.00011   0.00026   0.00010   1.97346
   A35        1.90770  -0.00010  -0.00022  -0.00001  -0.00019   1.90751
   A36        1.91167  -0.00001  -0.00003   0.00021  -0.00004   1.91163
   A37        1.89301  -0.00005   0.00048  -0.00034   0.00031   1.89332
   A38        1.91839  -0.00016  -0.00028  -0.00020  -0.00039   1.91800
   A39        1.85590   0.00004   0.00019   0.00006   0.00022   1.85612
   A40        2.29893   0.00016   0.00139   0.00006   0.00159   2.30052
   A41        2.15856  -0.00019  -0.00156   0.00010  -0.00168   2.15687
   A42        1.82491   0.00003   0.00009  -0.00009   0.00006   1.82497
   A43        1.92387   0.00000  -0.00027   0.00004  -0.00030   1.92356
   A44        2.22446  -0.00003  -0.00034   0.00008  -0.00028   2.22418
   A45        2.13478   0.00003   0.00058  -0.00011   0.00056   2.13534
   A46        1.90860   0.00002  -0.00001   0.00012   0.00005   1.90865
   A47        2.18384   0.00000   0.00001  -0.00009  -0.00004   2.18380
   A48        2.19071  -0.00002  -0.00002  -0.00002  -0.00004   2.19066
   A49        1.92162  -0.00003   0.00013  -0.00017   0.00013   1.92174
   A50        2.15556   0.00000   0.00010  -0.00006   0.00005   2.15560
   A51        2.20601   0.00003  -0.00023   0.00023  -0.00017   2.20584
   A52        1.84579  -0.00001   0.00006   0.00010   0.00007   1.84585
   A53        2.10624  -0.00025  -0.00149  -0.00120  -0.00160   2.10464
   A54        2.32857   0.00026   0.00144   0.00121   0.00164   2.33021
   A55        1.94571  -0.00002   0.00004  -0.00010  -0.00001   1.94570
   A56        1.94468   0.00006   0.00020   0.00019   0.00028   1.94496
   A57        1.91723   0.00003  -0.00026   0.00007  -0.00021   1.91702
   A58        1.89873  -0.00003   0.00003  -0.00004  -0.00001   1.89872
   A59        1.87617   0.00000  -0.00001   0.00001  -0.00001   1.87616
   A60        1.87881  -0.00003   0.00000  -0.00014  -0.00005   1.87876
   A61        1.97116   0.00018   0.00043   0.00012   0.00054   1.97170
   A62        1.90894  -0.00003   0.00014   0.00018   0.00018   1.90912
   A63        1.90832  -0.00004  -0.00023  -0.00013  -0.00028   1.90804
   A64        1.90767  -0.00006   0.00008   0.00016   0.00013   1.90780
   A65        1.90799  -0.00009  -0.00015  -0.00029  -0.00028   1.90771
   A66        1.85622   0.00003  -0.00032  -0.00005  -0.00033   1.85588
   A67        2.30528   0.00038  -0.00076   0.00019  -0.00062   2.30466
   A68        2.15335  -0.00040   0.00069  -0.00036   0.00048   2.15383
   A69        1.82455   0.00003   0.00007   0.00017   0.00014   1.82469
   A70        1.92350  -0.00002  -0.00027  -0.00010  -0.00032   1.92318
   A71        2.22193   0.00001  -0.00031   0.00018  -0.00023   2.22170
   A72        2.13772   0.00002   0.00057  -0.00009   0.00055   2.13827
   A73        1.90874   0.00000   0.00016  -0.00022   0.00008   1.90882
   A74        2.18400   0.00004   0.00052   0.00015   0.00057   2.18457
   A75        2.19045  -0.00004  -0.00068   0.00007  -0.00065   2.18979
   A76        1.92226  -0.00001  -0.00040   0.00025  -0.00028   1.92198
   A77        2.15371  -0.00001  -0.00017  -0.00012  -0.00022   2.15349
   A78        2.20721   0.00002   0.00057  -0.00013   0.00050   2.20771
   A79        1.84573   0.00000   0.00044  -0.00010   0.00039   1.84612
   A80        2.06616  -0.00027  -0.00190  -0.00046  -0.00196   2.06420
   A81        2.37129   0.00026   0.00145   0.00055   0.00156   2.37286
   A82        1.89636  -0.00005   0.00120  -0.00016   0.00115   1.89751
   A83        2.20578   0.00079   0.00433   0.00007   0.00437   2.21014
   A84        2.17984  -0.00074  -0.00556   0.00027  -0.00544   2.17440
   A85        1.81882  -0.00011  -0.00296  -0.00298  -0.00385   1.81497
   A86        1.86385  -0.00004  -0.00121  -0.00113  -0.00169   1.86216
   A87        2.00080  -0.00019  -0.00266  -0.00163  -0.00331   1.99749
   A88        1.99503  -0.00006  -0.00180   0.00180  -0.00114   1.99390
   A89        1.81515   0.00019   0.00268   0.00207   0.00325   1.81840
   A90        1.96823   0.00018   0.00519   0.00162   0.00587   1.97411
    D1        3.12927   0.00000   0.00044  -0.00118  -0.00004   3.12922
    D2        1.01975  -0.00002  -0.00013  -0.00077  -0.00050   1.01926
    D3       -1.01065   0.00001   0.00017  -0.00085  -0.00021  -1.01086
    D4        1.04264   0.00000   0.00045  -0.00122  -0.00002   1.04262
    D5       -1.06687  -0.00002  -0.00012  -0.00082  -0.00048  -1.06735
    D6       -3.09727   0.00000   0.00017  -0.00090  -0.00019  -3.09746
    D7       -1.07016   0.00002   0.00037  -0.00123  -0.00006  -1.07023
    D8        3.10351   0.00000  -0.00021  -0.00083  -0.00051   3.10299
    D9        1.07311   0.00003   0.00009  -0.00091  -0.00023   1.07288
   D10       -1.74845  -0.00011  -0.01063  -0.00711  -0.01356  -1.76201
   D11        1.32651  -0.00005  -0.00850  -0.00858  -0.01199   1.31451
   D12        0.37063  -0.00008  -0.00990  -0.00745  -0.01290   0.35774
   D13       -2.83760  -0.00002  -0.00777  -0.00892  -0.01133  -2.84893
   D14        2.39580  -0.00012  -0.01055  -0.00740  -0.01355   2.38225
   D15       -0.81244  -0.00007  -0.00842  -0.00887  -0.01198  -0.82442
   D16        3.08007   0.00002  -0.00007   0.00065   0.00027   3.08035
   D17       -0.09245   0.00005  -0.00005   0.00192   0.00072  -0.09173
   D18       -0.00398  -0.00002  -0.00187   0.00193  -0.00104  -0.00503
   D19        3.10668   0.00001  -0.00186   0.00320  -0.00060   3.10608
   D20       -3.09054   0.00001   0.00051  -0.00078   0.00015  -3.09040
   D21        0.06537  -0.00004  -0.00031  -0.00017  -0.00040   0.06497
   D22       -0.00007   0.00006   0.00218  -0.00190   0.00139   0.00132
   D23       -3.12734   0.00001   0.00136  -0.00129   0.00085  -3.12650
   D24        0.00657  -0.00002   0.00089  -0.00126   0.00032   0.00689
   D25       -3.00433  -0.00006  -0.00043  -0.00227  -0.00143  -3.00576
   D26       -3.10589  -0.00005   0.00088  -0.00245  -0.00009  -3.10598
   D27        0.16640  -0.00008  -0.00044  -0.00346  -0.00184   0.16456
   D28        0.00428  -0.00007  -0.00174   0.00120  -0.00126   0.00302
   D29       -3.13192  -0.00003  -0.00161   0.00091  -0.00120  -3.13313
   D30        3.13147  -0.00002  -0.00091   0.00058  -0.00072   3.13075
   D31       -0.00473   0.00002  -0.00079   0.00029  -0.00066  -0.00539
   D32       -0.00653   0.00006   0.00053   0.00002   0.00058  -0.00596
   D33        2.99530   0.00014   0.00188   0.00120   0.00248   2.99777
   D34        3.12950   0.00001   0.00039   0.00032   0.00051   3.13001
   D35       -0.15185   0.00009   0.00175   0.00150   0.00241  -0.14944
   D36        0.74186   0.00017   0.01380   0.00563   0.01603   0.75789
   D37        2.85944   0.00003   0.00964   0.00564   0.01199   2.87142
   D38       -1.23033   0.00010   0.01366   0.00573   0.01601  -1.21431
   D39       -2.23674   0.00010   0.01221   0.00430   0.01384  -2.22290
   D40       -0.11916  -0.00004   0.00804   0.00431   0.00979  -0.10937
   D41        2.07426   0.00003   0.01207   0.00440   0.01382   2.08808
   D42       -1.04588  -0.00001   0.00050   0.00169   0.00114  -1.04474
   D43        1.06456   0.00003   0.00088   0.00143   0.00147   1.06603
   D44        3.09145   0.00001   0.00096   0.00161   0.00161   3.09306
   D45       -3.13336  -0.00001   0.00060   0.00157   0.00125  -3.13212
   D46       -1.02293   0.00003   0.00097   0.00130   0.00158  -1.02135
   D47        1.00397   0.00001   0.00105   0.00149   0.00171   1.00568
   D48        1.06522  -0.00004   0.00070   0.00132   0.00115   1.06637
   D49       -3.10753   0.00001   0.00108   0.00106   0.00147  -3.10605
   D50       -1.08063  -0.00001   0.00116   0.00124   0.00161  -1.07902
   D51        1.64103   0.00006   0.00604   0.00313   0.00741   1.64844
   D52       -1.45097  -0.00001   0.00803   0.00098   0.00852  -1.44245
   D53       -0.47772   0.00005   0.00606   0.00321   0.00737  -0.47036
   D54        2.71346  -0.00002   0.00805   0.00106   0.00848   2.72194
   D55       -2.50003   0.00012   0.00571   0.00345   0.00714  -2.49290
   D56        0.69115   0.00006   0.00770   0.00129   0.00824   0.69939
   D57       -3.09946  -0.00005   0.00139  -0.00014   0.00130  -3.09816
   D58        0.02832  -0.00004  -0.00043   0.00092  -0.00006   0.02827
   D59       -0.00050   0.00000  -0.00036   0.00172   0.00029  -0.00020
   D60        3.12728   0.00001  -0.00218   0.00278  -0.00106   3.12623
   D61        3.10457   0.00005  -0.00080   0.00066  -0.00050   3.10408
   D62       -0.04590   0.00005  -0.00430   0.00126  -0.00377  -0.04966
   D63        0.00122   0.00000   0.00070  -0.00100   0.00030   0.00152
   D64        3.13393   0.00000  -0.00280  -0.00040  -0.00297   3.13097
   D65       -0.00040   0.00001  -0.00010  -0.00182  -0.00078  -0.00118
   D66        3.07375   0.00002   0.00076  -0.00035   0.00069   3.07444
   D67       -3.12902  -0.00001   0.00162  -0.00281   0.00050  -3.12852
   D68       -0.05487   0.00001   0.00248  -0.00134   0.00197  -0.05290
   D69       -0.00154   0.00001  -0.00080  -0.00011  -0.00082  -0.00237
   D70        3.13934   0.00002  -0.00008   0.00082   0.00024   3.13958
   D71       -3.13422   0.00000   0.00272  -0.00071   0.00247  -3.13175
   D72        0.00667   0.00002   0.00344   0.00022   0.00352   0.01019
   D73        0.00118  -0.00001   0.00054   0.00115   0.00097   0.00214
   D74       -3.06054   0.00000  -0.00034  -0.00044  -0.00058  -3.06112
   D75       -3.13969  -0.00002  -0.00021   0.00019  -0.00013  -3.13981
   D76        0.08179  -0.00001  -0.00109  -0.00140  -0.00168   0.08011
   D77       -0.04314   0.00003  -0.01319   0.00072  -0.01289  -0.05603
   D78       -2.07106   0.00017  -0.00905   0.00306  -0.00788  -2.07894
   D79        2.05859  -0.00016  -0.01629  -0.00150  -0.01685   2.04173
   D80        3.00904   0.00003  -0.01214   0.00257  -0.01107   2.99797
   D81        0.98113   0.00017  -0.00801   0.00490  -0.00606   0.97506
   D82       -1.17242  -0.00016  -0.01524   0.00035  -0.01503  -1.18745
   D83       -1.06503   0.00002  -0.00008   0.00042   0.00009  -1.06494
   D84        3.08959  -0.00001  -0.00058   0.00001  -0.00057   3.08902
   D85        1.06350   0.00000  -0.00015   0.00004  -0.00011   1.06339
   D86        1.05991   0.00001   0.00013   0.00044   0.00027   1.06018
   D87       -1.06866  -0.00002  -0.00037   0.00002  -0.00039  -1.06905
   D88       -3.09475  -0.00001   0.00006   0.00006   0.00007  -3.09468
   D89        3.14035   0.00002   0.00008   0.00043   0.00025   3.14060
   D90        1.01178  -0.00001  -0.00042   0.00002  -0.00041   1.01138
   D91       -1.01430   0.00000   0.00001   0.00005   0.00005  -1.01425
   D92        0.07416  -0.00005  -0.00197  -0.00286  -0.00310   0.07106
   D93       -3.07092  -0.00003  -0.00231  -0.00332  -0.00361  -3.07453
   D94        2.20344   0.00000  -0.00144  -0.00244  -0.00241   2.20103
   D95       -0.94164   0.00001  -0.00177  -0.00289  -0.00292  -0.94456
   D96       -2.05456  -0.00005  -0.00187  -0.00257  -0.00290  -2.05746
   D97        1.08354  -0.00004  -0.00220  -0.00303  -0.00340   1.08014
   D98        3.14017  -0.00005  -0.00115  -0.00081  -0.00146   3.13871
   D99        0.00695  -0.00002  -0.00022  -0.00034  -0.00035   0.00660
   D100       0.00159  -0.00006  -0.00087  -0.00042  -0.00102   0.00056
   D101      -3.13163  -0.00003   0.00006   0.00006   0.00008  -3.13155
   D102      -3.14098   0.00008   0.00113   0.00074   0.00141  -3.13957
   D103      -0.00119   0.00003  -0.00007   0.00086   0.00027  -0.00093
   D104      -0.00206   0.00009   0.00088   0.00039   0.00102  -0.00104
   D105       3.13772   0.00004  -0.00032   0.00051  -0.00012   3.13760
   D106      -0.00055   0.00001   0.00055   0.00029   0.00066   0.00011
   D107       3.13818   0.00002  -0.00041   0.00033  -0.00031   3.13787
   D108       3.13315  -0.00002  -0.00033  -0.00015  -0.00039   3.13276
   D109      -0.01131  -0.00001  -0.00130  -0.00012  -0.00136  -0.01266
   D110       0.00182  -0.00009  -0.00057  -0.00022  -0.00066   0.00117
   D111       3.13981  -0.00003  -0.00080   0.00010  -0.00075   3.13906
   D112      -3.13795  -0.00004   0.00063  -0.00035   0.00049  -3.13746
   D113       0.00003   0.00002   0.00041  -0.00003   0.00039   0.00043
   D114      -0.00078   0.00004   0.00002  -0.00004   0.00000  -0.00078
   D115      -3.13875   0.00003   0.00126  -0.00008   0.00124  -3.13751
   D116      -3.13863  -0.00001   0.00026  -0.00037   0.00010  -3.13852
   D117       0.00659  -0.00002   0.00149  -0.00041   0.00134   0.00793
   D118      -1.08120   0.00010   0.00524   0.00476   0.00700  -1.07420
   D119       0.92046  -0.00010  -0.00004   0.00136   0.00062   0.92108
   D120       2.98905   0.00025   0.00572   0.00658   0.00846   2.99751
   D121       2.05643   0.00011   0.00390   0.00480   0.00565   2.06208
   D122      -2.22510  -0.00008  -0.00139   0.00141  -0.00072  -2.22582
   D123      -0.15651   0.00027   0.00437   0.00663   0.00712  -0.14939
   D124      -1.32880   0.00016  -0.00334   0.00192  -0.00244  -1.33125
   D125       2.98003   0.00027  -0.00017   0.00499   0.00174   2.98176
   D126       0.80910   0.00010  -0.00271   0.00041  -0.00259   0.80651
   D127       1.75386   0.00012  -0.00331   0.00653  -0.00058   1.75329
   D128      -0.22049   0.00023  -0.00015   0.00960   0.00360  -0.21689
   D129      -2.39142   0.00006  -0.00268   0.00502  -0.00072  -2.39214
         Item               Value     Threshold  Converged?
 Maximum Force            0.000794     0.000450     NO 
 RMS     Force            0.000119     0.000300     YES
 Maximum Displacement     0.050078     0.001800     NO 
 RMS     Displacement     0.010665     0.001200     NO 
 Predicted change in Energy=-1.194192D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384231   -2.648136    3.075851
      2          6           0       -3.313158   -3.212949    1.630431
      3          6           0       -2.061092   -2.802343    0.906844
      4          6           0       -1.815405   -1.823298   -0.043739
      5          7           0       -0.804658   -3.366825    1.164328
      6          6           0        0.138118   -2.741662    0.396339
      7          7           0       -0.438857   -1.782988   -0.357732
      8          6           0       -2.046020    4.208495    2.700645
      9          6           0       -2.723869    3.848026    1.350341
     10          6           0       -1.759333    3.299884    0.334350
     11          6           0       -1.405864    2.001265    0.002169
     12          7           0       -0.949510    4.104161   -0.478082
     13          6           0       -0.155222    3.308021   -1.256145
     14          7           0       -0.401455    2.007738   -0.992387
     15          6           0        5.226629    0.279543    2.435482
     16          6           0        5.878813    0.010117    1.062879
     17          6           0        4.872474   -0.134565   -0.047508
     18          6           0        3.492918    0.001024   -0.073903
     19          7           0        5.219528   -0.459669   -1.365890
     20          6           0        4.088331   -0.513476   -2.132512
     21          7           0        3.003975   -0.236400   -1.379661
     22          1           0       -4.317786   -2.964805    3.552981
     23          1           0       -3.357818   -1.552101    3.074386
     24          1           0       -2.554781   -3.010308    3.696231
     25          1           0       -4.177500   -2.860163    1.057292
     26          1           0       -3.386976   -4.308508    1.660133
     27          1           0       -2.538241   -1.181862   -0.524699
     28          1           0       -0.628841   -4.128692    1.810555
     29          1           0        1.185554   -3.000561    0.406543
     30          1           0       -1.574090    3.328591    3.153263
     31          1           0       -2.794913    4.591948    3.402017
     32          1           0       -1.278930    4.982684    2.575416
     33          1           0       -3.505555    3.100413    1.525859
     34          1           0       -3.229607    4.734813    0.945156
     35          1           0       -1.797657    1.087487    0.420878
     36          1           0       -0.961516    5.118478   -0.492394
     37          1           0        0.557134    3.692712   -1.969523
     38          1           0        4.651113    1.213540    2.430408
     39          1           0        4.563626   -0.542403    2.732639
     40          1           0        6.001511    0.374662    3.202624
     41          1           0        6.489196   -0.902766    1.121671
     42          1           0        6.570961    0.829964    0.821668
     43          1           0        2.845315    0.257244    0.750184
     44          1           0        6.163970   -0.625897   -1.697558
     45          1           0        4.095863   -0.743660   -3.186552
     46          8           0        0.005880   -0.204396   -4.072827
     47          1           0        0.342487   -0.847366   -4.729013
     48          1           0       -0.660496    0.366559   -4.505849
     49         20           0        0.601564   -0.081792   -1.758423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553481   0.000000
     3  C    2.545402   1.503278   0.000000
     4  C    3.587955   2.641447   1.386542   0.000000
     5  N    3.290081   2.556071   1.401273   2.205337   0.000000
     6  C    4.426678   3.695457   2.258501   2.203024   1.367283
     7  N    4.605779   3.776134   2.295622   1.412480   2.226884
     8  C    6.996069   7.604527   7.236698   6.630788   7.828584
     9  C    6.753783   7.091056   6.698012   5.910387   7.468068
    10  C    6.747968   6.819911   6.136447   5.137420   6.785667
    11  C    5.914254   5.785934   4.931775   3.846701   5.525256
    12  N    8.009484   7.973253   7.131159   6.006097   7.650760
    13  C    8.041673   7.799226   6.756286   5.527799   7.129798
    14  N    6.864742   6.527845   5.431238   4.192377   5.805163
    15  C    9.117471   9.261401   8.058885   7.756204   7.161582
    16  C    9.844916   9.757182   8.424748   7.986676   7.488846
    17  C    9.178595   8.904858   7.490138   6.897794   6.644237
    18  C    8.014623   7.717321   6.298234   5.613141   5.598641
    19  N    9.926889   9.453318   7.978776   7.286827   7.151529
    20  C    9.355373   8.730918   7.231321   6.397867   6.553785
    21  N    8.153358   7.604385   6.121035   5.246842   5.547714
    22  H    1.095197   2.183358   3.481538   4.527841   4.267242
    23  H    1.096354   2.201230   2.818305   3.489311   3.668811
    24  H    1.097282   2.209916   2.840363   3.992874   3.098479
    25  H    2.179177   1.095460   2.122536   2.804791   3.412364
    26  H    2.181995   1.098445   2.143349   3.398424   2.793019
    27  H    3.978646   3.061110   2.214259   1.079470   3.260703
    28  H    3.374196   2.841934   2.151102   3.187661   1.014378
    29  H    5.303994   4.667057   3.290943   3.254913   2.160864
    30  H    6.245308   6.937947   6.547665   6.068032   7.026840
    31  H    7.271348   8.020193   7.838362   7.347656   8.503554
    32  H    7.931718   8.497028   8.000160   7.312262   8.481180
    33  H    5.955084   6.317159   6.108370   5.437203   7.017886
    34  H    7.685813   7.977688   7.627294   6.781349   8.459607
    35  H    4.849844   4.717363   3.928911   2.947686   4.623815
    36  H    8.883818   8.913433   8.118272   7.008472   8.646948
    37  H    9.010911   8.696377   7.570623   6.305866   7.842994
    38  H    8.938450   9.146768   7.968831   7.560399   7.235201
    39  H    8.229237   8.389899   7.233793   7.073967   6.265416
    40  H    9.861315  10.104741   8.964905   8.744945   8.029776
    41  H   10.215170  10.083745   8.761391   8.436347   7.698942
    42  H   10.783523  10.709577   9.365535   8.838544   8.492951
    43  H    7.256529   7.123472   5.784327   5.165392   5.160203
    44  H   10.864762  10.372286   8.897836   8.236462   8.016537
    45  H    9.939645   9.175746   7.674775   6.781296   7.058772
    46  O    8.280599   7.252210   5.984883   4.708659   6.171363
    47  H    8.834428   7.707286   6.431330   5.249832   6.511150
    48  H    8.601704   7.583102   6.426574   5.102913   6.790423
    49  Ca   6.770738   6.050911   4.647018   3.437255   4.616424
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349289   0.000000
     8  C    7.641007   6.916250   0.000000
     9  C    7.247419   6.312457   1.553299   0.000000
    10  C    6.332807   5.297001   2.550905   1.504336   0.000000
    11  C    5.003460   3.922398   3.544495   2.639173   1.386253
    12  N    6.986619   5.910481   3.364154   2.560682   1.400972
    13  C    6.278170   5.177448   4.476847   3.699098   2.258963
    14  N    4.977600   3.843669   4.602870   3.777386   2.296455
    15  C    6.259291   6.644833   8.270333   8.781914   7.895623
    16  C    6.400948   6.719101   9.116559   9.424347   8.348329
    17  C    5.422922   5.569899   8.618590   8.690193   7.478110
    18  C    4.358685   4.326906   7.488709   7.448243   6.215728
    19  N    5.842402   5.897870   9.545505   9.435661   8.107376
    20  C    5.192695   5.025628   9.126154   8.806760   7.404207
    21  N    4.200435   3.910162   7.868192   7.546101   6.175130
    22  H    5.465278   5.633512   7.572558   7.335315   7.493437
    23  H    4.561641   4.511439   5.919879   5.703998   5.796957
    24  H    4.267688   4.734772   7.304871   7.250416   7.193991
    25  H    4.367547   4.140055   7.563712   6.870132   6.657053
    26  H    4.059368   4.375092   8.684479   8.189306   7.892690
    27  H    3.231747   2.190124   6.300879   5.371220   4.629331
    28  H    2.124167   3.199982   8.503491   8.260083   7.657737
    29  H    1.079006   2.169173   8.226571   7.942133   6.955083
    30  H    6.883332   6.304291   1.096273   2.200530   2.825139
    31  H    8.450953   7.767015   1.095353   2.183539   3.486034
    32  H    8.149965   7.421820   1.097032   2.208191   2.843410
    33  H    6.977250   6.066314   2.176743   1.095794   2.123388
    34  H    8.218300   7.208851   2.181658   1.098334   2.143318
    35  H    4.290713   3.269893   3.872946   3.056524   2.214420
    36  H    7.986292   6.922539   3.492809   2.848791   2.151117
    37  H    6.868337   5.794235   5.371491   4.670182   3.290618
    38  H    6.336259   6.531516   7.341279   7.905531   7.059752
    39  H    5.466275   6.009516   8.139993   8.619408   7.777839
    40  H    7.208750   7.668763   8.928215   9.572223   8.775796
    41  H    6.651604   7.138721  10.073135  10.368359   9.290875
    42  H    7.370135   7.573378   9.444438   9.786831   8.702401
    43  H    4.055559   4.021916   6.583453   6.653549   5.534741
    44  H    6.720994   6.836031  10.493783  10.406698   9.072989
    45  H    5.700252   5.444825   9.844068   9.390193   7.939164
    46  O    5.140881   4.060995   8.340493   7.299617   5.900776
    47  H    5.468030   4.538060   9.298738   8.270901   6.874226
    48  H    5.859205   4.677238   8.283340   7.118503   5.765359
    49  Ca   3.454373   2.436900   6.730495   6.013850   4.624853
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204784   0.000000
    13  C    2.203422   1.367521   0.000000
    14  N    1.413513   2.227075   1.349420   0.000000
    15  C    7.271540   7.826956   7.194727   6.812654   0.000000
    16  C    7.626028   8.109362   7.256971   6.903359   1.543365
    17  C    6.631876   7.214409   6.212080   5.770320   2.542076
    18  C    5.291957   6.060879   5.063876   4.476231   3.062734
    19  N    7.198861   7.724880   6.564714   6.150044   3.872585
    20  C    6.408351   7.031326   5.777508   5.273953   4.774009
    21  N    5.134518   5.939979   4.749600   4.096716   4.445414
    22  H    6.763831   8.807102   8.933251   7.792574  10.142507
    23  H    5.086753   7.100231   7.254716   6.160453   8.800900
    24  H    6.331032   8.403419   8.378854   7.197273   8.541835
    25  H    5.694623   7.828098   7.718627   6.492778  10.009735
    26  H    6.818129   9.015887   8.772709   7.472895   9.790074
    27  H    3.419380   5.519808   5.135449   3.867575   8.437510
    28  H    6.438199   8.551056   8.058143   6.750108   7.355923
    29  H    5.647763   7.471154   6.660362   5.436787   5.586229
    30  H    3.423374   3.765406   4.632115   4.506233   7.487434
    31  H    4.494448   4.324190   5.505898   5.631835   9.158393
    32  H    3.940378   3.194397   4.329905   4.727524   8.028786
    33  H    2.817528   3.399509   4.359746   4.143784   9.221484
    34  H    3.418706   2.760828   4.041448   4.380577   9.673594
    35  H    1.078800   3.260031   3.231218   2.189420   7.352006
    36  H    3.187328   1.014489   2.123955   3.200058   8.383370
    37  H    3.256059   2.159551   1.079049   2.170904   7.270349
    38  H    6.572962   6.941324   6.409242   6.154243   1.097085
    39  H    7.039924   7.892653   7.280364   6.710519   1.097028
    40  H    8.231521   8.704794   8.148041   7.827069   1.094530
    41  H    8.486380   9.108395   8.217848   7.773116   2.172102
    42  H    8.103904   8.304649   7.463217   7.300173   2.171310
    43  H    4.655498   5.541490   4.726079   4.079497   2.917427
    44  H    8.191058   8.629146   7.456725   7.109015   4.333642
    45  H    6.926150   7.502864   6.181773   5.710553   5.825191
    46  O    4.843919   5.691979   4.505188   3.814259   8.357542
    47  H    5.792712   6.652615   5.438361   4.761034   8.743841
    48  H    4.852841   5.502373   4.412264   3.886514   9.102081
    49  Ca   3.386529   4.644062   3.509393   2.441105   6.253849
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505526   0.000000
    18  C    2.642887   1.386455   0.000000
    19  N    2.560132   1.401525   2.205142   0.000000
    20  C    3.700067   2.259579   2.203882   1.367556   0.000000
    21  N    3.780406   2.297018   1.414369   2.226817   1.348845
    22  H   10.909693  10.268138   9.108102  11.019590  10.440146
    23  H    9.581339   8.915904   7.697825   9.720099   9.145254
    24  H    9.337185   8.800545   7.736711   9.621367   9.183646
    25  H   10.457914   9.515855   8.264460   9.996915   9.165465
    26  H   10.240219   9.410438   8.301318   9.901630   9.201447
    27  H    8.648007   7.499550   6.162573   7.836590   6.851515
    28  H    7.748440   7.047689   6.131447   7.599668   7.132270
    29  H    5.614413   4.691852   3.816316   5.086314   4.588954
    30  H    8.421861   7.987276   6.867450   8.995938   8.646612
    31  H   10.084556   9.645101   8.526161  10.605802  10.201735
    32  H    8.845761   8.420555   7.389611   9.347891   9.009986
    33  H    9.890938   9.117673   7.819468   9.857154   9.171204
    34  H   10.261575   9.504733   8.284900  10.183882   9.516763
    35  H    7.778245   6.797313   5.423596   7.404534   6.612695
    36  H    8.677807   7.863068   6.797459   8.371621   7.740145
    37  H    7.146834   6.079832   5.083381   6.272524   5.494354
    38  H    2.196728   2.829569   3.013833   4.187435   4.911165
    39  H    2.196155   2.826825   3.052607   4.151506   4.888398
    40  H    2.174042   3.478130   4.143461   4.709451   5.736960
    41  H    1.099717   2.137966   3.350211   2.827783   4.062685
    42  H    1.099727   2.137906   3.311124   2.876619   4.086008
    43  H    3.059569   2.213414   1.078961   3.260156   3.232496
    44  H    2.847075   2.152216   3.188073   1.014695   2.123700
    45  H    4.669556   3.290550   3.256790   2.158259   1.078908
    46  O    7.804668   6.315997   5.309710   5.880034   4.530647
    47  H    8.058051   6.553271   5.684631   5.936870   4.569972
    48  H    8.596531   7.123321   6.084949   6.716895   5.381315
    49  Ca   5.984776   4.601162   3.347296   4.649996   3.533247
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.240311   0.000000
    23  H    7.876676   1.773788   0.000000
    24  H    8.022407   1.769401   1.777056   0.000000
    25  H    8.024741   2.501818   2.539994   3.101574   0.000000
    26  H    8.164966   2.500964   3.098184   2.554128   1.756715
    27  H    5.686916   4.793030   3.709743   4.599971   2.829587
    28  H    6.206833   4.242523   3.960229   2.918185   3.843117
    29  H    3.760022   6.339409   5.464216   4.981190   5.404215
    30  H    7.363100   6.877098   5.197024   6.437251   7.033599
    31  H    8.933336   7.710152   6.178474   7.611735   7.933677
    32  H    7.824624   8.564629   6.875621   8.171410   8.498039
    33  H    7.870855   6.446380   4.905676   6.554037   6.016605
    34  H    8.305135   8.201768   6.638927   8.246860   7.654720
    35  H    5.296253   5.708081   4.054952   5.300292   4.653238
    36  H    6.722134   9.642047   7.934785   9.282254   8.740870
    37  H    4.666142   9.929020   8.262926   9.312103   8.632413
    38  H    4.396819   9.957906   8.497438   8.447964   9.819619
    39  H    4.408760   9.242320   7.992845   7.595445   9.197070
    40  H    5.509624  10.851851   9.556459   9.214759  10.893980
    41  H    4.341368  11.267392  10.059742   9.636576  10.844996
    42  H    4.325087  11.850112  10.456081  10.309702  11.366705
    43  H    2.192053   8.339502   6.866914   6.965423   7.689764
    44  H    3.199740  11.954324  10.690826  10.525920  10.932848
    45  H    2.171264  11.006557   9.767819   9.835724   9.536160
    46  O    4.030228   9.190587   8.013328   8.648028   7.132453
    47  H    4.321453   9.736176   8.664984   9.168272   7.613341
    48  H    4.854375   9.456136   8.271443   9.070042   7.330048
    49  Ca   2.436994   7.792482   6.418299   6.949242   6.203793
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.907654   0.000000
    28  H    2.768080   4.216993   0.000000
    29  H    4.918358   4.247532   2.556552   0.000000
    30  H    7.990073   5.899252   7.635930   7.430900   0.000000
    31  H    9.088609   6.987264   9.125469   9.080924   1.774361
    32  H    9.571200   7.014143   9.166505   8.631912   1.776810
    33  H    7.411087   4.845447   7.785660   7.776970   2.535955
    34  H    9.072906   6.135593   9.277641   8.922991   3.097408
    35  H    5.760074   2.567591   5.523211   5.060820   3.540968
    36  H    9.969168   6.494720   9.535429   8.446112   4.107281
    37  H    9.630676   5.952338   8.767548   7.130253   5.560363
    38  H    9.782495   8.133721   7.536682   5.819345   6.614311
    39  H    8.862612   7.839367   6.377572   4.781698   7.268637
    40  H   10.604482   9.446854   8.135086   6.511807   8.131288
    41  H   10.460773   9.180580   7.845229   5.748110   9.329969
    42  H   11.236878   9.425376   8.797916   6.621771   8.832968
    43  H    7.779174   5.716557   5.694785   3.672354   5.893989
    44  H   10.772942   8.798476   8.409442   5.903465   9.952186
    45  H    9.601634   7.161622   7.665008   5.145273   9.429998
    46  O    7.824451   4.474059   7.100504   5.410631   8.197236
    47  H    8.167593   5.107518   7.380821   5.632135   9.123714
    48  H    8.204223   4.666165   7.752757   6.235142   8.262584
    49  Ca   6.742411   3.548324   5.534338   3.680670   6.363084
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770353   0.000000
    33  H    2.499932   3.098770   0.000000
    34  H    2.499107   2.554277   1.756310   0.000000
    35  H    4.707754   4.481481   2.861777   3.953268   0.000000
    36  H    4.336475   3.087175   3.823358   2.712560   4.216881
    37  H    6.395177   5.068691   5.392027   4.890883   4.248088
    38  H    8.234134   7.028007   8.420792   8.758486   6.755793
    39  H    8.997651   8.042809   8.935218   9.580115   6.961804
    40  H    9.757168   8.638986  10.031229  10.455650   8.311032
    41  H   11.026628   9.853713  10.774222  11.236929   8.551266
    42  H   10.417789   9.052155  10.353116  10.550556   8.382167
    43  H    7.591710   6.532278   7.001346   7.549260   4.728101
    44  H   11.553924  10.252378  10.852443  11.133752   8.414926
    45  H   10.925235   9.740621   9.734746  10.037290   7.148443
    46  O    9.312499   8.529694   7.388993   7.748826   5.011496
    47  H   10.273416   9.485419   8.337615   8.724493   5.902987
    48  H    9.216507   8.475576   7.207623   7.442811   5.107398
    49  Ca   7.746615   6.925846   6.146655   6.722120   3.445697
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553629   0.000000
    38  H    7.435921   6.501258   0.000000
    39  H    8.542460   7.489894   1.783910   0.000000
    40  H    9.200038   8.209860   1.767373   1.769012   0.000000
    41  H    9.714613   8.115618   3.093556   2.536315   2.489984
    42  H    8.766775   7.221648   2.533968   3.092668   2.490085
    43  H    6.298220   4.943179   2.645480   2.742655   3.998727
    44  H    9.231621   7.082440   4.765750   4.711127   5.003928
    45  H    8.197576   5.803892   5.974042   5.941055   6.760452
    46  O    6.487553   4.462647   8.116699   8.197663   9.445373
    47  H    7.432407   5.317252   8.606329   8.578302   9.819814
    48  H    6.227293   4.356474   8.777370   8.972925  10.188373
    49  Ca   5.575739   3.780664   5.968504   6.006642   7.347092
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760409   0.000000
    43  H    3.842068   3.770087   0.000000
    44  H    2.851400   2.937971   4.217209   0.000000
    45  H    4.930938   4.966713   4.250126   2.551086   0.000000
    46  O    8.336901   8.253864   5.615776   6.613747   4.219509
    47  H    8.486201   8.509840   6.124207   6.567224   4.059282
    48  H    9.186853   8.993951   6.318904   7.446127   5.059257
    49  Ca   6.605539   6.566725   3.382672   5.589286   3.832460
                   46         47         48         49
    46  O    0.000000
    47  H    0.978415   0.000000
    48  H    0.978547   1.590406   0.000000
    49  Ca   2.392977   3.078576   3.056496   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.262093   -3.309496   -1.797323
      2          6           0        3.820288   -3.688831   -0.357109
      3          6           0        2.468502   -3.136922    0.000542
      4          6           0        2.082390   -2.038579    0.753576
      5          7           0        1.267417   -3.671994   -0.483874
      6          6           0        0.221115   -2.915747   -0.033536
      7          7           0        0.677130   -1.898512    0.726637
      8          6           0        3.372265    3.594258   -2.498303
      9          6           0        3.693952    3.372348   -0.994970
     10          6           0        2.484824    2.996770   -0.182580
     11          6           0        1.971661    1.765872    0.195905
     12          7           0        1.570290    3.930108    0.322622
     13          6           0        0.563145    3.271834    0.972583
     14          7           0        0.768812    1.939306    0.917774
     15          6           0       -4.031054    0.056746   -3.535260
     16          6           0       -4.998811   -0.012691   -2.335010
     17          6           0       -4.287602   -0.064808   -1.009086
     18          6           0       -2.944909    0.011172   -0.671948
     19          7           0       -4.950772   -0.209745    0.217075
     20          6           0       -4.032849   -0.219553    1.230747
     21          7           0       -2.787450   -0.085769    0.730281
     22          1           0        5.254910   -3.723772   -2.002615
     23          1           0        4.315278   -2.221496   -1.921503
     24          1           0        3.573401   -3.707638   -2.553110
     25          1           0        4.553018   -3.307354    0.362346
     26          1           0        3.819633   -4.781946   -0.249026
     27          1           0        2.719800   -1.375916    1.319121
     28          1           0        1.190197   -4.498807   -1.066438
     29          1           0       -0.811854   -3.126841   -0.263031
     30          1           0        2.954645    2.687431   -2.951151
     31          1           0        4.287929    3.854827   -3.040024
     32          1           0        2.654892    4.411486   -2.643197
     33          1           0        4.438963    2.574642   -0.898069
     34          1           0        4.155778    4.278664   -0.580667
     35          1           0        2.382115    0.791004   -0.016151
     36          1           0        1.651911    4.936950    0.228835
     37          1           0       -0.264339    3.772664    1.450899
     38          1           0       -3.406184    0.957624   -3.495889
     39          1           0       -3.378662   -0.824283   -3.575788
     40          1           0       -4.600044    0.091516   -4.469625
     41          1           0       -5.643657   -0.897671   -2.436794
     42          1           0       -5.666791    0.860692   -2.355165
     43          1           0       -2.108555    0.135062   -1.342261
     44          1           0       -5.955618   -0.291597    0.331930
     45          1           0       -4.298910   -0.318021    2.271688
     46          8           0       -0.493916    0.142543    4.036384
     47          1           0       -1.017789   -0.399303    4.660288
     48          1           0        0.094616    0.731968    4.549961
     49         20           0       -0.531570    0.006588    1.647569
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1805306      0.1329719      0.1075248
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1876.1342030443 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12398 LenP2D=   47821.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000375    0.000319    0.000056 Ang=   0.06 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11897878     A.U. after    9 cycles
            NFock=  9  Conv=0.95D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12398 LenP2D=   47821.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000086157   -0.000061610   -0.000106215
      3        6          -0.000087464    0.000268989    0.000049568
      4        6          -0.000126288   -0.000440470   -0.000096562
      5        7           0.000161644    0.000023873   -0.000087133
      6        6           0.000091527   -0.000167854    0.000166633
      7        7          -0.000124400    0.000360665    0.000003805
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000137544   -0.000045670    0.000098866
     10        6           0.000060164   -0.000401822    0.000264924
     11        6          -0.000148519    0.000318359    0.000159852
     12        7           0.000018306    0.000095139   -0.000305308
     13        6           0.000029305    0.000269824   -0.000027340
     14        7           0.000002532   -0.000370610   -0.000082010
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000224356   -0.000045500   -0.000016373
     17        6          -0.000799275    0.000256463    0.000601540
     18        6           0.000426140   -0.000158890    0.000171965
     19        7           0.000120166   -0.000121742   -0.000468025
     20        6           0.000436891    0.000327442    0.000086731
     21        7          -0.000436252   -0.000258114   -0.000256947
     22        1           0.000006032    0.000013367    0.000037988
     23        1           0.000012256    0.000017269    0.000017947
     24        1           0.000025787    0.000018711    0.000042275
     25        1          -0.000031410    0.000040874    0.000012763
     26        1          -0.000073963   -0.000025008   -0.000094680
     27        1          -0.000037180    0.000087704    0.000107390
     28        1           0.000009832    0.000022968    0.000047378
     29        1           0.000044169    0.000029859    0.000011771
     30        1           0.000029028    0.000012937   -0.000000970
     31        1           0.000016367   -0.000005496    0.000002582
     32        1           0.000043556   -0.000009175    0.000034006
     33        1           0.000009434   -0.000017274    0.000026907
     34        1          -0.000056053   -0.000016490   -0.000102610
     35        1           0.000016730   -0.000030089    0.000010331
     36        1           0.000077061    0.000036322    0.000071383
     37        1           0.000022370    0.000013614    0.000005349
     38        1          -0.000024780   -0.000004744   -0.000004006
     39        1          -0.000026648    0.000011845    0.000028946
     40        1          -0.000028363   -0.000010487    0.000022831
     41        1          -0.000045789    0.000003496    0.000000805
     42        1          -0.000010237    0.000002586   -0.000054664
     43        1          -0.000044646    0.000014834    0.000013285
     44        1           0.000005470   -0.000052142    0.000021389
     45        1          -0.000026246   -0.000031828   -0.000026300
     46        8           0.000644051   -0.000653309    0.000508295
     47        1          -0.000459655   -0.000183589   -0.000371029
     48        1          -0.000084278    0.000467068   -0.000042298
     49       20          -0.000023753    0.000447676   -0.000240396
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000799275 RMS     0.000195281

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000666919 RMS     0.000110484
 Search for a local minimum.
 Step number  22 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   16   17   18   19   20
                                                     21   22
 DE= -3.12D-05 DEPred=-1.19D-05 R= 2.61D+00
 TightC=F SS=  1.41D+00  RLast= 6.30D-02 DXNew= 3.6199D+00 1.8908D-01
 Trust test= 2.61D+00 RLast= 6.30D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00113   0.00230   0.00230   0.00231   0.00304
     Eigenvalues ---    0.00465   0.00727   0.00798   0.01414   0.01481
     Eigenvalues ---    0.01517   0.01788   0.01846   0.01870   0.01891
     Eigenvalues ---    0.01926   0.01982   0.02089   0.02199   0.02246
     Eigenvalues ---    0.02283   0.02294   0.02552   0.02772   0.02784
     Eigenvalues ---    0.03079   0.03380   0.03975   0.04012   0.04094
     Eigenvalues ---    0.04147   0.04433   0.04730   0.05057   0.05329
     Eigenvalues ---    0.05338   0.05341   0.05348   0.05376   0.05398
     Eigenvalues ---    0.05550   0.05553   0.05571   0.07337   0.08248
     Eigenvalues ---    0.09081   0.09409   0.09467   0.09508   0.09586
     Eigenvalues ---    0.10370   0.11728   0.11813   0.12361   0.12886
     Eigenvalues ---    0.12927   0.12980   0.14837   0.15688   0.15991
     Eigenvalues ---    0.15993   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16006
     Eigenvalues ---    0.16008   0.16012   0.16018   0.16022   0.16068
     Eigenvalues ---    0.16287   0.16464   0.19138   0.20471   0.21320
     Eigenvalues ---    0.22118   0.22761   0.22894   0.23216   0.23343
     Eigenvalues ---    0.23550   0.23708   0.24114   0.24636   0.24942
     Eigenvalues ---    0.26094   0.27435   0.27471   0.28051   0.31924
     Eigenvalues ---    0.32035   0.32449   0.33710   0.33720   0.33783
     Eigenvalues ---    0.33793   0.33873   0.33910   0.34022   0.34023
     Eigenvalues ---    0.34093   0.34100   0.34113   0.34210   0.34238
     Eigenvalues ---    0.34318   0.34546   0.35724   0.36130   0.36241
     Eigenvalues ---    0.36323   0.36362   0.36411   0.39281   0.39401
     Eigenvalues ---    0.40372   0.42626   0.42988   0.43026   0.45217
     Eigenvalues ---    0.45422   0.45534   0.45577   0.45637   0.48338
     Eigenvalues ---    0.49060   0.49721   0.50081   0.52514   0.53580
     Eigenvalues ---    0.54346   0.54979   0.580171000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-1.09928614D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.24588   -0.61791   -1.44270    0.63585    0.17888
 Iteration  1 RMS(Cart)=  0.02808123 RMS(Int)=  0.00021288
 Iteration  2 RMS(Cart)=  0.00042771 RMS(Int)=  0.00002991
 New curvilinear step failed, DQL= 5.26D-07 SP=-4.72D-02.
 ITry= 1 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02691548 RMS(Int)=  0.00019644
 Iteration  2 RMS(Cart)=  0.00039989 RMS(Int)=  0.00002942
 New curvilinear step failed, DQL= 4.67D-07 SP=-5.12D-02.
 ITry= 2 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02579031 RMS(Int)=  0.00018169
 Iteration  2 RMS(Cart)=  0.00037420 RMS(Int)=  0.00002895
 New curvilinear step failed, DQL= 4.15D-07 SP=-5.55D-02.
 ITry= 3 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02471133 RMS(Int)=  0.00016854
 Iteration  2 RMS(Cart)=  0.00035040 RMS(Int)=  0.00002852
 New curvilinear step failed, DQL= 3.71D-07 SP=-5.81D-02.
 ITry= 4 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02368493 RMS(Int)=  0.00015687
 Iteration  2 RMS(Cart)=  0.00032832 RMS(Int)=  0.00002812
 New curvilinear step failed, DQL= 3.32D-07 SP=-5.97D-02.
 ITry= 5 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02271833 RMS(Int)=  0.00014655
 Iteration  2 RMS(Cart)=  0.00030782 RMS(Int)=  0.00002774
 New curvilinear step failed, DQL= 2.97D-07 SP=-6.04D-02.
 ITry= 6 IFail=1 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02181953 RMS(Int)=  0.00013743
 Iteration  2 RMS(Cart)=  0.00028873 RMS(Int)=  0.00002737
 New curvilinear step failed, DQL= 2.66D-07 SP=-6.03D-02.
 ITry= 7 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02099730 RMS(Int)=  0.00012935
 Iteration  2 RMS(Cart)=  0.00027090 RMS(Int)=  0.00002703
 New curvilinear step failed, DQL= 2.39D-07 SP=-5.96D-02.
 ITry= 8 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02026101 RMS(Int)=  0.00012216
 Iteration  2 RMS(Cart)=  0.00025422 RMS(Int)=  0.00002670
 New curvilinear step failed, DQL= 2.14D-07 SP=-5.80D-02.
 ITry= 9 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01962039 RMS(Int)=  0.00011571
 Iteration  2 RMS(Cart)=  0.00023860 RMS(Int)=  0.00002637
 New curvilinear step failed, DQL= 1.92D-07 SP=-5.69D-02.
 ITry=10 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00562061 RMS(Int)=  0.00635461 XScale=  4.99968413
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00561994 RMS(Int)=  0.00476590 XScale=  2.49968444
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00561738 RMS(Int)=  0.00317761 XScale=  1.66637099
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00561128 RMS(Int)=  0.00159074 XScale=  1.24973495
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00559559 RMS(Int)=  0.00008118 XScale=  0.99976904
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00015576 RMS(Int)=  0.00002914 XScale=  0.99983529
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000100 RMS(Int)=  0.00002912 XScale=  0.99986868
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000203 RMS(Int)=  0.00000228 XScale=  5.05744146
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39527   0.00001   0.00000   0.00000   0.00002  -6.39525
    Y1       -5.00425   0.00008   0.00000   0.00000   0.00002  -5.00424
    Z1        5.81252   0.00008   0.00000   0.00000   0.00000   5.81251
    X8       -3.86642   0.00021   0.00000   0.00000   0.00001  -3.86640
    Y8        7.95290  -0.00003   0.00000   0.00000  -0.00002   7.95288
    Z8        5.10348   0.00009   0.00000   0.00000   0.00000   5.10348
   X15        9.87690  -0.00015   0.00000   0.00000  -0.00004   9.87686
   Y15        0.52826   0.00000   0.00000   0.00000   0.00000   0.52826
   Z15        4.60239   0.00008   0.00000   0.00000   0.00000   4.60240
    R1        2.93565   0.00001  -0.00073   0.00008  -0.00065   2.93500
    R2        2.06962   0.00001  -0.00001   0.00006   0.00005   2.06968
    R3        2.07181   0.00002   0.00001  -0.00001   0.00000   2.07181
    R4        2.07356   0.00004   0.00016   0.00003   0.00019   2.07375
    R5        2.84078  -0.00007   0.00029  -0.00017   0.00014   2.84092
    R6        2.07012   0.00003   0.00013  -0.00010   0.00003   2.07015
    R7        2.07576   0.00003   0.00035   0.00002   0.00037   2.07613
    R8        2.62018  -0.00017   0.00016  -0.00027  -0.00009   2.62009
    R9        2.64802   0.00013   0.00036   0.00028   0.00063   2.64866
   R10        2.66920   0.00010   0.00035   0.00005   0.00041   2.66961
   R11        2.03990   0.00003   0.00006   0.00001   0.00007   2.03997
   R12        2.58379  -0.00012  -0.00018   0.00001  -0.00016   2.58363
   R13        1.91690   0.00001  -0.00007  -0.00003  -0.00010   1.91680
   R14        2.54979   0.00018  -0.00036   0.00005  -0.00030   2.54948
   R15        2.03903   0.00004   0.00008  -0.00001   0.00007   2.03910
   R16        4.60507  -0.00003   0.00282  -0.00144   0.00140   4.60647
   R17        2.93531  -0.00009   0.00031  -0.00021   0.00010   2.93541
   R18        2.07165   0.00000  -0.00005   0.00005   0.00000   2.07165
   R19        2.06992  -0.00001   0.00007  -0.00008   0.00000   2.06991
   R20        2.07309   0.00002   0.00000   0.00000   0.00000   2.07309
   R21        2.84278  -0.00002   0.00006   0.00001   0.00009   2.84287
   R22        2.07075   0.00001  -0.00009  -0.00001  -0.00010   2.07065
   R23        2.07555   0.00005   0.00000   0.00009   0.00009   2.07564
   R24        2.61964  -0.00030   0.00044  -0.00057  -0.00010   2.61954
   R25        2.64745   0.00030  -0.00007   0.00063   0.00055   2.64801
   R26        2.67115   0.00011   0.00040   0.00012   0.00054   2.67170
   R27        2.03864   0.00002   0.00000  -0.00021  -0.00021   2.03843
   R28        2.58424  -0.00002  -0.00045   0.00007  -0.00039   2.58385
   R29        1.91711   0.00003   0.00001  -0.00004  -0.00003   1.91707
   R30        2.55003   0.00025  -0.00025   0.00011  -0.00014   2.54989
   R31        2.03911   0.00002  -0.00001   0.00002   0.00000   2.03911
   R32        4.61302  -0.00010   0.00053  -0.00201  -0.00145   4.61157
   R33        2.91654  -0.00006  -0.00033  -0.00016  -0.00050   2.91603
   R34        2.07319   0.00001   0.00001   0.00001   0.00002   2.07321
   R35        2.07308   0.00002   0.00003   0.00004   0.00007   2.07315
   R36        2.06836   0.00000   0.00003  -0.00002   0.00001   2.06837
   R37        2.84503   0.00008   0.00009   0.00005   0.00016   2.84519
   R38        2.07816  -0.00003   0.00007  -0.00005   0.00002   2.07819
   R39        2.07818   0.00001   0.00017  -0.00001   0.00016   2.07835
   R40        2.62002  -0.00029   0.00086  -0.00006   0.00085   2.62087
   R41        2.64850   0.00042  -0.00170   0.00051  -0.00121   2.64729
   R42        2.67277   0.00034  -0.00092   0.00039  -0.00049   2.67228
   R43        2.03894   0.00004   0.00001   0.00004   0.00005   2.03899
   R44        2.58431  -0.00018   0.00109  -0.00033   0.00073   2.58504
   R45        1.91750   0.00001   0.00001   0.00001   0.00002   1.91751
   R46        2.54895   0.00019  -0.00070   0.00020  -0.00050   2.54844
   R47        2.03884   0.00003  -0.00009   0.00001  -0.00008   2.03876
   R48        4.60525  -0.00006  -0.00511  -0.00137  -0.00645   4.59880
   R49        1.84894   0.00021  -0.00048  -0.00001  -0.00049   1.84845
   R50        1.84919   0.00035   0.00073  -0.00030   0.00044   1.84962
   R51        4.52207  -0.00010   0.01178  -0.00013   0.01165   4.53372
    A1        1.91689   0.00005  -0.00064   0.00051  -0.00013   1.91676
    A2        1.94027   0.00000   0.00059  -0.00002   0.00057   1.94085
    A3        1.95138   0.00003   0.00059   0.00007   0.00066   1.95204
    A4        1.88618  -0.00002  -0.00002  -0.00015  -0.00017   1.88600
    A5        1.87822  -0.00004  -0.00001  -0.00040  -0.00040   1.87781
    A6        1.88863  -0.00003  -0.00055  -0.00004  -0.00059   1.88804
    A7        1.96780  -0.00006   0.00200  -0.00029   0.00175   1.96955
    A8        1.91093   0.00002   0.00024  -0.00029  -0.00006   1.91087
    A9        1.91175   0.00004  -0.00065   0.00061  -0.00005   1.91170
   A10        1.89375   0.00002  -0.00035  -0.00040  -0.00077   1.89299
   A11        1.91921   0.00002  -0.00113   0.00041  -0.00074   1.91848
   A12        1.85701  -0.00003  -0.00022  -0.00004  -0.00026   1.85675
   A13        2.30561  -0.00003   0.00170  -0.00010   0.00161   2.30721
   A14        2.15115   0.00000  -0.00158   0.00011  -0.00148   2.14968
   A15        1.82507   0.00003   0.00002  -0.00004  -0.00003   1.82503
   A16        1.92329   0.00001  -0.00019   0.00003  -0.00016   1.92313
   A17        2.22230  -0.00005  -0.00002  -0.00007  -0.00009   2.22221
   A18        2.13718   0.00004   0.00024   0.00007   0.00031   2.13749
   A19        1.90801   0.00002  -0.00014   0.00008  -0.00005   1.90795
   A20        2.18343  -0.00001   0.00003  -0.00011  -0.00008   2.18335
   A21        2.19165  -0.00001   0.00012   0.00001   0.00014   2.19179
   A22        1.92189  -0.00004   0.00027  -0.00019   0.00008   1.92197
   A23        2.15836   0.00004  -0.00005   0.00032   0.00027   2.15862
   A24        2.20293   0.00000  -0.00022  -0.00012  -0.00035   2.20258
   A25        1.84650  -0.00002   0.00004   0.00013   0.00016   1.84666
   A26        2.16975   0.00030  -0.00093  -0.00033  -0.00126   2.16849
   A27        2.25837  -0.00027   0.00128   0.00062   0.00189   2.26025
   A28        1.93961   0.00000  -0.00020  -0.00004  -0.00024   1.93937
   A29        1.91720   0.00001  -0.00011   0.00014   0.00003   1.91723
   A30        1.94946   0.00005   0.00008   0.00017   0.00024   1.94971
   A31        1.88697  -0.00001   0.00004   0.00003   0.00006   1.88704
   A32        1.88867  -0.00005   0.00012  -0.00023  -0.00012   1.88855
   A33        1.87981  -0.00002   0.00008  -0.00007   0.00002   1.87982
   A34        1.97346   0.00022  -0.00020   0.00064   0.00048   1.97394
   A35        1.90751  -0.00007  -0.00032  -0.00036  -0.00068   1.90683
   A36        1.91163   0.00000  -0.00008   0.00050   0.00040   1.91202
   A37        1.89332  -0.00006   0.00093  -0.00076   0.00016   1.89348
   A38        1.91800  -0.00012  -0.00068   0.00005  -0.00064   1.91737
   A39        1.85612   0.00002   0.00039  -0.00014   0.00026   1.85638
   A40        2.30052  -0.00005   0.00272  -0.00042   0.00234   2.30286
   A41        2.15687   0.00003  -0.00301   0.00070  -0.00234   2.15453
   A42        1.82497   0.00002   0.00018  -0.00019  -0.00001   1.82495
   A43        1.92356   0.00008  -0.00051   0.00023  -0.00029   1.92327
   A44        2.22418  -0.00002  -0.00031   0.00026  -0.00005   2.22413
   A45        2.13534  -0.00006   0.00080  -0.00049   0.00032   2.13566
   A46        1.90865  -0.00001  -0.00001   0.00014   0.00014   1.90879
   A47        2.18380   0.00001  -0.00006  -0.00006  -0.00013   2.18368
   A48        2.19066   0.00000   0.00000  -0.00005  -0.00006   2.19060
   A49        1.92174  -0.00008   0.00020  -0.00029  -0.00007   1.92167
   A50        2.15560   0.00003   0.00011   0.00003   0.00013   2.15573
   A51        2.20584   0.00005  -0.00030   0.00026  -0.00006   2.20578
   A52        1.84585  -0.00002   0.00014   0.00011   0.00024   1.84609
   A53        2.10464  -0.00015  -0.00302  -0.00377  -0.00672   2.09792
   A54        2.33021   0.00017   0.00310   0.00377   0.00682   2.33703
   A55        1.94570  -0.00001  -0.00001  -0.00004  -0.00005   1.94565
   A56        1.94496   0.00004   0.00045   0.00007   0.00052   1.94548
   A57        1.91702   0.00005  -0.00038   0.00016  -0.00022   1.91680
   A58        1.89872  -0.00003   0.00000  -0.00008  -0.00008   1.89865
   A59        1.87616  -0.00001  -0.00005   0.00008   0.00003   1.87619
   A60        1.87876  -0.00004  -0.00003  -0.00020  -0.00023   1.87853
   A61        1.97170   0.00010   0.00078   0.00019   0.00102   1.97272
   A62        1.90912  -0.00002   0.00038  -0.00004   0.00032   1.90944
   A63        1.90804  -0.00001  -0.00049   0.00010  -0.00040   1.90764
   A64        1.90780  -0.00004   0.00030  -0.00008   0.00020   1.90800
   A65        1.90771  -0.00007  -0.00042  -0.00031  -0.00075   1.90696
   A66        1.85588   0.00002  -0.00063   0.00014  -0.00048   1.85540
   A67        2.30466   0.00044  -0.00143   0.00092  -0.00043   2.30423
   A68        2.15383  -0.00045   0.00129  -0.00108   0.00013   2.15396
   A69        1.82469   0.00001   0.00014   0.00016   0.00030   1.82498
   A70        1.92318   0.00003  -0.00044  -0.00006  -0.00052   1.92266
   A71        2.22170   0.00001  -0.00050   0.00016  -0.00033   2.22137
   A72        2.13827  -0.00004   0.00092  -0.00010   0.00083   2.13909
   A73        1.90882   0.00000   0.00025  -0.00027  -0.00001   1.90880
   A74        2.18457  -0.00001   0.00099   0.00005   0.00103   2.18560
   A75        2.18979   0.00001  -0.00125   0.00023  -0.00102   2.18877
   A76        1.92198   0.00003  -0.00066   0.00039  -0.00025   1.92173
   A77        2.15349   0.00001  -0.00036  -0.00006  -0.00043   2.15307
   A78        2.20771  -0.00004   0.00102  -0.00033   0.00068   2.20839
   A79        1.84612  -0.00007   0.00072  -0.00022   0.00048   1.84660
   A80        2.06420  -0.00018  -0.00343  -0.00017  -0.00347   2.06073
   A81        2.37286   0.00025   0.00271   0.00040   0.00299   2.37585
   A82        1.89751  -0.00015   0.00205  -0.00014   0.00192   1.89944
   A83        2.21014   0.00067   0.00430   0.00248   0.00678   2.21692
   A84        2.17440  -0.00051  -0.00623  -0.00234  -0.00856   2.16583
   A85        1.81497  -0.00001  -0.00680  -0.00461  -0.01134   1.80364
   A86        1.86216  -0.00004  -0.00389  -0.00171  -0.00553   1.85663
   A87        1.99749  -0.00021  -0.00587  -0.00124  -0.00704   1.99045
   A88        1.99390  -0.00009  -0.00005   0.00491   0.00471   1.99860
   A89        1.81840   0.00015   0.00606   0.00309   0.00894   1.82733
   A90        1.97411   0.00018   0.00930  -0.00051   0.00866   1.98277
    D1        3.12922   0.00000   0.00061  -0.00177  -0.00115   3.12807
    D2        1.01926   0.00000  -0.00044  -0.00086  -0.00130   1.01796
    D3       -1.01086   0.00000   0.00007  -0.00100  -0.00093  -1.01178
    D4        1.04262  -0.00001   0.00068  -0.00189  -0.00121   1.04140
    D5       -1.06735  -0.00001  -0.00037  -0.00099  -0.00136  -1.06871
    D6       -3.09746   0.00000   0.00013  -0.00113  -0.00099  -3.09845
    D7       -1.07023   0.00001   0.00056  -0.00189  -0.00132  -1.07155
    D8        3.10299   0.00001  -0.00049  -0.00098  -0.00147   3.10152
    D9        1.07288   0.00002   0.00002  -0.00112  -0.00110   1.07178
   D10       -1.76201  -0.00008  -0.02118  -0.00831  -0.02950  -1.79151
   D11        1.31451  -0.00005  -0.01790  -0.00916  -0.02707   1.28745
   D12        0.35774  -0.00008  -0.01982  -0.00914  -0.02897   0.32877
   D13       -2.84893  -0.00005  -0.01654  -0.01000  -0.02654  -2.87547
   D14        2.38225  -0.00010  -0.02091  -0.00919  -0.03012   2.35213
   D15       -0.82442  -0.00007  -0.01763  -0.01005  -0.02768  -0.85210
   D16        3.08035   0.00007  -0.00014   0.00139   0.00128   3.08163
   D17       -0.09173   0.00006   0.00124   0.00213   0.00338  -0.08835
   D18       -0.00503   0.00004  -0.00291   0.00212  -0.00077  -0.00580
   D19        3.10608   0.00004  -0.00153   0.00287   0.00133   3.10742
   D20       -3.09040  -0.00004   0.00111  -0.00219  -0.00108  -3.09148
   D21        0.06497  -0.00004  -0.00045  -0.00078  -0.00124   0.06373
   D22        0.00132  -0.00002   0.00371  -0.00285   0.00085   0.00217
   D23       -3.12650  -0.00002   0.00214  -0.00144   0.00070  -3.12580
   D24        0.00689  -0.00004   0.00106  -0.00063   0.00041   0.00730
   D25       -3.00576  -0.00008  -0.00199  -0.00380  -0.00582  -3.01158
   D26       -3.10598  -0.00004  -0.00024  -0.00133  -0.00156  -3.10754
   D27        0.16456  -0.00008  -0.00329  -0.00450  -0.00779   0.15676
   D28        0.00302  -0.00001  -0.00324   0.00261  -0.00063   0.00238
   D29       -3.13313   0.00002  -0.00241   0.00134  -0.00105  -3.13418
   D30        3.13075  -0.00001  -0.00166   0.00119  -0.00048   3.13027
   D31       -0.00539   0.00002  -0.00083  -0.00008  -0.00090  -0.00629
   D32       -0.00596   0.00003   0.00133  -0.00121   0.00014  -0.00582
   D33        2.99777   0.00013   0.00437   0.00208   0.00649   3.00426
   D34        3.13001   0.00000   0.00047   0.00010   0.00057   3.13059
   D35       -0.14944   0.00010   0.00351   0.00339   0.00692  -0.14252
   D36        0.75789   0.00016   0.03041   0.00370   0.03410   0.79200
   D37        2.87142   0.00004   0.02505   0.00622   0.03133   2.90276
   D38       -1.21431   0.00010   0.03004   0.00335   0.03342  -1.18090
   D39       -2.22290   0.00008   0.02676  -0.00019   0.02654  -2.19636
   D40       -0.10937  -0.00005   0.02140   0.00233   0.02377  -0.08560
   D41        2.08808   0.00001   0.02639  -0.00054   0.02585   2.11393
   D42       -1.04474   0.00000   0.00110   0.00097   0.00207  -1.04267
   D43        1.06603   0.00002   0.00192   0.00018   0.00211   1.06814
   D44        3.09306   0.00000   0.00217   0.00010   0.00226   3.09532
   D45       -3.13212  -0.00001   0.00124   0.00088   0.00212  -3.13000
   D46       -1.02135   0.00002   0.00207   0.00009   0.00216  -1.01919
   D47        1.00568   0.00000   0.00231   0.00000   0.00231   1.00799
   D48        1.06637  -0.00002   0.00116   0.00076   0.00192   1.06829
   D49       -3.10605   0.00000   0.00199  -0.00003   0.00197  -3.10409
   D50       -1.07902  -0.00002   0.00223  -0.00011   0.00212  -1.07691
   D51        1.64844   0.00006   0.00918   0.00230   0.01151   1.65994
   D52       -1.44245  -0.00001   0.01241  -0.00048   0.01194  -1.43051
   D53       -0.47036   0.00004   0.00907   0.00287   0.01194  -0.45841
   D54        2.72194  -0.00002   0.01229   0.00009   0.01238   2.73432
   D55       -2.49290   0.00012   0.00844   0.00343   0.01189  -2.48101
   D56        0.69939   0.00006   0.01167   0.00065   0.01233   0.71172
   D57       -3.09816  -0.00007   0.00221  -0.00122   0.00096  -3.09720
   D58        0.02827  -0.00004   0.00083  -0.00155  -0.00073   0.02754
   D59       -0.00020  -0.00002  -0.00066   0.00119   0.00052   0.00031
   D60        3.12623   0.00001  -0.00204   0.00086  -0.00118   3.12505
   D61        3.10408   0.00004  -0.00051   0.00033  -0.00016   3.10392
   D62       -0.04966   0.00009  -0.00715   0.00322  -0.00392  -0.05358
   D63        0.00152  -0.00001   0.00188  -0.00180   0.00010   0.00162
   D64        3.13097   0.00004  -0.00476   0.00110  -0.00366   3.12731
   D65       -0.00118   0.00004  -0.00080  -0.00016  -0.00094  -0.00212
   D66        3.07444   0.00002   0.00261   0.00153   0.00416   3.07861
   D67       -3.12852   0.00001   0.00051   0.00014   0.00065  -3.12787
   D68       -0.05290  -0.00001   0.00392   0.00183   0.00576  -0.04714
   D69       -0.00237   0.00003  -0.00250   0.00179  -0.00071  -0.00307
   D70        3.13958   0.00003   0.00011   0.00224   0.00233  -3.14127
   D71       -3.13175  -0.00001   0.00417  -0.00111   0.00307  -3.12868
   D72        0.01019  -0.00002   0.00679  -0.00067   0.00611   0.01630
   D73        0.00214  -0.00004   0.00200  -0.00099   0.00099   0.00314
   D74       -3.06112  -0.00001  -0.00172  -0.00255  -0.00431  -3.06543
   D75       -3.13981  -0.00003  -0.00071  -0.00145  -0.00216   3.14122
   D76        0.08011   0.00000  -0.00443  -0.00300  -0.00746   0.07265
   D77       -0.05603   0.00008  -0.01578   0.01397  -0.00178  -0.05782
   D78       -2.07894   0.00018  -0.00682   0.01645   0.00958  -2.06935
   D79        2.04173  -0.00010  -0.02267   0.01191  -0.01078   2.03095
   D80        2.99797   0.00004  -0.01147   0.01590   0.00447   3.00244
   D81        0.97506   0.00014  -0.00252   0.01839   0.01584   0.99090
   D82       -1.18745  -0.00013  -0.01837   0.01384  -0.00453  -1.19198
   D83       -1.06494   0.00002  -0.00013  -0.00017  -0.00030  -1.06523
   D84        3.08902   0.00001  -0.00131  -0.00016  -0.00148   3.08754
   D85        1.06339   0.00000  -0.00049  -0.00037  -0.00085   1.06254
   D86        1.06018   0.00000   0.00019  -0.00025  -0.00006   1.06012
   D87       -1.06905  -0.00001  -0.00100  -0.00024  -0.00124  -1.07029
   D88       -3.09468  -0.00002  -0.00018  -0.00045  -0.00062  -3.09529
   D89        3.14060   0.00001   0.00019  -0.00035  -0.00016   3.14044
   D90        1.01138   0.00000  -0.00100  -0.00034  -0.00134   1.01003
   D91       -1.01425  -0.00001  -0.00017  -0.00055  -0.00072  -1.01497
   D92        0.07106  -0.00003  -0.00375  -0.00342  -0.00717   0.06389
   D93       -3.07453  -0.00003  -0.00442  -0.00450  -0.00892  -3.08344
   D94        2.20103  -0.00001  -0.00253  -0.00340  -0.00592   2.19511
   D95       -0.94456  -0.00001  -0.00319  -0.00449  -0.00767  -0.95223
   D96       -2.05746  -0.00004  -0.00335  -0.00345  -0.00681  -2.06426
   D97        1.08014  -0.00004  -0.00401  -0.00454  -0.00855   1.07159
   D98        3.13871  -0.00001  -0.00291   0.00032  -0.00259   3.13613
   D99        0.00660  -0.00001  -0.00063   0.00005  -0.00059   0.00601
   D100       0.00056  -0.00002  -0.00234   0.00126  -0.00108  -0.00052
   D101      -3.13155  -0.00001  -0.00006   0.00099   0.00092  -3.13063
   D102      -3.13957   0.00004   0.00341  -0.00051   0.00289  -3.13667
   D103      -0.00093   0.00003   0.00054   0.00104   0.00157   0.00065
   D104      -0.00104   0.00004   0.00289  -0.00134   0.00155   0.00051
   D105       3.13760   0.00003   0.00003   0.00021   0.00023   3.13783
   D106       0.00011  -0.00002   0.00095  -0.00073   0.00022   0.00033
   D107       3.13787   0.00000  -0.00062   0.00005  -0.00057   3.13729
   D108       3.13276  -0.00002  -0.00120  -0.00047  -0.00167   3.13109
   D109      -0.01266   0.00000  -0.00278   0.00031  -0.00247  -0.01513
   D110       0.00117  -0.00006  -0.00245   0.00095  -0.00150  -0.00033
   D111       3.13906   0.00000  -0.00187   0.00114  -0.00073   3.13833
   D112      -3.13746  -0.00004   0.00043  -0.00060  -0.00018  -3.13764
   D113       0.00043   0.00001   0.00100  -0.00041   0.00059   0.00102
   D114      -0.00078   0.00004   0.00092  -0.00014   0.00078   0.00000
   D115      -3.13751   0.00002   0.00294  -0.00113   0.00182  -3.13569
   D116      -3.13852  -0.00001   0.00033  -0.00034  -0.00002  -3.13854
   D117       0.00793  -0.00003   0.00235  -0.00133   0.00102   0.00895
   D118      -1.07420   0.00004   0.01404   0.00732   0.02130  -1.05290
   D119       0.92108  -0.00005   0.00327   0.00324   0.00651   0.92759
   D120       2.99751   0.00021   0.01798   0.01056   0.02860   3.02612
   D121       2.06208   0.00006   0.01184   0.00839   0.02018   2.08227
   D122      -2.22582  -0.00003   0.00107   0.00432   0.00539  -2.22044
   D123      -0.14939   0.00024   0.01578   0.01164   0.02748  -0.12191
   D124      -1.33125   0.00020   0.00040   0.01264   0.01306  -1.31818
   D125       2.98176   0.00023   0.00762   0.01686   0.02454   3.00630
   D126       0.80651   0.00013  -0.00191   0.00892   0.00694   0.81345
   D127       1.75329   0.00015   0.00394   0.01270   0.01666   1.76995
   D128      -0.21689   0.00018   0.01115   0.01692   0.02814  -0.18875
   D129      -2.39214   0.00008   0.00162   0.00898   0.01054  -2.38160
         Item               Value     Threshold  Converged?
 Maximum Force            0.000667     0.000450     NO 
 RMS     Force            0.000111     0.000300     YES
 Maximum Displacement     0.136283     0.001800     NO 
 RMS     Displacement     0.028037     0.001200     NO 
 Predicted change in Energy=-4.222472D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384220   -2.648127    3.075850
      2          6           0       -3.294195   -3.204075    1.628420
      3          6           0       -2.038474   -2.781656    0.917938
      4          6           0       -1.794440   -1.817111   -0.047705
      5          7           0       -0.776296   -3.318000    1.207327
      6          6           0        0.167900   -2.690066    0.443507
      7          7           0       -0.413367   -1.757223   -0.338847
      8          6           0       -2.046013    4.208485    2.700645
      9          6           0       -2.731237    3.819900    1.361849
     10          6           0       -1.767067    3.283143    0.339383
     11          6           0       -1.395853    1.990116    0.004967
     12          7           0       -0.975949    4.099790   -0.479619
     13          6           0       -0.175363    3.316086   -1.263467
     14          7           0       -0.398563    2.012300   -0.996907
     15          6           0        5.226610    0.279545    2.435483
     16          6           0        5.881677    0.009947    1.064587
     17          6           0        4.879121   -0.129760   -0.049964
     18          6           0        3.498942    0.003475   -0.079358
     19          7           0        5.230880   -0.443800   -1.369101
     20          6           0        4.102121   -0.491914   -2.140373
     21          7           0        3.015178   -0.223368   -1.388640
     22          1           0       -4.320907   -2.973335    3.541015
     23          1           0       -3.364575   -1.551962    3.081512
     24          1           0       -2.559510   -3.008540    3.703706
     25          1           0       -4.155257   -2.854376    1.048456
     26          1           0       -3.360590   -4.300469    1.651265
     27          1           0       -2.520471   -1.197781   -0.552329
     28          1           0       -0.597859   -4.064080    1.870942
     29          1           0        1.219759   -2.928443    0.476716
     30          1           0       -1.547792    3.344015    3.154826
     31          1           0       -2.795374    4.580146    3.407836
     32          1           0       -1.299106    4.999506    2.559605
     33          1           0       -3.493895    3.057057    1.554387
     34          1           0       -3.261150    4.691143    0.953717
     35          1           0       -1.769373    1.070653    0.427627
     36          1           0       -1.006160    5.113676   -0.496251
     37          1           0        0.526924    3.711600   -1.980901
     38          1           0        4.654646    1.215735    2.430213
     39          1           0        4.559681   -0.540240    2.729951
     40          1           0        5.999774    0.370582    3.204858
     41          1           0        6.489750   -0.904466    1.123742
     42          1           0        6.576914    0.828270    0.826715
     43          1           0        2.848792    0.252836    0.744862
     44          1           0        6.176331   -0.605966   -1.699931
     45          1           0        4.114035   -0.712891   -3.196299
     46          8           0       -0.005817   -0.232888   -4.077019
     47          1           0        0.313930   -0.889214   -4.728010
     48          1           0       -0.670144    0.342111   -4.508356
     49         20           0        0.615870   -0.069849   -1.765568
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553137   0.000000
     3  C    2.546655   1.503350   0.000000
     4  C    3.602025   2.642410   1.386494   0.000000
     5  N    3.277404   2.555409   1.401608   2.205537   0.000000
     6  C    4.421374   3.695176   2.258663   2.203207   1.367197
     7  N    4.613007   3.776598   2.295636   1.412698   2.226746
     8  C    6.996049   7.593001   7.213887   6.627558   7.777541
     9  C    6.723062   7.051539   6.652632   5.885603   7.402384
    10  C    6.729295   6.788058   6.098375   5.114996   6.731274
    11  C    5.907387   5.763586   4.900641   3.828397   5.477738
    12  N    7.998470   7.947612   7.101860   5.988839   7.609813
    13  C    8.043524   7.784769   6.738855   5.518080   7.104720
    14  N    6.871760   6.518251   5.416452   4.184955   5.780435
    15  C    9.117441   9.240729   8.028408   7.736752   7.105319
    16  C    9.847202   9.738813   8.399008   7.968570   7.444743
    17  C    9.186713   8.892215   7.471446   6.883573   6.612820
    18  C    8.022733   7.703998   6.278099   5.597806   5.564657
    19  N    9.941660   9.448871   7.971174   7.279230   7.140390
    20  C    9.375689   8.732990   7.232087   6.395689   6.556889
    21  N    8.170889   7.602332   6.115925   5.241236   5.539951
    22  H    1.095226   2.182978   3.482352   4.538590   4.257835
    23  H    1.096356   2.201342   2.819884   3.511072   3.651116
    24  H    1.097382   2.210160   2.843143   4.009728   3.083428
    25  H    2.178844   1.095479   2.122049   2.801953   3.414317
    26  H    2.181796   1.098640   2.143024   3.392106   2.800161
    27  H    4.001656   3.062602   2.214196   1.079507   3.260961
    28  H    3.349707   2.840538   2.151326   3.187771   1.014327
    29  H    5.294403   4.666710   3.291247   3.255069   2.160968
    30  H    6.267733   6.946749   6.539747   6.079002   6.983581
    31  H    7.259814   8.000578   7.808241   7.339451   8.443911
    32  H    7.943582   8.493893   7.986752   7.315032   8.442919
    33  H    5.905591   6.264753   6.050940   5.404845   6.938814
    34  H    7.640908   7.924063   7.572248   6.746218   8.389588
    35  H    4.842535   4.694709   3.892699   2.926730   4.566663
    36  H    8.869085   8.884498   8.087142   6.989877   8.605124
    37  H    9.017423   8.686467   7.559557   6.300208   7.828055
    38  H    8.942576   9.130262   7.941283   7.545128   7.179508
    39  H    8.226080   8.366167   7.200207   7.051285   6.205399
    40  H    9.858427  10.081726   8.931967   8.724388   7.969372
    41  H   10.215007  10.063224   8.734804   8.416235   7.656863
    42  H   10.787407  10.693052   9.341564   8.822825   8.450214
    43  H    7.259444   7.104027   5.755299   5.145139   5.109403
    44  H   10.880380  10.369136   8.892125   8.229820   8.009139
    45  H    9.965381   9.185085   7.685057   6.785501   7.077701
    46  O    8.271066   7.224502   5.964688   4.684475   6.167323
    47  H    8.813077   7.666900   6.402489   5.216462   6.505061
    48  H    8.592317   7.557850   6.408971   5.081701   6.787983
    49  Ca   6.788783   6.052367   4.647649   3.437088   4.618086
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349128   0.000000
     8  C    7.588550   6.891568   0.000000
     9  C    7.185263   6.274487   1.553353   0.000000
    10  C    6.279663   5.262869   2.551397   1.504383   0.000000
    11  C    4.953963   3.889220   3.551133   2.640547   1.386201
    12  N    6.947136   5.885653   3.357221   2.559371   1.401265
    13  C    6.253436   5.162367   4.473242   3.698460   2.259145
    14  N    4.950547   3.826560   4.605346   3.777899   2.296414
    15  C    6.194926   6.607168   8.270304   8.775770   7.894730
    16  C    6.350044   6.687308   9.118808   9.422653   8.351228
    17  C    5.384634   5.544593   8.622279   8.689682   7.481398
    18  C    4.315598   4.298086   7.493801   7.446966   6.217911
    19  N    5.827952   5.885917   9.547762   9.435705   8.110505
    20  C    5.194843   5.023557   9.128458   8.806365   7.405917
    21  N    4.189075   3.899961   7.872688   7.545494   6.176694
    22  H    5.461152   5.639248   7.580230   7.309162   7.477704
    23  H    4.553320   4.522235   5.921690   5.675848   5.783558
    24  H    4.262522   4.744888   7.304469   7.220899   7.178573
    25  H    4.368369   4.138852   7.553982   6.831691   6.623849
    26  H    4.062304   4.372044   8.673615   8.149861   7.859486
    27  H    3.232018   2.190534   6.327295   5.374534   4.630491
    28  H    2.124116   3.199811   8.439247   8.183374   7.595684
    29  H    1.079043   2.168871   8.157626   7.869813   6.893750
    30  H    6.834105   6.286120   1.096272   2.200404   2.824625
    31  H    8.391915   7.737819   1.095351   2.183610   3.486408
    32  H    8.109223   7.405332   1.097031   2.208414   2.845044
    33  H    6.904507   6.020903   2.176249   1.095741   2.123507
    34  H    8.154811   7.166729   2.182035   1.098382   2.142931
    35  H    4.230401   3.228485   3.884473   3.058809   2.214250
    36  H    7.947323   6.898219   3.481495   2.846451   2.151305
    37  H    6.854778   5.786926   5.365051   4.669188   3.290849
    38  H    6.271617   6.495455   7.343604   7.904072   7.062871
    39  H    5.397899   5.969068   8.135505   8.604650   7.769222
    40  H    7.141665   7.629795   8.928516   9.566871   8.775977
    41  H    6.604307   7.107698  10.074132  10.363538   9.291195
    42  H    7.321271   7.543695   9.449462   9.791726   8.711253
    43  H    3.992327   3.982015   6.590247   6.651416   5.536545
    44  H    6.711114   6.826571  10.495282  10.407092   9.076428
    45  H    5.720961   5.454634   9.845815   9.390455   7.940825
    46  O    5.148112   4.057539   8.356130   7.309876   5.913466
    47  H    5.478045   4.532896   9.313473   8.278597   6.886043
    48  H    5.866632   4.675248   8.295273   7.127582   5.775248
    49  Ca   3.456332   2.437641   6.733262   6.009493   4.620797
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204964   0.000000
    13  C    2.203797   1.367314   0.000000
    14  N    1.413801   2.226786   1.349345   0.000000
    15  C    7.258820   7.846262   7.216933   6.813686   0.000000
    16  C    7.616186   8.132552   7.282727   6.906561   1.543098
    17  C    6.623608   7.235712   6.236526   5.774000   2.542780
    18  C    5.283263   6.079856   5.086848   4.479712   3.063573
    19  N    7.192051   7.743391   6.585998   6.153176   3.872739
    20  C    6.402395   7.044759   5.793677   5.275865   4.774733
    21  N    5.128240   5.953579   4.766860   4.099426   4.446040
    22  H    6.759838   8.796779   8.934506   7.799620  10.146847
    23  H    5.087957   7.094327   7.262769   6.175329   8.807963
    24  H    6.326241   8.398585   8.387960   7.209320   8.546552
    25  H    5.672061   7.797656   7.697997   6.479259   9.988229
    26  H    6.792786   8.988410   8.755184   7.459052   9.763786
    27  H    3.426081   5.518613   5.136171   3.873598   8.433669
    28  H    6.385291   8.503932   8.029314   6.722103   7.287675
    29  H    5.590724   7.425076   6.630893   5.403838   5.493888
    30  H    3.431871   3.755981   4.626625   4.509001   7.470004
    31  H    4.499604   4.318953   5.503034   5.633854   9.153845
    32  H    3.948666   3.186032   4.325804   4.731084   8.054713
    33  H    2.817950   3.400665   4.361199   4.145081   9.194461
    34  H    3.416871   2.761575   4.040887   4.378989   9.679871
    35  H    1.078689   3.260105   3.231507   2.189775   7.321278
    36  H    3.187429   1.014472   2.123716   3.199744   8.414945
    37  H    3.256417   2.159436   1.079050   2.170804   7.305512
    38  H    6.564299   6.963368   6.433020   6.157483   1.097097
    39  H    7.021155   7.904075   7.296525   6.707393   1.097066
    40  H    8.219336   8.725999   8.171551   7.828715   1.094536
    41  H    8.474254   9.129621   8.242303   7.775187   2.172111
    42  H    8.098776   8.333972   7.493420   7.306491   2.170843
    43  H    4.645707   5.561209   4.749990   4.083478   2.917692
    44  H    8.184393   8.648029   7.477768   7.111877   4.334484
    45  H    6.921937   7.513333   6.194145   5.712051   5.825781
    46  O    4.851449   5.714415   4.532112   3.831736   8.369800
    47  H    5.797842   6.678530   5.470559   4.779911   8.764476
    48  H    4.859286   5.517644   4.429294   3.897892   9.110023
    49  Ca   3.380130   4.644721   3.513219   2.440339   6.247386
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505610   0.000000
    18  C    2.643119   1.386907   0.000000
    19  N    2.559738   1.400884   2.205244   0.000000
    20  C    3.700061   2.259356   2.203864   1.367945   0.000000
    21  N    3.780155   2.296758   1.414108   2.226726   1.348578
    22  H   10.914457  10.277235   9.116936  11.033785  10.458633
    23  H    9.591700   8.932375   7.714813   9.742577   9.172967
    24  H    9.345044   8.815365   7.751687   9.643725   9.212165
    25  H   10.437655   9.500002   8.247789   9.987743   9.161557
    26  H   10.214860   9.390518   8.280830   9.889886   9.196393
    27  H    8.641129   7.493130   6.156301   7.830648   6.846813
    28  H    7.696251   7.011851   6.093639   7.588050   7.137284
    29  H    5.541949   4.636911   3.755001   5.066515   4.592802
    30  H    8.407266   7.977657   6.862119   8.986871   8.641470
    31  H   10.083092   9.645594   8.527887  10.605655  10.202149
    32  H    8.870987   8.443323   7.412538   9.365096   9.023233
    33  H    9.870467   9.101491   7.803413   9.845023   9.162199
    34  H   10.272155   9.513806   8.290978  10.192041   9.521304
    35  H    7.750443   6.772854   5.399170   7.384127   6.596262
    36  H    8.713584   7.894892   6.825239   8.399289   7.760174
    37  H    7.186835   6.117694   5.118491   6.306255   5.520597
    38  H    2.196466   2.830552   3.017147   4.185796   4.910357
    39  H    2.196319   2.828156   3.051723   4.154761   4.892009
    40  H    2.173653   3.478516   4.144274   4.709089   5.737289
    41  H    1.099729   2.138196   3.349140   2.830412   4.065146
    42  H    1.099814   2.137496   3.312880   2.872556   4.083026
    43  H    3.059348   2.213677   1.078988   3.260136   3.232656
    44  H    2.847584   2.152189   3.188431   1.014705   2.123522
    45  H    4.669283   3.290109   3.256814   2.158334   1.078867
    46  O    7.820336   6.331699   5.321699   5.899177   4.548938
    47  H    8.084706   6.580414   5.705361   5.971353   4.604791
    48  H    8.607810   7.134022   6.091960   6.730131   5.392352
    49  Ca   5.978701   4.595889   3.340775   4.647079   3.531651
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.256454   0.000000
    23  H    7.902446   1.773701   0.000000
    24  H    8.047752   1.769244   1.776760   0.000000
    25  H    8.017280   2.500888   2.540625   3.101697   0.000000
    26  H    8.155623   2.500930   3.098372   2.554080   1.756717
    27  H    5.682632   4.811405   3.747366   4.625387   2.824773
    28  H    6.199191   4.223737   3.928223   2.884660   3.846420
    29  H    3.744397   6.331739   5.449383   4.970187   5.405846
    30  H    7.361386   6.910009   5.222707   6.455990   7.046682
    31  H    8.935460   7.707143   6.167109   7.598114   7.917580
    32  H    7.840924   8.582577   6.889142   8.186964   8.492622
    33  H    7.860701   6.402832   4.857148   6.502624   5.969791
    34  H    8.308510   8.158517   6.596557   8.206087   7.598899
    35  H    5.278754   5.705904   4.057818   5.291203   4.635054
    36  H    6.741776   9.627398   7.924218   9.274855   8.705905
    37  H    4.693203   9.933849   8.275075   9.327439   8.614630
    38  H    4.398012   9.967083   8.508363   8.456379   9.802522
    39  H    4.410067   9.243517   7.996311   7.597604   9.172392
    40  H    5.510065  10.854088   9.560461   9.215675  10.870835
    41  H    4.341498  11.269149  10.067761   9.642222  10.822383
    42  H    4.324316  11.856734  10.468181  10.318549  11.348592
    43  H    2.192324   8.344533   6.879182   6.974314   7.668353
    44  H    3.199402  11.969292  10.713823  10.549246  10.924774
    45  H    2.171348  11.029472   9.800232   9.869969   9.538610
    46  O    4.043993   9.174120   8.016593   8.646692   7.096517
    47  H    4.346433   9.705773   8.657901   9.156530   7.563270
    48  H    4.861481   9.439948   8.273667   9.068326   7.296691
    49  Ca   2.433582   7.807805   6.444748   6.973658   6.199675
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.897216   0.000000
    28  H    2.781514   4.217149   0.000000
    29  H    4.923578   4.247758   2.556809   0.000000
    30  H    7.999067   5.942812   7.578299   7.360391   0.000000
    31  H    9.070300   7.010201   9.050622   9.005092   1.774400
    32  H    9.568925   7.041465   9.116720   8.575283   1.776733
    33  H    7.359370   4.846591   7.694012   7.694551   2.535955
    34  H    9.019176   6.123414   9.197192   8.852354   3.097617
    35  H    5.733952   2.582684   5.460869   4.993004   3.557371
    36  H    9.938877   6.490822   9.486912   8.401015   4.093340
    37  H    9.617621   5.952265   8.750030   7.114075   5.551149
    38  H    9.761110   8.136518   7.468470   5.726152   6.597339
    39  H    8.833661   7.831620   6.305201   4.683552   7.250461
    40  H   10.575858   9.443029   8.060665   6.416764   8.112309
    41  H   10.432655   9.169478   7.795874   5.682246   9.315416
    42  H   11.213288   9.421734   8.746592   6.552443   8.818159
    43  H    7.753101   5.711040   5.637661   3.584158   5.890099
    44  H   10.762562   8.792134   8.402341   5.890611   9.941484
    45  H    9.604145   7.158377   7.688260   5.174605   9.426111
    46  O    7.785432   4.435983   7.099773   5.431809   8.214104
    47  H    8.113809   5.056220   7.379519   5.662874   9.139220
    48  H    8.169025   4.630889   7.753398   6.254534   8.276839
    49  Ca   6.736848   3.546945   5.536355   3.682944   6.367588
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770361   0.000000
    33  H    2.498601   3.098495   0.000000
    34  H    2.500394   2.554130   1.756477   0.000000
    35  H    4.717083   4.494704   2.861706   3.950964   0.000000
    36  H    4.327567   3.071988   3.824085   2.714024   4.216880
    37  H    6.389877   5.060561   5.393855   4.890909   4.248363
    38  H    8.232728   7.055553   8.399778   8.770310   6.730484
    39  H    8.987476   8.064935   8.898459   9.575373   6.924781
    40  H    9.752756   8.667002  10.003547  10.464205   8.280262
    41  H   11.023229   9.878505  10.749524  11.243656   8.520491
    42  H   10.420103   9.079307  10.340126  10.570025   8.359338
    43  H    7.594317   6.559666   6.982024   7.554706   4.700735
    44  H   11.553205  10.268745  10.840738  11.143037   8.394747
    45  H   10.925694   9.750077   9.729446  10.040895   7.136411
    46  O    9.325770   8.549580   7.396158   7.755745   5.010108
    47  H   10.284632   9.507273   8.339130   8.729467   5.895916
    48  H    9.227332   8.487815   7.218126   7.447257   5.109110
    49  Ca   7.747461   6.933441   6.139202   6.715120   3.435146
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553497   0.000000
    38  H    7.470131   6.536464   0.000000
    39  H    8.564679   7.518869   1.783903   0.000000
    40  H    9.234622   8.246610   1.767406   1.768899   0.000000
    41  H    9.748388   8.154886   3.093497   2.537269   2.489351
    42  H    8.810105   7.266270   2.533071   3.092630   2.489606
    43  H    6.326830   4.978343   2.651168   2.738008   3.999266
    44  H    9.260201   7.115906   4.763634   4.716115   5.004176
    45  H    8.213131   5.824146   5.972395   5.945490   6.760528
    46  O    6.512167   4.498500   8.134033   8.202016   9.458172
    47  H    7.462245   5.362784   8.632079   8.588909   9.841052
    48  H    6.243214   4.378865   8.789787   8.973444  10.197171
    49  Ca   5.577730   3.788619   5.963977   5.998717   7.340677
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760170   0.000000
    43  H    3.839202   3.773158   0.000000
    44  H    2.856653   2.932821   4.217473   0.000000
    45  H    4.933911   4.962418   4.250438   2.550219   0.000000
    46  O    8.348132   8.276775   5.624523   6.633904   4.240194
    47  H    8.507877   8.545741   6.138577   6.604335   4.100978
    48  H    9.194486   9.012169   6.323542   7.460585   5.071774
    49  Ca   6.599027   6.562058   3.375252   5.586633   3.833752
                   46         47         48         49
    46  O    0.000000
    47  H    0.978157   0.000000
    48  H    0.978778   1.591481   0.000000
    49  Ca   2.399142   3.088461   3.057193   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.259998   -3.342640   -1.759257
      2          6           0        3.796979   -3.698947   -0.320197
      3          6           0        2.446684   -3.130074    0.016174
      4          6           0        2.059786   -2.036928    0.776245
      5          7           0        1.248609   -3.641702   -0.500895
      6          6           0        0.203693   -2.876501   -0.062894
      7          7           0        0.657329   -1.876437    0.720836
      8          6           0        3.391130    3.557643   -2.518116
      9          6           0        3.717847    3.317472   -1.018623
     10          6           0        2.506263    2.964183   -0.199832
     11          6           0        1.971717    1.744562    0.185317
     12          7           0        1.611321    3.916536    0.305783
     13          6           0        0.594891    3.279898    0.962372
     14          7           0        0.774807    1.943588    0.911008
     15          6           0       -4.020985    0.033134   -3.536110
     16          6           0       -4.992965   -0.023907   -2.338967
     17          6           0       -4.287950   -0.061537   -1.009156
     18          6           0       -2.945761    0.011366   -0.667504
     19          7           0       -4.957090   -0.183211    0.215557
     20          6           0       -4.043571   -0.180983    1.233767
     21          7           0       -2.795509   -0.063330    0.736614
     22          1           0        5.251521   -3.768481   -1.946502
     23          1           0        4.324722   -2.256971   -1.897567
     24          1           0        3.577627   -3.744444   -2.518974
     25          1           0        4.524855   -3.315701    0.403261
     26          1           0        3.784165   -4.790717   -0.198203
     27          1           0        2.694332   -1.390413    1.363361
     28          1           0        1.172432   -4.459577   -1.095989
     29          1           0       -0.827016   -3.068988   -0.317693
     30          1           0        2.947509    2.664614   -2.973651
     31          1           0        4.309183    3.798646   -3.064826
     32          1           0        2.693525    4.393547   -2.652612
     33          1           0        4.444731    2.501990   -0.933320
     34          1           0        4.203344    4.209716   -0.600726
     35          1           0        2.362383    0.761487   -0.025664
     36          1           0        1.713080    4.921382    0.210468
     37          1           0       -0.222132    3.797819    1.440472
     38          1           0       -3.396885    0.934857   -3.504197
     39          1           0       -3.367743   -0.847764   -3.565234
     40          1           0       -4.586740    0.057456   -4.472773
     41          1           0       -5.638028   -0.909498   -2.433983
     42          1           0       -5.660726    0.849398   -2.370983
     43          1           0       -2.106165    0.120404   -1.336387
     44          1           0       -5.962803   -0.257256    0.328184
     45          1           0       -4.315309   -0.260562    2.274814
     46          8           0       -0.485572    0.142718    4.049561
     47          1           0       -0.995301   -0.407145    4.677747
     48          1           0        0.102682    0.738518    4.556500
     49         20           0       -0.543274    0.028869    1.653817
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1814415      0.1327577      0.1078565
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.3373836782 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12404 LenP2D=   47847.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.002705    0.000438    0.002563 Ang=   0.43 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11902735     A.U. after   10 cycles
            NFock= 10  Conv=0.48D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12404 LenP2D=   47847.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000020703   -0.000173860   -0.000361003
      3        6           0.000093178    0.000096691    0.000240212
      4        6          -0.000063300   -0.000419749    0.000077756
      5        7           0.000044885    0.000091293   -0.000101822
      6        6           0.000144665   -0.000183599    0.000123295
      7        7          -0.000272659    0.000448327   -0.000216133
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000077505   -0.000206703    0.000126061
     10        6           0.000212240   -0.000050889    0.000185905
     11        6          -0.000054203    0.000547085    0.000285849
     12        7          -0.000168715    0.000068194   -0.000382147
     13        6           0.000190582    0.000174631    0.000106229
     14        7          -0.000177037   -0.000475014   -0.000223922
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000379534   -0.000042346   -0.000180536
     17        6          -0.001135920    0.000319597    0.001117247
     18        6           0.001005117   -0.000135026    0.000234557
     19        7          -0.000062843   -0.000042201   -0.001013613
     20        6           0.000760425    0.000143627    0.000239867
     21        7          -0.000431774   -0.000188006   -0.000288662
     22        1           0.000033873    0.000015148    0.000039764
     23        1          -0.000005280    0.000019175   -0.000019106
     24        1          -0.000006150   -0.000010222    0.000028416
     25        1          -0.000027994    0.000023082    0.000009131
     26        1          -0.000080766    0.000050188   -0.000065813
     27        1          -0.000003708    0.000095085    0.000108369
     28        1           0.000016666    0.000029756    0.000086905
     29        1           0.000014357   -0.000002541   -0.000024682
     30        1           0.000027322    0.000017805    0.000012777
     31        1           0.000019016    0.000003197   -0.000010543
     32        1           0.000044397    0.000002801    0.000037080
     33        1          -0.000030820   -0.000039105   -0.000026617
     34        1          -0.000061440   -0.000028561   -0.000050899
     35        1          -0.000023323   -0.000116973   -0.000019886
     36        1           0.000159032    0.000057688    0.000158520
     37        1          -0.000048804    0.000012939   -0.000058109
     38        1          -0.000025223   -0.000018866   -0.000002947
     39        1          -0.000020568    0.000000925    0.000012162
     40        1          -0.000037706   -0.000012834    0.000029309
     41        1          -0.000071019   -0.000019020    0.000008705
     42        1          -0.000028213   -0.000025474   -0.000045467
     43        1          -0.000076331    0.000026073   -0.000024748
     44        1           0.000037841   -0.000019867    0.000106799
     45        1          -0.000093299   -0.000041310   -0.000055092
     46        8           0.000529300    0.000058380    0.001274666
     47        1          -0.000423263   -0.000327930   -0.000420732
     48        1           0.000093981    0.000131412   -0.000203230
     49       20          -0.000409589    0.000117070   -0.000688824
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001274666 RMS     0.000274911

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000730539 RMS     0.000132114
 Search for a local minimum.
 Step number  23 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23
 DE= -4.86D-05 DEPred=-4.22D-05 R= 1.15D+00
 TightC=F SS=  1.41D+00  RLast= 1.33D-01 DXNew= 3.6199D+00 3.9809D-01
 Trust test= 1.15D+00 RLast= 1.33D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00113   0.00225   0.00230   0.00230   0.00242
     Eigenvalues ---    0.00446   0.00721   0.00806   0.01412   0.01473
     Eigenvalues ---    0.01516   0.01795   0.01845   0.01882   0.01889
     Eigenvalues ---    0.01923   0.01980   0.02062   0.02170   0.02255
     Eigenvalues ---    0.02282   0.02296   0.02542   0.02665   0.02784
     Eigenvalues ---    0.03070   0.03390   0.03975   0.04008   0.04089
     Eigenvalues ---    0.04164   0.04471   0.04727   0.05033   0.05326
     Eigenvalues ---    0.05333   0.05339   0.05348   0.05369   0.05405
     Eigenvalues ---    0.05549   0.05552   0.05572   0.07294   0.08567
     Eigenvalues ---    0.08954   0.09434   0.09461   0.09484   0.09642
     Eigenvalues ---    0.10442   0.11720   0.11825   0.12327   0.12897
     Eigenvalues ---    0.12927   0.12967   0.14967   0.15790   0.15992
     Eigenvalues ---    0.15994   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16003   0.16005
     Eigenvalues ---    0.16011   0.16013   0.16018   0.16034   0.16076
     Eigenvalues ---    0.16404   0.16602   0.19146   0.20322   0.21285
     Eigenvalues ---    0.22097   0.22761   0.22891   0.23214   0.23339
     Eigenvalues ---    0.23544   0.23663   0.24095   0.24638   0.24948
     Eigenvalues ---    0.27043   0.27438   0.27712   0.28173   0.31935
     Eigenvalues ---    0.32035   0.32479   0.33712   0.33720   0.33789
     Eigenvalues ---    0.33796   0.33875   0.33910   0.34022   0.34023
     Eigenvalues ---    0.34093   0.34100   0.34114   0.34214   0.34238
     Eigenvalues ---    0.34318   0.34546   0.35726   0.36136   0.36250
     Eigenvalues ---    0.36323   0.36361   0.36411   0.39291   0.39416
     Eigenvalues ---    0.40357   0.42628   0.43018   0.43074   0.45249
     Eigenvalues ---    0.45429   0.45549   0.45577   0.45632   0.48534
     Eigenvalues ---    0.49146   0.49733   0.51027   0.52394   0.53884
     Eigenvalues ---    0.54347   0.55190   0.577521000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-9.37182590D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.48818   -3.68820    2.22104   -0.70020    0.67918
 Iteration  1 RMS(Cart)=  0.02145850 RMS(Int)=  0.00014000
 Iteration  2 RMS(Cart)=  0.00024070 RMS(Int)=  0.00004231
 New curvilinear step failed, DQL= 3.46D-07 SP=-6.97D-02.
 ITry= 1 IFail=1 DXMaxC= 9.92D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02104750 RMS(Int)=  0.00013514
 Iteration  2 RMS(Cart)=  0.00023311 RMS(Int)=  0.00004229
 New curvilinear step failed, DQL= 2.05D-07 SP=-1.13D-01.
 ITry= 2 IFail=1 DXMaxC= 9.74D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02064123 RMS(Int)=  0.00013045
 Iteration  2 RMS(Cart)=  0.00022572 RMS(Int)=  0.00004228
 New curvilinear step failed, DQL= 1.83D-07 SP=-1.20D-01.
 ITry= 3 IFail=1 DXMaxC= 9.56D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02023999 RMS(Int)=  0.00012592
 Iteration  2 RMS(Cart)=  0.00021855 RMS(Int)=  0.00004227
 New curvilinear step failed, DQL= 1.70D-07 SP=-1.22D-01.
 ITry= 4 IFail=1 DXMaxC= 9.38D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01984407 RMS(Int)=  0.00012157
 Iteration  2 RMS(Cart)=  0.00021159 RMS(Int)=  0.00004226
 New curvilinear step failed, DQL= 1.58D-07 SP=-1.25D-01.
 ITry= 5 IFail=1 DXMaxC= 9.20D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01945380 RMS(Int)=  0.00011738
 Iteration  2 RMS(Cart)=  0.00020485 RMS(Int)=  0.00004226
 New curvilinear step failed, DQL= 1.47D-07 SP=-1.27D-01.
 ITry= 6 IFail=1 DXMaxC= 9.02D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01906953 RMS(Int)=  0.00011337
 Iteration  2 RMS(Cart)=  0.00019833 RMS(Int)=  0.00004226
 New curvilinear step failed, DQL= 1.37D-07 SP=-1.29D-01.
 ITry= 7 IFail=1 DXMaxC= 8.84D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01869164 RMS(Int)=  0.00010952
 Iteration  2 RMS(Cart)=  0.00019201 RMS(Int)=  0.00004226
 New curvilinear step failed, DQL= 1.27D-07 SP=-1.31D-01.
 ITry= 8 IFail=1 DXMaxC= 8.67D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01832052 RMS(Int)=  0.00010584
 Iteration  2 RMS(Cart)=  0.00018589 RMS(Int)=  0.00004227
 New curvilinear step failed, DQL= 1.18D-07 SP=-1.31D-01.
 ITry= 9 IFail=1 DXMaxC= 8.49D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01795658 RMS(Int)=  0.00010232
 Iteration  2 RMS(Cart)=  0.00017998 RMS(Int)=  0.00004227
 New curvilinear step failed, DQL= 1.10D-07 SP=-1.35D-01.
 ITry=10 IFail=1 DXMaxC= 8.31D-02 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00429437 RMS(Int)=  0.00547010 XScale=  4.99978918
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00429409 RMS(Int)=  0.00410252 XScale=  2.49975719
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00429302 RMS(Int)=  0.00273513 XScale=  1.66643227
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00429047 RMS(Int)=  0.00136854 XScale=  1.24979460
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00428394 RMS(Int)=  0.00006057 XScale=  0.99984994
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00008764 RMS(Int)=  0.00003705 XScale=  0.99993223
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000040 RMS(Int)=  0.00003705 XScale=  0.99994893
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000575 RMS(Int)=  0.00000773 XScale=  5.05374909
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39525  -0.00007   0.00003   0.00000   0.00003  -6.39522
    Y1       -5.00424  -0.00001   0.00003   0.00000   0.00005  -5.00418
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86640   0.00017   0.00002   0.00000   0.00003  -3.86637
    Y8        7.95288   0.00002  -0.00003   0.00000  -0.00007   7.95281
    Z8        5.10348   0.00017   0.00000   0.00000   0.00000   5.10348
   X15        9.87686  -0.00007  -0.00005   0.00000  -0.00006   9.87680
   Y15        0.52826  -0.00004   0.00000   0.00000   0.00002   0.52828
   Z15        4.60240   0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93500   0.00007   0.00019  -0.00017   0.00001   2.93501
    R2        2.06968  -0.00002   0.00011  -0.00013  -0.00002   2.06966
    R3        2.07181   0.00002  -0.00008   0.00013   0.00005   2.07187
    R4        2.07375   0.00001   0.00016   0.00001   0.00018   2.07393
    R5        2.84092  -0.00012  -0.00038   0.00004  -0.00032   2.84060
    R6        2.07015   0.00002   0.00000   0.00007   0.00008   2.07023
    R7        2.07613  -0.00005   0.00011  -0.00014  -0.00004   2.07609
    R8        2.62009  -0.00016  -0.00082   0.00037  -0.00040   2.61969
    R9        2.64866   0.00000   0.00056  -0.00021   0.00034   2.64899
   R10        2.66961   0.00000   0.00018  -0.00016   0.00004   2.66965
   R11        2.03997   0.00001   0.00010  -0.00008   0.00002   2.03999
   R12        2.58363  -0.00005  -0.00009  -0.00005  -0.00016   2.58346
   R13        1.91680   0.00004  -0.00001   0.00003   0.00003   1.91683
   R14        2.54948   0.00022   0.00024   0.00015   0.00039   2.54987
   R15        2.03910   0.00001   0.00008  -0.00004   0.00004   2.03914
   R16        4.60647  -0.00007  -0.00214   0.00037  -0.00173   4.60474
   R17        2.93541  -0.00014  -0.00066  -0.00009  -0.00075   2.93466
   R18        2.07165   0.00000  -0.00010   0.00015   0.00005   2.07170
   R19        2.06991  -0.00002  -0.00002  -0.00004  -0.00006   2.06985
   R20        2.07309   0.00003   0.00015  -0.00006   0.00009   2.07318
   R21        2.84287  -0.00009  -0.00019  -0.00004  -0.00019   2.84268
   R22        2.07065   0.00004  -0.00003   0.00021   0.00017   2.07082
   R23        2.07564   0.00003   0.00028  -0.00023   0.00005   2.07569
   R24        2.61954  -0.00033  -0.00156   0.00069  -0.00078   2.61876
   R25        2.64801   0.00020   0.00141  -0.00063   0.00075   2.64876
   R26        2.67170   0.00003   0.00005   0.00019   0.00029   2.67199
   R27        2.03843   0.00010  -0.00001   0.00025   0.00024   2.03867
   R28        2.58385   0.00009   0.00030  -0.00024   0.00001   2.58386
   R29        1.91707   0.00005   0.00009   0.00001   0.00009   1.91717
   R30        2.54989   0.00025   0.00056  -0.00010   0.00046   2.55036
   R31        2.03911   0.00001   0.00004  -0.00004   0.00001   2.03911
   R32        4.61157  -0.00005  -0.00363   0.00046  -0.00310   4.60847
   R33        2.91603   0.00002  -0.00037   0.00012  -0.00026   2.91577
   R34        2.07321   0.00000  -0.00001   0.00001   0.00000   2.07321
   R35        2.07315   0.00002   0.00007   0.00007   0.00014   2.07329
   R36        2.06837  -0.00001   0.00000  -0.00003  -0.00002   2.06835
   R37        2.84519   0.00003   0.00034  -0.00021   0.00015   2.84534
   R38        2.07819  -0.00002  -0.00013   0.00009  -0.00004   2.07814
   R39        2.07835  -0.00003   0.00006  -0.00011  -0.00005   2.07830
   R40        2.62087  -0.00060  -0.00082  -0.00032  -0.00110   2.61977
   R41        2.64729   0.00073   0.00127   0.00030   0.00156   2.64885
   R42        2.67228   0.00054   0.00114   0.00023   0.00139   2.67367
   R43        2.03899   0.00003   0.00016  -0.00002   0.00014   2.03913
   R44        2.58504  -0.00037  -0.00048  -0.00035  -0.00084   2.58420
   R45        1.91751   0.00000   0.00002  -0.00002  -0.00001   1.91751
   R46        2.54844   0.00029   0.00038  -0.00010   0.00028   2.54872
   R47        2.03876   0.00006   0.00012   0.00002   0.00014   2.03890
   R48        4.59880   0.00029  -0.00279   0.00207  -0.00070   4.59810
   R49        1.84845   0.00036   0.00056  -0.00007   0.00049   1.84894
   R50        1.84962   0.00010   0.00068   0.00001   0.00069   1.85031
   R51        4.53372  -0.00067  -0.00014  -0.00192  -0.00206   4.53166
    A1        1.91676   0.00007   0.00081  -0.00011   0.00070   1.91746
    A2        1.94085  -0.00004   0.00010  -0.00036  -0.00026   1.94059
    A3        1.95204   0.00002   0.00041   0.00005   0.00046   1.95250
    A4        1.88600  -0.00001  -0.00029   0.00015  -0.00014   1.88586
    A5        1.87781  -0.00005  -0.00064  -0.00007  -0.00071   1.87711
    A6        1.88804   0.00001  -0.00045   0.00036  -0.00009   1.88795
    A7        1.96955  -0.00026  -0.00092   0.00023  -0.00065   1.96890
    A8        1.91087   0.00007  -0.00014   0.00009  -0.00004   1.91083
    A9        1.91170   0.00008   0.00112  -0.00042   0.00067   1.91237
   A10        1.89299   0.00008  -0.00016  -0.00028  -0.00045   1.89254
   A11        1.91848   0.00010   0.00069   0.00002   0.00070   1.91917
   A12        1.85675  -0.00006  -0.00059   0.00037  -0.00021   1.85654
   A13        2.30721  -0.00023  -0.00006  -0.00057  -0.00057   2.30664
   A14        2.14968   0.00019   0.00020   0.00038   0.00052   2.15020
   A15        1.82503   0.00004  -0.00004   0.00021   0.00017   1.82520
   A16        1.92313   0.00007   0.00021  -0.00002   0.00018   1.92331
   A17        2.22221  -0.00006  -0.00030   0.00015  -0.00015   2.22205
   A18        2.13749  -0.00002   0.00021  -0.00013   0.00009   2.13757
   A19        1.90795   0.00000   0.00005  -0.00036  -0.00030   1.90765
   A20        2.18335   0.00000  -0.00018   0.00029   0.00011   2.18346
   A21        2.19179   0.00000   0.00014   0.00008   0.00022   2.19201
   A22        1.92197  -0.00001  -0.00022   0.00046   0.00027   1.92223
   A23        2.15862   0.00003   0.00064  -0.00039   0.00023   2.15886
   A24        2.20258  -0.00001  -0.00042  -0.00008  -0.00051   2.20208
   A25        1.84666  -0.00009   0.00000  -0.00029  -0.00031   1.84635
   A26        2.16849   0.00042  -0.00015   0.00108   0.00104   2.16954
   A27        2.26025  -0.00032   0.00074  -0.00070  -0.00007   2.26018
   A28        1.93937   0.00003  -0.00005   0.00004  -0.00001   1.93936
   A29        1.91723   0.00000   0.00024  -0.00007   0.00017   1.91740
   A30        1.94971   0.00005   0.00041   0.00014   0.00056   1.95027
   A31        1.88704  -0.00001   0.00006  -0.00004   0.00002   1.88705
   A32        1.88855  -0.00005  -0.00063   0.00006  -0.00057   1.88798
   A33        1.87982  -0.00002  -0.00005  -0.00014  -0.00019   1.87963
   A34        1.97394   0.00010   0.00137  -0.00014   0.00130   1.97524
   A35        1.90683   0.00001  -0.00084   0.00065  -0.00018   1.90665
   A36        1.91202   0.00000   0.00113  -0.00046   0.00063   1.91265
   A37        1.89348  -0.00006  -0.00070  -0.00014  -0.00085   1.89263
   A38        1.91737  -0.00005  -0.00068   0.00004  -0.00066   1.91671
   A39        1.85638  -0.00001  -0.00042   0.00006  -0.00035   1.85603
   A40        2.30286  -0.00039  -0.00055  -0.00068  -0.00111   2.30175
   A41        2.15453   0.00035   0.00084   0.00047   0.00122   2.15576
   A42        1.82495   0.00004  -0.00015   0.00026   0.00011   1.82506
   A43        1.92327   0.00016   0.00067  -0.00020   0.00043   1.92370
   A44        2.22413  -0.00002   0.00034  -0.00010   0.00026   2.22439
   A45        2.13566  -0.00014  -0.00100   0.00033  -0.00065   2.13500
   A46        1.90879  -0.00007  -0.00010  -0.00032  -0.00039   1.90839
   A47        2.18368   0.00004  -0.00002   0.00021   0.00020   2.18388
   A48        2.19060   0.00004   0.00012   0.00011   0.00024   2.19084
   A49        1.92167  -0.00003  -0.00039   0.00070   0.00033   1.92200
   A50        2.15573   0.00000   0.00025  -0.00055  -0.00031   2.15542
   A51        2.20578   0.00003   0.00014  -0.00015  -0.00003   2.20575
   A52        1.84609  -0.00010  -0.00002  -0.00044  -0.00048   1.84561
   A53        2.09792   0.00001  -0.00469  -0.00140  -0.00584   2.09208
   A54        2.33703   0.00009   0.00468   0.00190   0.00642   2.34346
   A55        1.94565   0.00000  -0.00017   0.00011  -0.00006   1.94559
   A56        1.94548   0.00000   0.00034  -0.00018   0.00016   1.94564
   A57        1.91680   0.00007   0.00054  -0.00009   0.00045   1.91725
   A58        1.89865  -0.00002  -0.00048   0.00009  -0.00039   1.89826
   A59        1.87619  -0.00001   0.00012   0.00010   0.00022   1.87641
   A60        1.87853  -0.00003  -0.00037  -0.00003  -0.00040   1.87813
   A61        1.97272  -0.00004   0.00057  -0.00038   0.00022   1.97294
   A62        1.90944   0.00001   0.00015   0.00008   0.00021   1.90966
   A63        1.90764   0.00004   0.00012   0.00010   0.00022   1.90786
   A64        1.90800   0.00000  -0.00016  -0.00017  -0.00033   1.90767
   A65        1.90696  -0.00002  -0.00096   0.00024  -0.00073   1.90623
   A66        1.85540   0.00002   0.00025   0.00015   0.00041   1.85581
   A67        2.30423   0.00050   0.00261   0.00026   0.00291   2.30714
   A68        2.15396  -0.00045  -0.00258   0.00001  -0.00263   2.15133
   A69        1.82498  -0.00006  -0.00003  -0.00026  -0.00029   1.82470
   A70        1.92266   0.00014   0.00026   0.00018   0.00043   1.92309
   A71        2.22137   0.00000   0.00014   0.00011   0.00026   2.22163
   A72        2.13909  -0.00015  -0.00042  -0.00030  -0.00071   2.13838
   A73        1.90880   0.00004  -0.00015   0.00020   0.00006   1.90886
   A74        2.18560  -0.00012   0.00003  -0.00052  -0.00049   2.18511
   A75        2.18877   0.00009   0.00012   0.00033   0.00044   2.18921
   A76        1.92173   0.00004   0.00039  -0.00001   0.00039   1.92212
   A77        2.15307   0.00007   0.00010   0.00037   0.00046   2.15353
   A78        2.20839  -0.00011  -0.00048  -0.00036  -0.00085   2.20753
   A79        1.84660  -0.00017  -0.00047  -0.00011  -0.00059   1.84601
   A80        2.06073  -0.00001  -0.00200   0.00029  -0.00163   2.05910
   A81        2.37585   0.00018   0.00248  -0.00017   0.00223   2.37807
   A82        1.89944  -0.00033  -0.00110  -0.00045  -0.00154   1.89789
   A83        2.21692   0.00041   0.00619   0.00017   0.00637   2.22329
   A84        2.16583  -0.00009  -0.00516   0.00033  -0.00482   2.16101
   A85        1.80364   0.00011  -0.00660  -0.00250  -0.00892   1.79472
   A86        1.85663  -0.00002  -0.00389  -0.00051  -0.00446   1.85217
   A87        1.99045  -0.00020  -0.00445  -0.00118  -0.00563   1.98482
   A88        1.99860  -0.00015   0.00303   0.00192   0.00496   2.00356
   A89        1.82733   0.00006   0.00593   0.00138   0.00718   1.83452
   A90        1.98277   0.00018   0.00481   0.00064   0.00548   1.98825
    D1        3.12807  -0.00001  -0.00049  -0.00065  -0.00113   3.12694
    D2        1.01796   0.00002   0.00042  -0.00051  -0.00010   1.01786
    D3       -1.01178   0.00000   0.00058  -0.00077  -0.00020  -1.01198
    D4        1.04140  -0.00001  -0.00071  -0.00054  -0.00124   1.04016
    D5       -1.06871   0.00001   0.00020  -0.00040  -0.00021  -1.06892
    D6       -3.09845   0.00000   0.00035  -0.00066  -0.00031  -3.09876
    D7       -1.07155  -0.00001  -0.00048  -0.00078  -0.00126  -1.07281
    D8        3.10152   0.00002   0.00042  -0.00064  -0.00023   3.10129
    D9        1.07178   0.00000   0.00058  -0.00090  -0.00033   1.07146
   D10       -1.79151  -0.00005  -0.01946  -0.00551  -0.02501  -1.81652
   D11        1.28745  -0.00003  -0.01706  -0.00501  -0.02210   1.26535
   D12        0.32877  -0.00008  -0.02034  -0.00544  -0.02580   0.30297
   D13       -2.87547  -0.00005  -0.01794  -0.00494  -0.02288  -2.89835
   D14        2.35213  -0.00005  -0.02076  -0.00514  -0.02593   2.32620
   D15       -0.85210  -0.00003  -0.01836  -0.00464  -0.02301  -0.87511
   D16        3.08163   0.00009   0.00172   0.00062   0.00238   3.08401
   D17       -0.08835   0.00008   0.00652   0.00067   0.00720  -0.08115
   D18       -0.00580   0.00007  -0.00036   0.00017  -0.00016  -0.00595
   D19        3.10742   0.00005   0.00444   0.00023   0.00466   3.11207
   D20       -3.09148  -0.00007  -0.00196   0.00054  -0.00145  -3.09294
   D21        0.06373  -0.00005  -0.00299  -0.00066  -0.00366   0.06007
   D22        0.00217  -0.00006  -0.00013   0.00089   0.00075   0.00292
   D23       -3.12580  -0.00004  -0.00115  -0.00030  -0.00146  -3.12726
   D24        0.00730  -0.00005   0.00072  -0.00118  -0.00049   0.00681
   D25       -3.01158  -0.00008  -0.00395  -0.00181  -0.00584  -3.01742
   D26       -3.10754  -0.00004  -0.00380  -0.00123  -0.00503  -3.11257
   D27        0.15676  -0.00006  -0.00847  -0.00187  -0.01037   0.14639
   D28        0.00238   0.00003   0.00060  -0.00170  -0.00111   0.00127
   D29       -3.13418   0.00006   0.00015  -0.00019  -0.00002  -3.13420
   D30        3.13027   0.00001   0.00162  -0.00049   0.00111   3.13138
   D31       -0.00629   0.00004   0.00118   0.00102   0.00220  -0.00409
   D32       -0.00582   0.00002  -0.00079   0.00174   0.00097  -0.00485
   D33        3.00426   0.00011   0.00415   0.00259   0.00680   3.01106
   D34        3.13059  -0.00002  -0.00033   0.00018  -0.00015   3.13044
   D35       -0.14252   0.00008   0.00462   0.00104   0.00568  -0.13684
   D36        0.79200   0.00010   0.01939   0.00055   0.01991   0.81191
   D37        2.90276  -0.00003   0.01794   0.00128   0.01927   2.92203
   D38       -1.18090   0.00005   0.01817   0.00090   0.01910  -1.16179
   D39       -2.19636   0.00003   0.01362  -0.00033   0.01323  -2.18313
   D40       -0.08560  -0.00009   0.01217   0.00040   0.01259  -0.07301
   D41        2.11393  -0.00002   0.01240   0.00003   0.01242   2.12635
   D42       -1.04267   0.00000   0.00034   0.00074   0.00107  -1.04160
   D43        1.06814   0.00000  -0.00023   0.00093   0.00071   1.06885
   D44        3.09532   0.00000  -0.00058   0.00112   0.00054   3.09586
   D45       -3.13000   0.00000   0.00015   0.00081   0.00095  -3.12905
   D46       -1.01919   0.00000  -0.00043   0.00101   0.00059  -1.01859
   D47        1.00799  -0.00001  -0.00077   0.00119   0.00042   1.00842
   D48        1.06829  -0.00001  -0.00021   0.00094   0.00071   1.06900
   D49       -3.10409   0.00000  -0.00079   0.00113   0.00036  -3.10373
   D50       -1.07691  -0.00001  -0.00113   0.00132   0.00019  -1.07672
   D51        1.65994   0.00006   0.00789   0.00147   0.00942   1.66937
   D52       -1.43051   0.00000   0.00245  -0.00014   0.00235  -1.42816
   D53       -0.45841   0.00002   0.00855   0.00083   0.00941  -0.44901
   D54        2.73432  -0.00004   0.00312  -0.00078   0.00234   2.73665
   D55       -2.48101   0.00010   0.00982   0.00081   0.01067  -2.47034
   D56        0.71172   0.00003   0.00438  -0.00080   0.00359   0.71532
   D57       -3.09720  -0.00010  -0.00543  -0.00045  -0.00593  -3.10313
   D58        0.02754  -0.00004  -0.00381   0.00074  -0.00308   0.02446
   D59        0.00031  -0.00004  -0.00074   0.00095   0.00019   0.00051
   D60        3.12505   0.00003   0.00088   0.00214   0.00305   3.12810
   D61        3.10392   0.00004   0.00449   0.00092   0.00541   3.10934
   D62       -0.05358   0.00012   0.00774   0.00134   0.00908  -0.04450
   D63        0.00162   0.00001   0.00031  -0.00030   0.00002   0.00164
   D64        3.12731   0.00009   0.00355   0.00013   0.00368   3.13099
   D65       -0.00212   0.00006   0.00090  -0.00126  -0.00033  -0.00245
   D66        3.07861   0.00001   0.00172  -0.00039   0.00144   3.08004
   D67       -3.12787  -0.00001  -0.00063  -0.00237  -0.00302  -3.13089
   D68       -0.04714  -0.00006   0.00019  -0.00150  -0.00125  -0.04839
   D69       -0.00307   0.00003   0.00026  -0.00050  -0.00023  -0.00330
   D70       -3.14127  -0.00001   0.00257  -0.00164   0.00093  -3.14034
   D71       -3.12868  -0.00005  -0.00300  -0.00093  -0.00391  -3.13259
   D72        0.01630  -0.00009  -0.00069  -0.00206  -0.00275   0.01355
   D73        0.00314  -0.00005  -0.00070   0.00106   0.00034   0.00348
   D74       -3.06543   0.00001  -0.00130   0.00021  -0.00110  -3.06653
   D75        3.14122  -0.00001  -0.00309   0.00224  -0.00086   3.14035
   D76        0.07265   0.00005  -0.00369   0.00139  -0.00230   0.07035
   D77       -0.05782   0.00010   0.00653   0.00353   0.01006  -0.04776
   D78       -2.06935   0.00012   0.01384   0.00477   0.01855  -2.05080
   D79        2.03095  -0.00005   0.00116   0.00170   0.00288   2.03383
   D80        3.00244   0.00003   0.00736   0.00453   0.01192   3.01437
   D81        0.99090   0.00005   0.01466   0.00577   0.02042   1.01132
   D82       -1.19198  -0.00013   0.00199   0.00271   0.00474  -1.18724
   D83       -1.06523   0.00002  -0.00039   0.00087   0.00048  -1.06476
   D84        3.08754   0.00004  -0.00069   0.00129   0.00060   3.08814
   D85        1.06254   0.00000  -0.00115   0.00100  -0.00015   1.06239
   D86        1.06012  -0.00001  -0.00089   0.00094   0.00005   1.06017
   D87       -1.07029   0.00001  -0.00119   0.00136   0.00017  -1.07012
   D88       -3.09529  -0.00003  -0.00165   0.00107  -0.00057  -3.09587
   D89        3.14044  -0.00001  -0.00078   0.00073  -0.00006   3.14039
   D90        1.01003   0.00002  -0.00108   0.00114   0.00006   1.01010
   D91       -1.01497  -0.00003  -0.00154   0.00086  -0.00068  -1.01565
   D92        0.06389  -0.00001  -0.00704  -0.00368  -0.01071   0.05318
   D93       -3.08344  -0.00002  -0.00867  -0.00303  -0.01168  -3.09512
   D94        2.19511  -0.00003  -0.00657  -0.00395  -0.01052   2.18459
   D95       -0.95223  -0.00004  -0.00820  -0.00331  -0.01149  -0.96372
   D96       -2.06426  -0.00003  -0.00689  -0.00373  -0.01062  -2.07488
   D97        1.07159  -0.00003  -0.00852  -0.00308  -0.01159   1.06000
   D98        3.13613   0.00001  -0.00132  -0.00008  -0.00139   3.13474
   D99        0.00601   0.00001  -0.00029   0.00111   0.00082   0.00683
   D100      -0.00052   0.00002   0.00008  -0.00064  -0.00054  -0.00106
   D101      -3.13063   0.00002   0.00112   0.00055   0.00167  -3.12896
   D102      -3.13667  -0.00002   0.00209  -0.00106   0.00100  -3.13567
   D103       0.00065   0.00002   0.00297  -0.00086   0.00210   0.00274
   D104       0.00051  -0.00002   0.00085  -0.00056   0.00027   0.00079
   D105       3.13783   0.00001   0.00173  -0.00037   0.00136   3.13920
   D106       0.00033  -0.00001  -0.00098   0.00160   0.00061   0.00094
   D107       3.13729   0.00001  -0.00032   0.00235   0.00200   3.13929
   D108       3.13109  -0.00001  -0.00196   0.00048  -0.00147   3.12962
   D109      -0.01513   0.00001  -0.00130   0.00123  -0.00008  -0.01521
   D110      -0.00033   0.00001  -0.00153   0.00162   0.00010  -0.00023
   D111       3.13833   0.00002   0.00083  -0.00044   0.00039   3.13872
   D112      -3.13764  -0.00002  -0.00242   0.00143  -0.00099  -3.13863
   D113       0.00102  -0.00001  -0.00006  -0.00064  -0.00070   0.00032
   D114       0.00000   0.00000   0.00151  -0.00194  -0.00043  -0.00043
   D115      -3.13569  -0.00003   0.00071  -0.00290  -0.00218  -3.13788
   D116      -3.13854  -0.00001  -0.00094   0.00020  -0.00073  -3.13927
   D117       0.00895  -0.00004  -0.00174  -0.00075  -0.00249   0.00646
   D118      -1.05290  -0.00004   0.01299   0.00363   0.01654  -1.03635
   D119       0.92759   0.00000   0.00411   0.00127   0.00548   0.93306
   D120       3.02612   0.00012   0.01827   0.00511   0.02344   3.04955
   D121       2.08227   0.00000   0.01388   0.00468   0.01846   2.10073
   D122      -2.22044   0.00004   0.00500   0.00231   0.00739  -2.21304
   D123      -0.12191   0.00015   0.01916   0.00615   0.02536  -0.09655
   D124      -1.31818   0.00024   0.01437   0.00550   0.01996  -1.29822
   D125       3.00630   0.00017   0.02081   0.00821   0.02898   3.03528
   D126       0.81345   0.00019   0.00947   0.00438   0.01381   0.82727
   D127       1.76995   0.00015   0.01324   0.00675   0.02008   1.79002
   D128      -0.18875   0.00008   0.01968   0.00946   0.02910  -0.15965
   D129      -2.38160   0.00010   0.00834   0.00563   0.01393  -2.36767
         Item               Value     Threshold  Converged?
 Maximum Force            0.000730     0.000450     NO 
 RMS     Force            0.000133     0.000300     YES
 Maximum Displacement     0.099190     0.001800     NO 
 RMS     Displacement     0.021444     0.001200     NO 
 Predicted change in Energy=-3.225576D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384205   -2.648098    3.075848
      2          6           0       -3.287647   -3.191964    1.624250
      3          6           0       -2.029158   -2.762257    0.923460
      4          6           0       -1.786710   -1.806521   -0.050994
      5          7           0       -0.763800   -3.280898    1.231493
      6          6           0        0.180534   -2.650466    0.470061
      7          7           0       -0.403632   -1.733922   -0.329565
      8          6           0       -2.045996    4.208448    2.700646
      9          6           0       -2.735912    3.795958    1.371908
     10          6           0       -1.772369    3.271782    0.342496
     11          6           0       -1.386686    1.983573    0.007572
     12          7           0       -1.004365    4.097440   -0.490042
     13          6           0       -0.203030    3.322516   -1.281826
     14          7           0       -0.403081    2.016294   -1.007671
     15          6           0        5.226578    0.279553    2.435485
     16          6           0        5.880945    0.004920    1.065410
     17          6           0        4.878606   -0.129092   -0.050140
     18          6           0        3.498816    0.001325   -0.082685
     19          7           0        5.234771   -0.433221   -1.371293
     20          6           0        4.108631   -0.477889   -2.145805
     21          7           0        3.018679   -0.216630   -1.395602
     22          1           0       -4.322907   -2.976547    3.534604
     23          1           0       -3.364185   -1.551995    3.090482
     24          1           0       -2.562670   -3.013852    3.704941
     25          1           0       -4.146044   -2.837240    1.043312
     26          1           0       -3.354142   -4.288497    1.636916
     27          1           0       -2.514565   -1.198765   -0.566954
     28          1           0       -0.583322   -4.016236    1.906471
     29          1           0        1.234773   -2.875954    0.516073
     30          1           0       -1.524384    3.358156    3.155388
     31          1           0       -2.795939    4.568632    3.413091
     32          1           0       -1.317632    5.014383    2.547233
     33          1           0       -3.480225    3.018449    1.577638
     34          1           0       -3.288639    4.652411    0.962658
     35          1           0       -1.742597    1.059858    0.436432
     36          1           0       -1.047571    5.110890   -0.507621
     37          1           0        0.484200    3.725837   -2.009426
     38          1           0        4.660269    1.219167    2.428968
     39          1           0        4.554109   -0.535736    2.730111
     40          1           0        5.999331    0.366119    3.205771
     41          1           0        6.483028   -0.913370    1.125361
     42          1           0        6.581186    0.818802    0.827094
     43          1           0        2.845564    0.244861    0.740921
     44          1           0        6.181511   -0.592086   -1.700026
     45          1           0        4.123383   -0.691606   -3.203262
     46          8           0       -0.014836   -0.256407   -4.078644
     47          1           0        0.286817   -0.928162   -4.722886
     48          1           0       -0.671821    0.324466   -4.514166
     49         20           0        0.620254   -0.060220   -1.774557
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553143   0.000000
     3  C    2.545969   1.503179   0.000000
     4  C    3.610732   2.641724   1.386281   0.000000
     5  N    3.266283   2.555772   1.401787   2.205654   0.000000
     6  C    4.415597   3.695084   2.258497   2.203132   1.367110
     7  N    4.616966   3.776350   2.295622   1.412720   2.227051
     8  C    6.995985   7.580661   7.193705   6.619561   7.739040
     9  C    6.696981   7.014210   6.611414   5.857764   7.347846
    10  C    6.716711   6.761580   6.067379   5.093544   6.689181
    11  C    5.903963   5.745736   4.875913   3.811595   5.440646
    12  N    7.992591   7.925845   7.078393   5.971732   7.580332
    13  C    8.047200   7.771652   6.724767   5.507268   7.087758
    14  N    6.878866   6.509507   5.404438   4.176551   5.762311
    15  C    9.117390   9.230469   8.011525   7.727903   7.071848
    16  C    9.844967   9.726019   8.381358   7.957425   7.414635
    17  C    9.186471   8.881016   7.456451   6.873151   6.588870
    18  C    8.023201   7.691995   6.261646   5.586241   5.538045
    19  N    9.948342   9.445398   7.965863   7.275324   7.132084
    20  C    9.387123   8.734096   7.232647   6.395979   6.557712
    21  N    8.179415   7.598806   6.110559   5.237126   5.531592
    22  H    1.095215   2.183488   3.482136   4.545081   4.250199
    23  H    1.096384   2.201181   2.818336   3.524498   3.634137
    24  H    1.097476   2.210564   2.843338   4.020797   3.070048
    25  H    2.178847   1.095519   2.121601   2.797561   3.416405
    26  H    2.182278   1.098620   2.143363   3.386161   2.808824
    27  H    4.015825   3.061351   2.213925   1.079516   3.261115
    28  H    3.329293   2.841205   2.151561   3.187892   1.014341
    29  H    5.285767   4.666926   3.291221   3.254936   2.161041
    30  H    6.288112   6.953960   6.534200   6.084701   6.953913
    31  H    7.248517   7.979260   7.779984   7.325367   8.396671
    32  H    7.953853   8.489816   7.976154   7.314064   8.417220
    33  H    5.862048   6.213573   5.995841   5.366635   6.868811
    34  H    7.600798   7.872224   7.520979   6.708284   8.329735
    35  H    4.838422   4.677187   3.863661   2.907861   4.520214
    36  H    8.860192   8.860033   8.062131   6.971757   8.574797
    37  H    9.025056   8.676773   7.550772   6.292811   7.820192
    38  H    8.949177   9.125514   7.928854   7.541123   7.148780
    39  H    8.221827   8.352940   7.180584   7.039561   6.169434
    40  H    9.856629  10.070209   8.913603   8.714890   7.933375
    41  H   10.206664  10.045246   8.713006   8.400601   7.624498
    42  H   10.788203  10.682488   9.325840   8.813912   8.421395
    43  H    7.254731   7.085782   5.730532   5.127695   5.069432
    44  H   10.887565  10.367020   8.888611   8.227192   8.003802
    45  H    9.980930   9.191301   7.692282   6.790363   7.089150
    46  O    8.261937   7.200818   5.946245   4.665228   6.156789
    47  H    8.789474   7.628088   6.372509   5.186290   6.487973
    48  H    8.590779   7.542411   6.398281   5.069910   6.783783
    49  Ca   6.801414   6.052387   4.647546   3.437107   4.617868
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349334   0.000000
     8  C    7.548353   6.869592   0.000000
     9  C    7.132697   6.238118   1.552957   0.000000
    10  C    6.237236   5.232799   2.552074   1.504282   0.000000
    11  C    4.913694   3.860029   3.554913   2.639425   1.385788
    12  N    6.918094   5.864420   3.358245   2.560470   1.401664
    13  C    6.236404   5.149234   4.476771   3.698911   2.259164
    14  N    4.929802   3.811031   4.610458   3.777791   2.296552
    15  C    6.157147   6.587780   8.270239   8.769125   7.894257
    16  C    6.316660   6.668241   9.120309   9.418925   8.352736
    17  C    5.357221   5.527712   8.621554   8.683843   7.480346
    18  C    4.283516   4.277982   7.496115   7.442238   6.217882
    19  N    5.818253   5.879508   9.546484   9.430955   8.109509
    20  C    5.195459   5.023631   9.128487   8.802718   7.405257
    21  N    4.178435   3.892406   7.874737   7.541571   6.176094
    22  H    5.456989   5.642396   7.583136   7.284410   7.465682
    23  H    4.542937   4.527107   5.922186   5.652329   5.775303
    24  H    4.256955   4.751516   7.310073   7.200456   7.172155
    25  H    4.368384   4.136151   7.536489   6.789386   6.591330
    26  H    4.066771   4.370172   8.662611   8.112388   7.831688
    27  H    3.232089   2.190613   6.335197   5.362410   4.622093
    28  H    2.124165   3.200172   8.391398   8.120947   7.548182
    29  H    1.079065   2.168803   8.107068   7.811095   6.845997
    30  H    6.798622   6.271384   1.096296   2.200062   2.825123
    31  H    8.344830   7.710564   1.095320   2.183359   3.486842
    32  H    8.081401   7.392630   1.097078   2.208498   2.846806
    33  H    6.838456   5.973934   2.175835   1.095832   2.122858
    34  H    8.099989   7.125893   2.182170   1.098409   2.142385
    35  H    4.179242   3.191361   3.890030   3.057456   2.214118
    36  H    7.918506   6.877341   3.479114   2.848187   2.151825
    37  H    6.848161   5.780930   5.368387   4.669846   3.290867
    38  H    6.235335   6.478683   7.347353   7.903210   7.067208
    39  H    5.357990   5.947811   8.128317   8.587939   7.760297
    40  H    7.102273   7.609645   8.930057   9.561972   8.777273
    41  H    6.570263   7.086339  10.072676  10.355068   9.288700
    42  H    7.289145   7.526084   9.456646   9.796356   8.719737
    43  H    3.944447   3.952062   6.593777   6.645398   5.535910
    44  H    6.705067   6.822467  10.492993  10.402506   9.075548
    45  H    5.733803   5.462456   9.845196   9.387243   7.939819
    46  O    5.143968   4.048433   8.367754   7.316723   5.923134
    47  H    5.472141   4.519651   9.323926   8.282555   6.894771
    48  H    5.866792   4.671164   8.308260   7.138459   5.786627
    49  Ca   3.455580   2.436724   6.734824   6.002850   4.616145
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205045   0.000000
    13  C    2.203714   1.367321   0.000000
    14  N    1.413954   2.227252   1.349591   0.000000
    15  C    7.248014   7.871444   7.249736   6.823830   0.000000
    16  C    7.606086   8.159391   7.316469   6.916088   1.542960
    17  C    6.612153   7.257165   6.265276   5.780637   2.542913
    18  C    5.273099   6.101044   5.115849   4.487817   3.066554
    19  N    7.182329   7.760820   6.609331   6.157737   3.872941
    20  C    6.394868   7.058181   5.812053   5.279379   4.776163
    21  N    5.120256   5.967925   4.787265   4.104252   4.449522
    22  H    6.757524   8.789300   8.935859   7.805495  10.149035
    23  H    5.090685   7.092603   7.271233   6.188351   8.808223
    24  H    6.326747   8.402183   8.401506   7.223220   8.551633
    25  H    5.650403   7.766023   7.674387   6.463211   9.974898
    26  H    6.772333   8.964895   8.739340   7.446676   9.753642
    27  H    3.424831   5.507850   5.127984   3.871590   8.433586
    28  H    6.344203   8.470673   8.010440   6.701950   7.244902
    29  H    5.544873   7.392850   6.612166   5.379447   5.438371
    30  H    3.437614   3.755812   4.629916   4.515416   7.454633
    31  H    4.501787   4.320441   5.506199   5.637671   9.149464
    32  H    3.954801   3.188096   4.332025   4.739439   8.078230
    33  H    2.814069   3.401383   4.359931   4.142096   9.167654
    34  H    3.413548   2.763374   4.040707   4.376957   9.685041
    35  H    1.078816   3.260406   3.231455   2.189637   7.292084
    36  H    3.187559   1.014522   2.123893   3.200303   8.447996
    37  H    3.256375   2.159269   1.079053   2.171017   7.356919
    38  H    6.558440   6.992365   6.468829   6.171176   1.097097
    39  H    7.003726   7.920376   7.322030   6.712497   1.097140
    40  H    8.209620   8.754059   8.206588   7.840092   1.094523
    41  H    8.460149   9.153077   8.272887   7.781469   2.172132
    42  H    8.094151   8.368088   7.532710   7.319859   2.170869
    43  H    4.633881   5.583869   4.780941   4.092584   2.922666
    44  H    8.174809   8.665594   7.500757   7.116168   4.332908
    45  H    6.915699   7.522654   6.206685   5.713337   5.827148
    46  O    4.857637   5.728282   4.546019   3.840153   8.378158
    47  H    5.801383   6.696327   5.490820   4.790470   8.780779
    48  H    4.869269   5.526255   4.433519   3.902565   9.115414
    49  Ca   3.373556   4.644944   3.516175   2.438697   6.249650
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505687   0.000000
    18  C    2.644367   1.386322   0.000000
    19  N    2.558716   1.401711   2.205195   0.000000
    20  C    3.699473   2.259719   2.204084   1.367500   0.000000
    21  N    3.781300   2.297229   1.414845   2.226785   1.348724
    22  H   10.913508  10.277462   9.117666  11.040179  10.469057
    23  H    9.591524   8.934862   7.718975   9.751982   9.187785
    24  H    9.347446   8.820151   7.757513   9.655460   9.228684
    25  H   10.422038   9.485463   8.232205   9.980447   9.158420
    26  H   10.200337   9.376830   8.265750   9.883415   9.193622
    27  H    8.637017   7.488009   6.151055   7.828489   6.846836
    28  H    7.659232   6.983615   6.063117   7.578387   7.138296
    29  H    5.494372   4.598192   3.709870   5.052631   4.592969
    30  H    8.393516   7.964584   6.854632   8.975053   8.634162
    31  H   10.081041   9.641640   8.526704  10.601942  10.200088
    32  H    8.894382   8.461386   7.432724   9.378978   9.035153
    33  H    9.847601   9.078917   7.782463   9.826566   9.147631
    34  H   10.280613   9.518005   8.294268  10.196054   9.523766
    35  H    7.721846   6.744678   5.372372   7.360763   6.577955
    36  H    8.749268   7.923779   6.852580   8.423237   7.778465
    37  H    7.240490   6.165232   5.164516   6.346094   5.552154
    38  H    2.196301   2.830451   3.023328   4.183590   4.910484
    39  H    2.196369   2.828508   3.051868   4.158765   4.896566
    40  H    2.173851   3.478824   4.147239   4.708823   5.738158
    41  H    1.099707   2.138005   3.346874   2.832308   4.065456
    42  H    1.099789   2.137012   3.316169   2.865886   4.078365
    43  H    3.062091   2.213341   1.079062   3.260300   3.232784
    44  H    2.845064   2.152683   3.188225   1.014701   2.123344
    45  H    4.668590   3.290739   3.257029   2.158253   1.078939
    46  O    7.828781   6.339623   5.327275   5.909263   4.559375
    47  H    8.103658   6.599817   5.719471   5.996698   4.631453
    48  H    8.612347   7.137260   6.093985   6.733467   5.394964
    49  Ca   5.978673   4.594771   3.339511   4.647099   3.532853
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.264068   0.000000
    23  H    7.915119   1.773624   0.000000
    24  H    8.061727   1.768852   1.776798   0.000000
    25  H    8.009316   2.501443   2.540485   3.102020   0.000000
    26  H    8.147951   2.502186   3.098612   2.554970   1.756593
    27  H    5.680496   4.822176   3.771401   4.641761   2.817673
    28  H    6.189920   4.209069   3.899688   2.856062   3.850722
    29  H    3.729454   6.325302   5.434231   4.960693   5.406724
    30  H    7.357312   6.935705   5.243917   6.479393   7.051021
    31  H    8.934878   7.699099   6.155409   7.591683   7.892122
    32  H    7.855764   8.594273   6.899334   8.206275   8.479957
    33  H    7.844849   6.362374   4.815716   6.461887   5.917594
    34  H    8.309705   8.116995   6.559572   8.174272   7.539000
    35  H    5.258851   5.705193   4.061441   5.286850   4.618683
    36  H    6.760574   9.616342   7.918780   9.276456   8.670565
    37  H    4.726881   9.938133   8.287016   9.346701   8.592575
    38  H    4.402689   9.976166   8.515210   8.468613   9.794163
    39  H    4.413716   9.241546   7.991372   7.598677   9.156138
    40  H    5.513304  10.854959   9.558654   9.218527  10.856628
    41  H    4.340786  11.261855  10.061668   9.637994  10.802092
    42  H    4.324807  11.858943  10.471581  10.323824  11.335204
    43  H    2.192641   8.340809   6.878234   6.975215   7.646788
    44  H    3.199554  11.976217  10.723371  10.561218  10.919020
    45  H    2.171084  11.043532   9.819122   9.890369   9.540469
    46  O    4.050000   9.160795   8.018295   8.641710   7.068381
    47  H    4.363503   9.676341   8.646833   9.137721   7.519567
    48  H    4.861894   9.434501   8.282548   9.070468   7.276824
    49  Ca   2.433210   7.818374   6.462952   6.991412   6.194337
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886949   0.000000
    28  H    2.797182   4.217306   0.000000
    29  H    4.930487   4.247758   2.557131   0.000000
    30  H    8.007813   5.966727   7.538373   7.310477   0.000000
    31  H    9.050697   7.013045   8.992527   8.947693   1.774405
    32  H    9.566588   7.052235   9.083054   8.538020   1.776425
    33  H    7.308274   4.828734   7.614918   7.622474   2.535747
    34  H    8.966534   6.097144   9.129894   8.794144   3.097701
    35  H    5.713417   2.589227   5.410329   4.935756   3.566864
    36  H    9.913010   6.478220   9.452396   8.369391   4.088651
    37  H    9.605114   5.943486   8.741484   7.108104   5.553819
    38  H    9.756664   8.142493   7.428169   5.671262   6.584292
    39  H    8.821491   7.827925   6.259829   4.625643   7.231275
    40  H   10.564762   9.442920   8.014021   6.359758   8.096982
    41  H   10.412640   9.159808   7.757011   5.636236   9.299764
    42  H   11.200493   9.420543   8.710501   6.506311   8.807357
    43  H    7.732431   5.703120   5.592201   3.519189   5.883767
    44  H   10.757662   8.790543   8.396105   5.881952   9.927753
    45  H    9.606160   7.160285   7.701663   5.191232   9.419675
    46  O    7.750892   4.412329   7.090916   5.434608   8.226483
    47  H    8.061979   5.019237   7.364898   5.669144   9.149873
    48  H    8.143100   4.614805   7.750749   6.259480   8.291695
    49  Ca   6.731440   3.547066   5.536120   3.681436   6.370960
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770252   0.000000
    33  H    2.498040   3.098495   0.000000
    34  H    2.500879   2.554754   1.756342   0.000000
    35  H    4.720331   4.502704   2.856183   3.946340   0.000000
    36  H    4.326987   3.068286   3.826803   2.719248   4.217245
    37  H    6.393224   5.066566   5.392968   4.891435   4.248328
    38  H    8.233010   7.081875   8.380324   8.781934   6.707628
    39  H    8.974644   8.081745   8.860641   9.568148   6.888787
    40  H    9.749916   8.693559   9.977357  10.472355   8.251543
    41  H   11.017499   9.900014  10.720550  11.246772   8.487000
    42  H   10.424925   9.107859  10.326362  10.589068   8.336431
    43  H    7.593553   6.583563   6.957622   7.556726   4.669920
    44  H   11.548661  10.281480  10.822578  11.148020   8.371670
    45  H   10.923518   9.758644   9.717838  10.042483   7.122129
    46  O    9.334968   8.566256   7.397779   7.760734   5.010352
    47  H   10.291368   9.525897   8.334444   8.732244   5.889763
    48  H    9.239385   8.501514   7.228745   7.454827   5.118182
    49  Ca   7.746505   6.941532   6.126120   6.706764   3.424341
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553451   0.000000
    38  H    7.506564   6.589559   0.000000
    39  H    8.587556   7.562299   1.783716   0.000000
    40  H    9.271513   8.300762   1.767540   1.768689   0.000000
    41  H    9.781016   8.205795   3.093470   2.537432   2.489812
    42  H    8.854457   7.325976   2.533024   3.092780   2.490297
    43  H    6.355596   5.025698   2.663067   2.735934   4.004551
    44  H    9.284685   7.155385   4.758508   4.719928   5.001819
    45  H    8.226433   5.846597   5.971710   5.951028   6.761188
    46  O    6.528906   4.515414   8.147572   8.204415   9.466807
    47  H    7.484597   5.390875   8.653734   8.597147   9.857564
    48  H    6.253274   4.379433   8.799931   8.973842  10.203109
    49  Ca   5.579171   3.795774   5.968934   5.999447   7.343017
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760403   0.000000
    43  H    3.836723   3.780437   0.000000
    44  H    2.859536   2.921760   4.217492   0.000000
    45  H    4.934986   4.956400   4.250456   2.550591   0.000000
    46  O    8.350779   8.290346   5.626843   6.645691   4.252122
    47  H    8.520284   8.571653   6.146248   6.633102   4.133334
    48  H    9.193931   9.021061   6.324103   7.465093   5.073938
    49  Ca   6.596174   6.563077   3.372345   5.587129   3.835591
                   46         47         48         49
    46  O    0.000000
    47  H    0.978416   0.000000
    48  H    0.979144   1.591109   0.000000
    49  Ca   2.398050   3.091464   3.053342   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.251270   -3.370830   -1.734885
      2          6           0        3.780261   -3.703516   -0.292760
      3          6           0        2.431531   -3.122679    0.028331
      4          6           0        2.046164   -2.031041    0.790953
      5          7           0        1.234862   -3.619280   -0.506811
      6          6           0        0.192502   -2.846150   -0.076990
      7          7           0        0.646133   -1.856082    0.719682
      8          6           0        3.401992    3.526630   -2.539604
      9          6           0        3.732375    3.270181   -1.044025
     10          6           0        2.519433    2.939052   -0.218199
     11          6           0        1.967539    1.729005    0.171169
     12          7           0        1.646926    3.906918    0.298164
     13          6           0        0.626559    3.287276    0.964844
     14          7           0        0.781878    1.947782    0.909824
     15          6           0       -4.019424    0.016205   -3.537779
     16          6           0       -4.991618   -0.035362   -2.340739
     17          6           0       -4.287299   -0.060408   -1.010175
     18          6           0       -2.946388    0.008671   -0.665099
     19          7           0       -4.961287   -0.161850    0.214669
     20          6           0       -4.051238   -0.151476    1.235334
     21          7           0       -2.800633   -0.047720    0.741088
     22          1           0        5.241907   -3.803072   -1.911804
     23          1           0        4.320786   -2.287566   -1.889041
     24          1           0        3.571067   -3.781333   -2.492027
     25          1           0        4.506466   -3.312310    0.428175
     26          1           0        3.762085   -4.793153   -0.153736
     27          1           0        2.680500   -1.392408    1.386874
     28          1           0        1.158149   -4.431695   -1.109295
     29          1           0       -0.836974   -3.026349   -0.345483
     30          1           0        2.934634    2.646899   -2.997330
     31          1           0        4.321837    3.749356   -3.090970
     32          1           0        2.723077    4.379170   -2.665421
     33          1           0        4.441049    2.437779   -0.968293
     34          1           0        4.240888    4.148260   -0.623437
     35          1           0        2.339575    0.739233   -0.042803
     36          1           0        1.763881    4.909918    0.200348
     37          1           0       -0.176363    3.819039    1.451568
     38          1           0       -3.398329    0.920199   -3.512094
     39          1           0       -3.362869   -0.862516   -3.560177
     40          1           0       -4.584431    0.031360   -4.475072
     41          1           0       -5.633417   -0.923983   -2.429072
     42          1           0       -5.662226    0.835473   -2.379042
     43          1           0       -2.103781    0.105134   -1.332244
     44          1           0       -5.967759   -0.229312    0.324579
     45          1           0       -4.326198   -0.215906    2.276657
     46          8           0       -0.480594    0.142468    4.055262
     47          1           0       -0.974234   -0.418862    4.686552
     48          1           0        0.101466    0.746687    4.560087
     49         20           0       -0.549657    0.047425    1.660092
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1821356      0.1325718      0.1081389
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1878.3449131066 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47876.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002281    0.000029    0.001963 Ang=   0.34 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11907024     A.U. after   10 cycles
            NFock= 10  Conv=0.36D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47876.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000057629   -0.000070158   -0.000201057
      3        6           0.000090784   -0.000078364    0.000155475
      4        6          -0.000012964   -0.000201625    0.000112378
      5        7          -0.000084219    0.000182355   -0.000046374
      6        6           0.000190819   -0.000164602   -0.000157963
      7        7          -0.000261285    0.000216685    0.000046206
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000009141   -0.000157554    0.000049263
     10        6           0.000098777    0.000178484   -0.000037575
     11        6          -0.000024624    0.000146608    0.000185174
     12        7          -0.000202453   -0.000148920   -0.000112008
     13        6           0.000320920    0.000040934    0.000202978
     14        7          -0.000310130    0.000033526   -0.000285901
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000165726   -0.000014742   -0.000134357
     17        6          -0.000443701    0.000120186    0.000463093
     18        6           0.000452492    0.000007515    0.000087049
     19        7          -0.000043195   -0.000008141   -0.000533518
     20        6           0.000358487    0.000139715    0.000118607
     21        7          -0.000054940   -0.000172130    0.000052008
     22        1           0.000017166    0.000000947    0.000004605
     23        1          -0.000002249    0.000000931   -0.000004266
     24        1          -0.000016672   -0.000007588    0.000000194
     25        1           0.000008321    0.000007460    0.000006065
     26        1          -0.000024823    0.000023835   -0.000017267
     27        1           0.000001080    0.000001744    0.000014418
     28        1           0.000016044    0.000031651    0.000040271
     29        1           0.000005443   -0.000022272   -0.000020844
     30        1           0.000004945    0.000013500    0.000015654
     31        1           0.000005336    0.000007365    0.000000638
     32        1           0.000009533    0.000004530    0.000004824
     33        1          -0.000003361   -0.000008766   -0.000023784
     34        1          -0.000038694    0.000005344    0.000006587
     35        1           0.000007668   -0.000003514    0.000010676
     36        1           0.000094929    0.000010727    0.000070595
     37        1          -0.000045345    0.000000902   -0.000062469
     38        1          -0.000003172   -0.000013335   -0.000006209
     39        1           0.000001651   -0.000001857   -0.000009038
     40        1          -0.000014448   -0.000005832    0.000012682
     41        1          -0.000038940   -0.000015698    0.000023520
     42        1          -0.000005853   -0.000030933   -0.000009246
     43        1          -0.000037524    0.000010426   -0.000027096
     44        1           0.000031293    0.000009371    0.000071145
     45        1          -0.000052791   -0.000021182   -0.000018715
     46        8           0.000235636    0.000353473    0.000751605
     47        1          -0.000344066   -0.000293948   -0.000087601
     48        1           0.000244203   -0.000050622   -0.000096900
     49       20          -0.000232025   -0.000093914   -0.000651218
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000751605 RMS     0.000157489

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000581570 RMS     0.000079076
 Search for a local minimum.
 Step number  24 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18   19   20   21
                                                     22   23   24
 DE= -4.29D-05 DEPred=-3.23D-06 R= 1.33D+01
 TightC=F SS=  1.41D+00  RLast= 1.14D-01 DXNew= 3.6199D+00 3.4265D-01
 Trust test= 1.33D+01 RLast= 1.14D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00111   0.00193   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00432   0.00714   0.00817   0.01368   0.01418
     Eigenvalues ---    0.01516   0.01817   0.01829   0.01851   0.01890
     Eigenvalues ---    0.01906   0.01978   0.02021   0.02148   0.02259
     Eigenvalues ---    0.02278   0.02284   0.02533   0.02574   0.02785
     Eigenvalues ---    0.03058   0.03457   0.03978   0.04005   0.04085
     Eigenvalues ---    0.04164   0.04515   0.04727   0.04955   0.05325
     Eigenvalues ---    0.05331   0.05338   0.05345   0.05372   0.05411
     Eigenvalues ---    0.05545   0.05550   0.05568   0.07291   0.08494
     Eigenvalues ---    0.08900   0.09396   0.09473   0.09479   0.09993
     Eigenvalues ---    0.10604   0.11213   0.11721   0.12134   0.12894
     Eigenvalues ---    0.12928   0.12976   0.15145   0.15496   0.15955
     Eigenvalues ---    0.15993   0.15997   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16006
     Eigenvalues ---    0.16011   0.16012   0.16018   0.16036   0.16068
     Eigenvalues ---    0.16123   0.16488   0.19092   0.19944   0.20930
     Eigenvalues ---    0.22067   0.22751   0.22895   0.22981   0.23307
     Eigenvalues ---    0.23430   0.23732   0.24024   0.24389   0.24908
     Eigenvalues ---    0.25032   0.27387   0.27448   0.28063   0.31929
     Eigenvalues ---    0.32036   0.32400   0.33711   0.33718   0.33778
     Eigenvalues ---    0.33792   0.33876   0.33908   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34210   0.34237
     Eigenvalues ---    0.34319   0.34548   0.35724   0.36132   0.36238
     Eigenvalues ---    0.36323   0.36360   0.36406   0.39280   0.39389
     Eigenvalues ---    0.40322   0.42569   0.42809   0.43023   0.45206
     Eigenvalues ---    0.45418   0.45546   0.45572   0.45587   0.46330
     Eigenvalues ---    0.49070   0.49411   0.49745   0.52440   0.52901
     Eigenvalues ---    0.54347   0.54730   0.561401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-5.37581774D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.60984   -0.10998   -1.67426    1.12854    0.04586
 Iteration  1 RMS(Cart)=  0.02183936 RMS(Int)=  0.00015630
 Iteration  2 RMS(Cart)=  0.00024282 RMS(Int)=  0.00002063
 New curvilinear step failed, DQL= 2.57D-07 SP=-5.47D-02.
 ITry= 1 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02169763 RMS(Int)=  0.00015478
 Iteration  2 RMS(Cart)=  0.00024022 RMS(Int)=  0.00002052
 New curvilinear step failed, DQL= 2.50D-07 SP=-5.47D-02.
 ITry= 2 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02155852 RMS(Int)=  0.00015333
 Iteration  2 RMS(Cart)=  0.00023772 RMS(Int)=  0.00002041
 New curvilinear step failed, DQL= 2.47D-07 SP=-5.39D-02.
 ITry= 3 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02142208 RMS(Int)=  0.00015193
 Iteration  2 RMS(Cart)=  0.00023536 RMS(Int)=  0.00002031
 New curvilinear step failed, DQL= 2.43D-07 SP=-5.31D-02.
 ITry= 4 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02128833 RMS(Int)=  0.00015058
 Iteration  2 RMS(Cart)=  0.00023303 RMS(Int)=  0.00002020
 New curvilinear step failed, DQL= 2.39D-07 SP=-5.17D-02.
 ITry= 5 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02115734 RMS(Int)=  0.00014930
 Iteration  2 RMS(Cart)=  0.00023080 RMS(Int)=  0.00002011
 New curvilinear step failed, DQL= 2.36D-07 SP=-5.13D-02.
 ITry= 6 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02102920 RMS(Int)=  0.00014807
 Iteration  2 RMS(Cart)=  0.00022871 RMS(Int)=  0.00002001
 New curvilinear step failed, DQL= 2.32D-07 SP=-5.06D-02.
 ITry= 7 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02090392 RMS(Int)=  0.00014689
 Iteration  2 RMS(Cart)=  0.00022672 RMS(Int)=  0.00001992
 New curvilinear step failed, DQL= 2.29D-07 SP=-4.96D-02.
 ITry= 8 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02078157 RMS(Int)=  0.00014576
 Iteration  2 RMS(Cart)=  0.00022481 RMS(Int)=  0.00001983
 New curvilinear step failed, DQL= 2.27D-07 SP=-4.87D-02.
 ITry= 9 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02066220 RMS(Int)=  0.00014468
 Iteration  2 RMS(Cart)=  0.00022300 RMS(Int)=  0.00001975
 New curvilinear step failed, DQL= 2.24D-07 SP=-4.78D-02.
 ITry=10 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.15D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00437106 RMS(Int)=  0.00519326 XScale=  4.99968743
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00437097 RMS(Int)=  0.00389484 XScale=  2.49968365
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00437067 RMS(Int)=  0.00259667 XScale=  1.66636757
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00437006 RMS(Int)=  0.00129945 XScale=  1.24974125
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00436891 RMS(Int)=  0.00005776 XScale=  0.99981731
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00008745 RMS(Int)=  0.00001484 XScale=  0.99990889
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.00001484 XScale=  0.99992721
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000803 RMS(Int)=  0.00001105 XScale=  5.05469341
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39522  -0.00003   0.00003   0.00000   0.00001  -6.39521
    Y1       -5.00418  -0.00005   0.00004   0.00000   0.00001  -5.00417
    Z1        5.81251  -0.00006   0.00000   0.00000   0.00000   5.81251
    X8       -3.86637   0.00003   0.00003   0.00000   0.00003  -3.86634
    Y8        7.95281   0.00004  -0.00005   0.00000  -0.00003   7.95279
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87680   0.00001  -0.00005   0.00000  -0.00004   9.87676
   Y15        0.52828  -0.00003   0.00001   0.00000   0.00001   0.52829
   Z15        4.60240  -0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93501   0.00007   0.00024  -0.00001   0.00023   2.93525
    R2        2.06966  -0.00001   0.00004  -0.00007  -0.00004   2.06962
    R3        2.07187   0.00000  -0.00002   0.00004   0.00002   2.07189
    R4        2.07393  -0.00001   0.00010  -0.00002   0.00008   2.07401
    R5        2.84060  -0.00004  -0.00034   0.00016  -0.00020   2.84040
    R6        2.07023  -0.00001  -0.00001   0.00001   0.00000   2.07023
    R7        2.07609  -0.00002  -0.00009   0.00003  -0.00006   2.07603
    R8        2.61969  -0.00008  -0.00047   0.00012  -0.00035   2.61934
    R9        2.64899  -0.00007   0.00027  -0.00019   0.00007   2.64906
   R10        2.66965   0.00000   0.00000   0.00008   0.00007   2.66973
   R11        2.03999  -0.00001   0.00002  -0.00003  -0.00001   2.03998
   R12        2.58346   0.00002  -0.00004   0.00002  -0.00002   2.58344
   R13        1.91683   0.00001   0.00003  -0.00002   0.00000   1.91683
   R14        2.54987   0.00005   0.00032  -0.00005   0.00027   2.55014
   R15        2.03914   0.00001   0.00001   0.00004   0.00005   2.03919
   R16        4.60474   0.00005  -0.00241   0.00148  -0.00094   4.60380
   R17        2.93466  -0.00004  -0.00066   0.00007  -0.00060   2.93406
   R18        2.07170   0.00000  -0.00002   0.00005   0.00003   2.07173
   R19        2.06985   0.00000  -0.00005   0.00003  -0.00001   2.06984
   R20        2.07318   0.00001   0.00010  -0.00004   0.00005   2.07323
   R21        2.84268  -0.00004  -0.00016   0.00005  -0.00010   2.84258
   R22        2.07082   0.00000   0.00011   0.00000   0.00011   2.07093
   R23        2.07569   0.00002   0.00009  -0.00001   0.00008   2.07577
   R24        2.61876  -0.00015  -0.00096   0.00031  -0.00064   2.61812
   R25        2.64876  -0.00003   0.00081  -0.00059   0.00022   2.64898
   R26        2.67199   0.00004   0.00008   0.00030   0.00038   2.67237
   R27        2.03867   0.00000   0.00012  -0.00003   0.00008   2.03875
   R28        2.58386   0.00006   0.00021  -0.00013   0.00008   2.58394
   R29        1.91717   0.00001   0.00006  -0.00002   0.00004   1.91721
   R30        2.55036   0.00001   0.00043  -0.00021   0.00022   2.55057
   R31        2.03911   0.00001   0.00002   0.00002   0.00004   2.03916
   R32        4.60847   0.00011  -0.00302   0.00158  -0.00143   4.60704
   R33        2.91577   0.00005  -0.00015   0.00011  -0.00005   2.91572
   R34        2.07321  -0.00001  -0.00002  -0.00002  -0.00004   2.07318
   R35        2.07329   0.00000   0.00009   0.00000   0.00009   2.07339
   R36        2.06835   0.00000  -0.00001   0.00000  -0.00002   2.06833
   R37        2.84534   0.00000   0.00012   0.00000   0.00012   2.84545
   R38        2.07814  -0.00001  -0.00007   0.00004  -0.00003   2.07812
   R39        2.07830  -0.00002  -0.00005  -0.00005  -0.00011   2.07819
   R40        2.61977  -0.00024  -0.00099   0.00000  -0.00098   2.61879
   R41        2.64885   0.00033   0.00156   0.00003   0.00158   2.65043
   R42        2.67367   0.00019   0.00124  -0.00006   0.00119   2.67486
   R43        2.03913   0.00000   0.00011  -0.00002   0.00008   2.03921
   R44        2.58420  -0.00019  -0.00084  -0.00008  -0.00093   2.58327
   R45        1.91751   0.00000   0.00000   0.00000   0.00000   1.91750
   R46        2.54872   0.00015   0.00041  -0.00009   0.00032   2.54904
   R47        2.03890   0.00002   0.00012  -0.00002   0.00011   2.03901
   R48        4.59810   0.00032  -0.00003   0.00206   0.00204   4.60014
   R49        1.84894   0.00015   0.00050  -0.00003   0.00048   1.84941
   R50        1.85031  -0.00015   0.00027  -0.00006   0.00021   1.85052
   R51        4.53166  -0.00058  -0.00376  -0.00215  -0.00591   4.52575
    A1        1.91746   0.00001   0.00077  -0.00030   0.00047   1.91793
    A2        1.94059  -0.00001  -0.00026   0.00009  -0.00017   1.94042
    A3        1.95250   0.00000   0.00021   0.00005   0.00026   1.95276
    A4        1.88586   0.00000  -0.00016   0.00010  -0.00006   1.88580
    A5        1.87711  -0.00001  -0.00061   0.00005  -0.00056   1.87654
    A6        1.88795   0.00001   0.00001   0.00001   0.00003   1.88798
    A7        1.96890  -0.00009  -0.00112   0.00075  -0.00040   1.96850
    A8        1.91083   0.00002  -0.00012   0.00002  -0.00009   1.91074
    A9        1.91237   0.00003   0.00085  -0.00035   0.00051   1.91287
   A10        1.89254   0.00002  -0.00024  -0.00031  -0.00053   1.89201
   A11        1.91917   0.00004   0.00085  -0.00026   0.00060   1.91977
   A12        1.85654  -0.00002  -0.00018   0.00010  -0.00009   1.85645
   A13        2.30664  -0.00016  -0.00074  -0.00020  -0.00094   2.30570
   A14        2.15020   0.00018   0.00070   0.00045   0.00114   2.15134
   A15        1.82520  -0.00002   0.00008  -0.00017  -0.00008   1.82512
   A16        1.92331   0.00005   0.00019   0.00003   0.00021   1.92352
   A17        2.22205  -0.00003  -0.00009  -0.00003  -0.00012   2.22193
   A18        2.13757  -0.00002  -0.00001   0.00001   0.00000   2.13757
   A19        1.90765   0.00006  -0.00013   0.00025   0.00012   1.90777
   A20        2.18346  -0.00002   0.00000   0.00000   0.00000   2.18346
   A21        2.19201  -0.00004   0.00014  -0.00025  -0.00010   2.19191
   A22        1.92223  -0.00006   0.00002  -0.00015  -0.00012   1.92211
   A23        2.15886   0.00003   0.00035  -0.00003   0.00031   2.15917
   A24        2.20208   0.00003  -0.00037   0.00019  -0.00018   2.20189
   A25        1.84635  -0.00003  -0.00016   0.00002  -0.00014   1.84622
   A26        2.16954   0.00033   0.00005   0.00127   0.00132   2.17086
   A27        2.26018  -0.00030   0.00062  -0.00108  -0.00049   2.25970
   A28        1.93936   0.00003   0.00005   0.00016   0.00021   1.93956
   A29        1.91740   0.00000   0.00016   0.00002   0.00019   1.91758
   A30        1.95027   0.00000   0.00036  -0.00012   0.00024   1.95050
   A31        1.88705  -0.00001   0.00003  -0.00008  -0.00005   1.88701
   A32        1.88798  -0.00002  -0.00047   0.00005  -0.00042   1.88756
   A33        1.87963  -0.00001  -0.00015  -0.00004  -0.00019   1.87944
   A34        1.97524   0.00000   0.00103  -0.00002   0.00105   1.97629
   A35        1.90665   0.00002  -0.00025   0.00019  -0.00007   1.90658
   A36        1.91265  -0.00001   0.00068  -0.00034   0.00032   1.91298
   A37        1.89263  -0.00002  -0.00087   0.00006  -0.00082   1.89180
   A38        1.91671   0.00002  -0.00031   0.00007  -0.00026   1.91645
   A39        1.85603  -0.00001  -0.00038   0.00006  -0.00032   1.85571
   A40        2.30175  -0.00026  -0.00147  -0.00022  -0.00170   2.30005
   A41        2.15576   0.00027   0.00167   0.00020   0.00187   2.15762
   A42        1.82506  -0.00001  -0.00002  -0.00003  -0.00006   1.82500
   A43        1.92370   0.00006   0.00052  -0.00022   0.00031   1.92402
   A44        2.22439  -0.00003   0.00043  -0.00034   0.00008   2.22447
   A45        2.13500  -0.00003  -0.00092   0.00057  -0.00036   2.13464
   A46        1.90839   0.00004  -0.00024   0.00029   0.00005   1.90845
   A47        2.18388   0.00000   0.00011   0.00001   0.00012   2.18400
   A48        2.19084  -0.00003   0.00017  -0.00030  -0.00013   2.19071
   A49        1.92200  -0.00006   0.00001  -0.00005  -0.00004   1.92196
   A50        2.15542   0.00003  -0.00017   0.00003  -0.00014   2.15529
   A51        2.20575   0.00003   0.00015   0.00003   0.00018   2.20593
   A52        1.84561  -0.00002  -0.00028   0.00001  -0.00027   1.84534
   A53        2.09208  -0.00004  -0.00480  -0.00092  -0.00573   2.08635
   A54        2.34346   0.00005   0.00515   0.00081   0.00598   2.34943
   A55        1.94559  -0.00001  -0.00006  -0.00004  -0.00010   1.94549
   A56        1.94564  -0.00002   0.00004  -0.00012  -0.00008   1.94556
   A57        1.91725   0.00003   0.00046   0.00002   0.00048   1.91773
   A58        1.89826   0.00000  -0.00030   0.00005  -0.00026   1.89801
   A59        1.87641   0.00000   0.00017   0.00007   0.00024   1.87665
   A60        1.87813  -0.00001  -0.00032   0.00003  -0.00029   1.87785
   A61        1.97294  -0.00006   0.00003  -0.00002   0.00003   1.97297
   A62        1.90966   0.00000   0.00007  -0.00012  -0.00005   1.90960
   A63        1.90786   0.00003   0.00029   0.00000   0.00029   1.90815
   A64        1.90767   0.00002  -0.00028  -0.00004  -0.00032   1.90735
   A65        1.90623   0.00002  -0.00053   0.00021  -0.00032   1.90590
   A66        1.85581   0.00000   0.00044  -0.00003   0.00041   1.85622
   A67        2.30714   0.00015   0.00251   0.00001   0.00254   2.30968
   A68        2.15133  -0.00014  -0.00232  -0.00001  -0.00235   2.14898
   A69        1.82470  -0.00001  -0.00020   0.00001  -0.00019   1.82451
   A70        1.92309   0.00006   0.00041  -0.00003   0.00038   1.92346
   A71        2.22163   0.00002   0.00029   0.00013   0.00042   2.22205
   A72        2.13838  -0.00008  -0.00071  -0.00010  -0.00081   2.13758
   A73        1.90886  -0.00001  -0.00007  -0.00005  -0.00013   1.90873
   A74        2.18511  -0.00007  -0.00050  -0.00020  -0.00070   2.18441
   A75        2.18921   0.00008   0.00057   0.00026   0.00083   2.19004
   A76        1.92212   0.00005   0.00049   0.00006   0.00055   1.92267
   A77        2.15353   0.00003   0.00035   0.00011   0.00046   2.15399
   A78        2.20753  -0.00008  -0.00084  -0.00018  -0.00102   2.20652
   A79        1.84601  -0.00008  -0.00062   0.00001  -0.00061   1.84540
   A80        2.05910   0.00009  -0.00048   0.00014  -0.00031   2.05878
   A81        2.37807  -0.00001   0.00111  -0.00015   0.00093   2.37900
   A82        1.89789  -0.00017  -0.00151  -0.00020  -0.00170   1.89619
   A83        2.22329   0.00008   0.00289   0.00015   0.00303   2.22633
   A84        2.16101   0.00009  -0.00141  -0.00001  -0.00143   2.15958
   A85        1.79472   0.00008  -0.00627  -0.00089  -0.00714   1.78758
   A86        1.85217   0.00000  -0.00331  -0.00057  -0.00388   1.84828
   A87        1.98482  -0.00013  -0.00307  -0.00158  -0.00462   1.98020
   A88        2.00356  -0.00010   0.00593   0.00004   0.00604   2.00960
   A89        1.83452   0.00001   0.00487   0.00096   0.00576   1.84028
   A90        1.98825   0.00012   0.00114   0.00171   0.00275   1.99099
    D1        3.12694  -0.00001  -0.00115  -0.00029  -0.00144   3.12550
    D2        1.01786   0.00001  -0.00002  -0.00042  -0.00044   1.01742
    D3       -1.01198   0.00000  -0.00022  -0.00035  -0.00057  -1.01255
    D4        1.04016  -0.00001  -0.00129  -0.00028  -0.00157   1.03859
    D5       -1.06892   0.00001  -0.00016  -0.00041  -0.00057  -1.06949
    D6       -3.09876   0.00000  -0.00036  -0.00034  -0.00070  -3.09946
    D7       -1.07281  -0.00001  -0.00127  -0.00040  -0.00167  -1.07448
    D8        3.10129   0.00000  -0.00014  -0.00052  -0.00066   3.10063
    D9        1.07146   0.00000  -0.00034  -0.00046  -0.00080   1.07066
   D10       -1.81652  -0.00001  -0.01434  -0.00386  -0.01820  -1.83471
   D11        1.26535   0.00000  -0.01308  -0.00187  -0.01495   1.25040
   D12        0.30297  -0.00002  -0.01538  -0.00356  -0.01894   0.28403
   D13       -2.89835  -0.00002  -0.01413  -0.00156  -0.01569  -2.91404
   D14        2.32620  -0.00001  -0.01527  -0.00375  -0.01901   2.30719
   D15       -0.87511  -0.00001  -0.01401  -0.00175  -0.01576  -0.89088
   D16        3.08401   0.00003   0.00185  -0.00013   0.00170   3.08571
   D17       -0.08115   0.00003   0.00548   0.00037   0.00584  -0.07531
   D18       -0.00595   0.00002   0.00074  -0.00187  -0.00114  -0.00709
   D19        3.11207   0.00002   0.00436  -0.00138   0.00299   3.11507
   D20       -3.09294  -0.00005  -0.00168  -0.00101  -0.00268  -3.09562
   D21        0.06007  -0.00002  -0.00258  -0.00096  -0.00354   0.05653
   D22        0.00292  -0.00006  -0.00075   0.00051  -0.00023   0.00269
   D23       -3.12726  -0.00002  -0.00165   0.00056  -0.00109  -3.12835
   D24        0.00681   0.00002  -0.00046   0.00255   0.00209   0.00890
   D25       -3.01742   0.00001  -0.00464   0.00094  -0.00369  -3.02111
   D26       -3.11257   0.00002  -0.00388   0.00208  -0.00180  -3.11437
   D27        0.14639   0.00001  -0.00805   0.00047  -0.00758   0.13881
   D28        0.00127   0.00007   0.00050   0.00109   0.00158   0.00286
   D29       -3.13420   0.00005   0.00084   0.00009   0.00092  -3.13328
   D30        3.13138   0.00004   0.00140   0.00104   0.00245   3.13383
   D31       -0.00409   0.00001   0.00175   0.00004   0.00179  -0.00230
   D32       -0.00485  -0.00006  -0.00002  -0.00219  -0.00221  -0.00706
   D33        3.01106   0.00001   0.00439  -0.00024   0.00413   3.01519
   D34        3.13044  -0.00003  -0.00038  -0.00115  -0.00153   3.12891
   D35       -0.13684   0.00004   0.00403   0.00079   0.00482  -0.13202
   D36        0.81191   0.00002   0.01001   0.00309   0.01306   0.82497
   D37        2.92203  -0.00005   0.01235   0.00247   0.01484   2.93687
   D38       -1.16179   0.00002   0.00920   0.00317   0.01236  -1.14944
   D39       -2.18313  -0.00003   0.00487   0.00095   0.00578  -2.17736
   D40       -0.07301  -0.00010   0.00720   0.00032   0.00755  -0.06546
   D41        2.12635  -0.00003   0.00405   0.00102   0.00507   2.13142
   D42       -1.04160   0.00001   0.00036  -0.00006   0.00030  -1.04130
   D43        1.06885   0.00000  -0.00024   0.00014  -0.00010   1.06875
   D44        3.09586  -0.00001  -0.00046   0.00012  -0.00034   3.09553
   D45       -3.12905   0.00000   0.00019  -0.00008   0.00011  -3.12894
   D46       -1.01859  -0.00001  -0.00041   0.00012  -0.00029  -1.01889
   D47        1.00842  -0.00001  -0.00063   0.00010  -0.00054   1.00788
   D48        1.06900   0.00001   0.00004   0.00004   0.00007   1.06907
   D49       -3.10373   0.00000  -0.00056   0.00023  -0.00033  -3.10406
   D50       -1.07672  -0.00001  -0.00078   0.00021  -0.00057  -1.07729
   D51        1.66937   0.00001   0.00357  -0.00015   0.00343   1.67280
   D52       -1.42816   0.00001  -0.00231   0.00150  -0.00081  -1.42897
   D53       -0.44901   0.00000   0.00382  -0.00041   0.00341  -0.44559
   D54        2.73665  -0.00001  -0.00206   0.00124  -0.00082   2.73583
   D55       -2.47034   0.00001   0.00494  -0.00056   0.00439  -2.46595
   D56        0.71532   0.00001  -0.00094   0.00110   0.00016   0.71547
   D57       -3.10313  -0.00004  -0.00508  -0.00007  -0.00517  -3.10830
   D58        0.02446  -0.00001  -0.00255   0.00055  -0.00199   0.02247
   D59        0.00051  -0.00003   0.00003  -0.00149  -0.00148  -0.00097
   D60        3.12810   0.00000   0.00256  -0.00087   0.00170   3.12979
   D61        3.10934  -0.00001   0.00414  -0.00081   0.00335   3.11269
   D62       -0.04450   0.00005   0.00866  -0.00041   0.00826  -0.03624
   D63        0.00164  -0.00001  -0.00033   0.00047   0.00014   0.00178
   D64        3.13099   0.00005   0.00418   0.00086   0.00505   3.13603
   D65       -0.00245   0.00006   0.00029   0.00197   0.00227  -0.00018
   D66        3.08004   0.00000   0.00172   0.00051   0.00227   3.08231
   D67       -3.13089   0.00003  -0.00210   0.00139  -0.00072  -3.13161
   D68       -0.04839  -0.00003  -0.00067  -0.00006  -0.00071  -0.04911
   D69       -0.00330   0.00004   0.00054   0.00077   0.00130  -0.00200
   D70       -3.14034  -0.00001   0.00143  -0.00127   0.00015  -3.14020
   D71       -3.13259  -0.00002  -0.00400   0.00037  -0.00363  -3.13622
   D72        0.01355  -0.00007  -0.00311  -0.00167  -0.00479   0.00877
   D73        0.00348  -0.00006  -0.00050  -0.00164  -0.00215   0.00133
   D74       -3.06653   0.00001  -0.00169   0.00021  -0.00149  -3.06802
   D75        3.14035  -0.00001  -0.00142   0.00047  -0.00095   3.13940
   D76        0.07035   0.00006  -0.00261   0.00233  -0.00029   0.07005
   D77       -0.04776   0.00005   0.01829   0.00012   0.01837  -0.02939
   D78       -2.05080   0.00005   0.02324   0.00133   0.02462  -2.02618
   D79        2.03383  -0.00005   0.01415  -0.00164   0.01246   2.04628
   D80        3.01437  -0.00003   0.01983  -0.00190   0.01790   3.03226
   D81        1.01132  -0.00004   0.02477  -0.00068   0.02415   1.03547
   D82       -1.18724  -0.00014   0.01568  -0.00366   0.01198  -1.17525
   D83       -1.06476   0.00000   0.00008   0.00016   0.00023  -1.06453
   D84        3.08814   0.00002   0.00036   0.00030   0.00066   3.08880
   D85        1.06239   0.00000  -0.00037   0.00041   0.00004   1.06243
   D86        1.06017  -0.00001  -0.00033   0.00011  -0.00022   1.05995
   D87       -1.07012   0.00001  -0.00004   0.00026   0.00021  -1.06991
   D88       -3.09587  -0.00001  -0.00077   0.00036  -0.00041  -3.09628
   D89        3.14039  -0.00001  -0.00040   0.00009  -0.00031   3.14007
   D90        1.01010   0.00001  -0.00012   0.00023   0.00012   1.01021
   D91       -1.01565  -0.00001  -0.00085   0.00034  -0.00051  -1.01616
   D92        0.05318   0.00000  -0.00683  -0.00370  -0.01052   0.04266
   D93       -3.09512   0.00000  -0.00769  -0.00307  -0.01074  -3.10587
   D94        2.18459  -0.00003  -0.00691  -0.00389  -0.01080   2.17378
   D95       -0.96372  -0.00003  -0.00777  -0.00326  -0.01103  -0.97474
   D96       -2.07488  -0.00001  -0.00684  -0.00383  -0.01067  -2.08556
   D97        1.06000  -0.00001  -0.00770  -0.00320  -0.01090   1.04910
   D98        3.13474   0.00004  -0.00041   0.00080   0.00041   3.13515
   D99        0.00683   0.00001   0.00062   0.00066   0.00128   0.00811
   D100      -0.00106   0.00004   0.00034   0.00026   0.00061  -0.00045
   D101      -3.12896   0.00002   0.00137   0.00012   0.00148  -3.12748
   D102      -3.13567  -0.00003   0.00039  -0.00050  -0.00013  -3.13580
   D103       0.00274  -0.00001   0.00184  -0.00104   0.00079   0.00354
   D104       0.00079  -0.00003  -0.00026  -0.00002  -0.00029   0.00050
   D105       3.13920  -0.00001   0.00119  -0.00056   0.00063   3.13983
   D106       0.00094  -0.00004  -0.00030  -0.00040  -0.00071   0.00023
   D107       3.13929   0.00000   0.00128   0.00106   0.00232  -3.14157
   D108       3.12962  -0.00001  -0.00126  -0.00027  -0.00152   3.12810
   D109      -0.01521   0.00003   0.00032   0.00120   0.00151  -0.01370
   D110      -0.00023   0.00001   0.00008  -0.00024  -0.00015  -0.00038
   D111       3.13872   0.00002   0.00083  -0.00051   0.00032   3.13905
   D112      -3.13863  -0.00001  -0.00137   0.00030  -0.00107  -3.13970
   D113       0.00032  -0.00001  -0.00063   0.00003  -0.00060  -0.00028
   D114      -0.00043   0.00002   0.00013   0.00038   0.00052   0.00009
   D115      -3.13788  -0.00003  -0.00187  -0.00149  -0.00335  -3.14123
   D116      -3.13927   0.00001  -0.00065   0.00067   0.00002  -3.13925
   D117       0.00646  -0.00004  -0.00265  -0.00120  -0.00385   0.00261
   D118      -1.03635  -0.00003   0.01180   0.00218   0.01402  -1.02233
   D119       0.93306   0.00001   0.00523   0.00076   0.00599   0.93905
   D120       3.04955   0.00005   0.01752   0.00349   0.02103   3.07059
   D121       2.10073   0.00002   0.01399   0.00422   0.01824   2.11896
   D122      -2.21304   0.00006   0.00742   0.00280   0.01020  -2.20284
   D123      -0.09655   0.00010   0.01971   0.00553   0.02525  -0.07130
   D124      -1.29822   0.00021   0.02024   0.00568   0.02592  -1.27231
   D125       3.03528   0.00017   0.02629   0.00692   0.03321   3.06849
   D126       0.82727   0.00021   0.01417   0.00501   0.01919   0.84646
   D127       1.79002   0.00010   0.01952   0.00385   0.02336   1.81338
   D128      -0.15965   0.00006   0.02556   0.00509   0.03065  -0.12900
   D129      -2.36767   0.00010   0.01345   0.00317   0.01663  -2.35104
         Item               Value     Threshold  Converged?
 Maximum Force            0.000582     0.000450     NO 
 RMS     Force            0.000080     0.000300     YES
 Maximum Displacement     0.113519     0.001800     NO 
 RMS     Displacement     0.021846     0.001200     NO 
 Predicted change in Energy=-1.821636D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.281188   -3.184787    1.621895
      3          6           0       -2.021242   -2.748348    0.928146
      4          6           0       -1.781733   -1.799812   -0.053777
      5          7           0       -0.752881   -3.251605    1.249241
      6          6           0        0.190256   -2.619578    0.487671
      7          7           0       -0.397505   -1.715144   -0.323273
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.744320    3.771385    1.384593
     10          6           0       -1.784730    3.259999    0.345182
     11          6           0       -1.380873    1.976945    0.013315
     12          7           0       -1.045850    4.093381   -0.506005
     13          6           0       -0.243503    3.327375   -1.305477
     14          7           0       -0.416110    2.019598   -1.019766
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.879870    0.003080    1.065308
     17          6           0        4.877156   -0.124537   -0.050737
     18          6           0        3.497537    0.001745   -0.084832
     19          7           0        5.236713   -0.417029   -1.374484
     20          6           0        4.112301   -0.459249   -2.150770
     21          7           0        3.019762   -0.207919   -1.400636
     22          1           0       -4.324220   -2.979578    3.529644
     23          1           0       -3.365343   -1.552038    3.095743
     24          1           0       -2.564979   -3.016047    3.706750
     25          1           0       -4.137921   -2.828509    1.039451
     26          1           0       -3.345841   -4.281452    1.628437
     27          1           0       -2.511959   -1.202397   -0.578377
     28          1           0       -0.569545   -3.978010    1.933064
     29          1           0        1.246291   -2.834760    0.541804
     30          1           0       -1.499879    3.373146    3.154482
     31          1           0       -2.793819    4.557757    3.420660
     32          1           0       -1.337198    5.028671    2.531890
     33          1           0       -3.468665    2.979363    1.605952
     34          1           0       -3.321384    4.612341    0.976694
     35          1           0       -1.713534    1.049920    0.453657
     36          1           0       -1.104968    5.105974   -0.527446
     37          1           0        0.424129    3.737944   -2.047167
     38          1           0        4.664945    1.221971    2.429687
     39          1           0        4.549630   -0.532549    2.728862
     40          1           0        5.999135    0.361052    3.206488
     41          1           0        6.476813   -0.918601    1.124339
     42          1           0        6.584254    0.813523    0.827738
     43          1           0        2.841715    0.237790    0.738970
     44          1           0        6.184693   -0.570688   -1.702108
     45          1           0        4.128838   -0.664667   -3.209902
     46          8           0       -0.020033   -0.276738   -4.078858
     47          1           0        0.265055   -0.965683   -4.712791
     48          1           0       -0.666837    0.309101   -4.523126
     49         20           0        0.620712   -0.050927   -1.782315
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553265   0.000000
     3  C    2.545649   1.503074   0.000000
     4  C    3.616908   2.640908   1.386094   0.000000
     5  N    3.259533   2.556496   1.401823   2.205469   0.000000
     6  C    4.413185   3.695517   2.258611   2.203162   1.367097
     7  N    4.620038   3.776130   2.295666   1.412758   2.227062
     8  C    6.995964   7.572921   7.179078   6.614808   7.709140
     9  C    6.669292   6.980893   6.575568   5.833843   7.301133
    10  C    6.702265   6.738297   6.041193   5.075516   6.654549
    11  C    5.897743   5.730811   4.855448   3.798564   5.409216
    12  N    7.984046   7.905468   7.058147   5.956154   7.557483
    13  C    8.047743   7.759207   6.712960   5.497359   7.075947
    14  N    6.882653   6.501743   5.394823   4.169647   5.748685
    15  C    9.117364   9.222004   7.998181   7.722458   7.044856
    16  C    9.843473   9.715826   8.367601   7.950028   7.390548
    17  C    9.186612   8.872508   7.445165   6.866393   6.570070
    18  C    8.023080   7.682318   6.248684   5.578285   5.516348
    19  N    9.955060   9.444227   7.963358   7.274266   7.126991
    20  C    9.397131   8.736432   7.234642   6.397979   6.559522
    21  N    8.185601   7.596013   6.106449   5.234740   5.524374
    22  H    1.095196   2.183926   3.482093   4.549395   4.246021
    23  H    1.096395   2.201177   2.817134   3.533934   3.622576
    24  H    1.097521   2.210893   2.843933   4.029176   3.062440
    25  H    2.178889   1.095521   2.121119   2.793740   3.417823
    26  H    2.182736   1.098589   2.143684   3.381540   2.815637
    27  H    4.025443   3.059866   2.213680   1.079510   3.260951
    28  H    3.316161   2.842365   2.151593   3.187708   1.014342
    29  H    5.281824   4.667674   3.291428   3.254959   2.161230
    30  H    6.309686   6.966230   6.534606   6.093592   6.933633
    31  H    7.238210   7.963672   7.758136   7.315375   8.358626
    32  H    7.963591   8.489292   7.970065   7.315154   8.399380
    33  H    5.816869   6.167020   5.946522   5.333006   6.806444
    34  H    7.558059   7.823881   7.474789   6.674437   8.277267
    35  H    4.831386   4.664232   3.840138   2.895361   4.478719
    36  H    8.848963   8.836986   8.040440   6.955017   8.551591
    37  H    9.029401   8.666925   7.543494   6.285394   7.816998
    38  H    8.954531   9.122120   7.919795   7.540453   7.124548
    39  H    8.218367   8.341550   7.164405   7.031016   6.139965
    40  H    9.854896  10.060234   8.898633   8.708650   7.903913
    41  H   10.199955  10.030042   8.695022   8.388568   7.597828
    42  H   10.789200  10.674461   9.314052   8.808878   8.398600
    43  H    7.249229   7.069903   5.709742   5.114347   5.035611
    44  H   10.895328  10.367518   8.888071   8.227496   8.001732
    45  H    9.994516   9.198138   7.699912   6.795920   7.099816
    46  O    8.254135   7.182650   5.931592   4.650228   6.146181
    47  H    8.764157   7.591344   6.342335   5.156697   6.465868
    48  H    8.594966   7.536801   6.395214   5.066122   6.782791
    49  Ca   6.810750   6.052648   4.647859   3.437759   4.617513
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349479   0.000000
     8  C    7.517961   6.852030   0.000000
     9  C    7.089472   6.206960   1.552637   0.000000
    10  C    6.204055   5.208001   2.552643   1.504229   0.000000
    11  C    4.880725   3.835600   3.555791   2.638069   1.385447
    12  N    6.897766   5.847454   3.360968   2.561805   1.401781
    13  C    6.226538   5.139596   4.480425   3.699691   2.259336
    14  N    4.915485   3.799177   4.613994   3.777600   2.296693
    15  C    6.128892   6.574167   8.270198   8.765393   7.900033
    16  C    6.291559   6.654765   9.120221   9.416938   8.358959
    17  C    5.336866   5.516009   8.618268   8.679013   7.482817
    18  C    4.258779   4.263321   7.495712   7.438426   6.221211
    19  N    5.812536   5.876611   9.541447   9.426145   8.110391
    20  C    5.197195   5.025472   9.124030   8.798313   7.405238
    21  N    4.169881   3.887178   7.873146   7.537705   6.177173
    22  H    5.455611   5.644719   7.585849   7.257604   7.451317
    23  H    4.536956   4.530380   5.922824   5.626058   5.763647
    24  H    4.255700   4.757245   7.312640   7.175918   7.162239
    25  H    4.368206   4.133680   7.526907   6.754247   6.564255
    26  H    4.070277   4.368958   8.655484   8.078952   7.807515
    27  H    3.232155   2.190641   6.343989   5.352172   4.614629
    28  H    2.124099   3.200190   8.353855   8.067440   7.509116
    29  H    1.079094   2.168862   8.068842   7.763789   6.809686
    30  H    6.773564   6.261047   1.096312   2.199940   2.825970
    31  H    8.307904   7.688215   1.095313   2.183209   3.487263
    32  H    8.062733   7.383362   1.097107   2.208405   2.847837
    33  H    6.781326   5.932312   2.175545   1.095889   2.122247
    34  H    8.054279   7.090561   2.182155   1.098450   2.142182
    35  H    4.134101   3.159293   3.890460   3.055411   2.213884
    36  H    7.898875   6.860747   3.480181   2.850351   2.152018
    37  H    6.848225   5.777808   5.372572   4.670885   3.291022
    38  H    6.209007   6.467908   7.350435   7.904995   7.077925
    39  H    5.327548   5.931964   8.122795   8.575116   7.758187
    40  H    7.072426   7.595183   8.932083   9.560214   8.785187
    41  H    6.543659   7.070099  10.070215  10.348575   9.290902
    42  H    7.265331   7.514249   9.461192   9.802109   8.732582
    43  H    3.906141   3.928722   6.595737   6.641304   5.540109
    44  H    6.702713   6.821752  10.486574  10.397529   9.076192
    45  H    5.745098   5.470275   9.839210   9.382337   7.938004
    46  O    5.136760   4.039297   8.377523   7.325186   5.932520
    47  H    5.457633   4.502060   9.331206   8.286993   6.902253
    48  H    5.866843   4.669997   8.324044   7.155732   5.801544
    49  Ca   3.454865   2.436224   6.734265   5.996901   4.612442
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204822   0.000000
    13  C    2.203744   1.367364   0.000000
    14  N    1.414158   2.227353   1.349706   0.000000
    15  C    7.239210   7.908267   7.294212   6.841505   0.000000
    16  C    7.597449   8.195437   7.359841   6.932045   1.542934
    17  C    6.601761   7.285609   6.301683   5.792667   2.542966
    18  C    5.264022   6.128722   5.152200   4.501385   3.068989
    19  N    7.172834   7.782587   6.637627   6.165824   3.873139
    20  C    6.386961   7.073769   5.833186   5.284918   4.777148
    21  N    5.112580   5.985879   4.812094   4.112433   4.452349
    22  H    6.752405   8.778435   8.933549   7.807830  10.150690
    23  H    5.088537   7.086847   7.274978   6.196126   8.809736
    24  H    6.322463   8.402323   8.411342   7.232932   8.554834
    25  H    5.634417   7.737048   7.652457   6.449526   9.965062
    26  H    6.755535   8.943357   8.725056   7.436365   9.743725
    27  H    3.426028   5.495451   5.117949   3.868935   8.435888
    28  H    6.309134   8.445311   7.997694   6.686856   7.209309
    29  H    5.507612   7.372310   6.603320   5.363475   5.396994
    30  H    3.439545   3.758197   4.633769   4.520065   7.438560
    31  H    4.501890   4.323164   5.509477   5.640314   9.143303
    32  H    3.957039   3.191936   4.337737   4.745228   8.102237
    33  H    2.810731   3.401681   4.358807   4.139279   9.142426
    34  H    3.411598   2.765099   4.041386   4.375933   9.693729
    35  H    1.078860   3.260278   3.231462   2.189648   7.258510
    36  H    3.187377   1.014544   2.123881   3.200410   8.494789
    37  H    3.256492   2.159249   1.079075   2.171237   7.424144
    38  H    6.554445   7.033951   6.517441   6.192904   1.097079
    39  H    6.988750   7.948144   7.358602   6.724897   1.097188
    40  H    8.201950   8.794584   8.253934   7.859222   1.094515
    41  H    8.447591   9.185230   8.312338   7.793753   2.172058
    42  H    8.090741   8.411589   7.582106   7.339822   2.171016
    43  H    4.624012   5.615043   4.821189   4.108700   2.927009
    44  H    8.165225   8.687057   7.528208   7.123607   4.331354
    45  H    6.908267   7.531765   6.219373   5.714764   5.828117
    46  O    4.865887   5.737205   4.553154   3.845527   8.382890
    47  H    5.805533   6.708924   5.504432   4.797325   8.790050
    48  H    4.885780   5.531880   4.431981   3.906686   9.118950
    49  Ca   3.367921   4.645610   3.519541   2.437941   6.254029
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505749   0.000000
    18  C    2.645438   1.385806   0.000000
    19  N    2.557876   1.402547   2.205291   0.000000
    20  C    3.698812   2.259906   2.204212   1.367006   0.000000
    21  N    3.782278   2.297628   1.415474   2.226945   1.348892
    22  H   10.912958  10.277923   9.117708  11.046654  10.478266
    23  H    9.592447   8.937387   7.722009   9.760459   9.199742
    24  H    9.349215   8.824110   7.761267   9.666449   9.243042
    25  H   10.410317   9.474787   8.220375   9.976276   9.157350
    26  H   10.187643   9.365748   8.253053   9.879855   9.193233
    27  H    8.635837   7.485934   6.148787   7.828954   6.848760
    28  H    7.628698   6.960695   6.037508   7.571862   7.139962
    29  H    5.458704   4.569419   3.675124   5.043913   4.594238
    30  H    8.377511   7.948194   6.843513   8.958718   8.621456
    31  H   10.075994   9.634227   8.522141  10.593930  10.193414
    32  H    8.915913   8.476066   7.449287   9.387849   9.041107
    33  H    9.825765   9.057126   7.762275   9.808266   9.132801
    34  H   10.291561   9.524163   8.299525  10.201159   9.526896
    35  H    7.689589   6.713490   5.342649   7.334846   6.557513
    36  H    8.795701   7.960609   6.887097   8.452098   7.799153
    37  H    7.307656   6.223660   5.220707   6.393534   5.588361
    38  H    2.196194   2.830304   3.028961   4.181502   4.910448
    39  H    2.196326   2.828412   3.051106   4.162076   4.899738
    40  H    2.174171   3.479102   4.149685   4.708715   5.738750
    41  H    1.099691   2.137813   3.344431   2.834349   4.065496
    42  H    1.099733   2.136787   3.319577   2.860053   4.074556
    43  H    3.064633   2.213128   1.079106   3.260597   3.232777
    44  H    2.842661   2.153075   3.188114   1.014700   2.123329
    45  H    4.667914   3.291207   3.257101   2.158118   1.078995
    46  O    7.832599   6.342821   5.329455   5.913265   4.563663
    47  H    8.114868   6.611637   5.727377   6.013543   4.649917
    48  H    8.612992   7.136257   6.093843   6.730016   5.390602
    49  Ca   5.980855   4.595769   3.340710   4.648422   3.534640
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.269511   0.000000
    23  H    7.924245   1.773579   0.000000
    24  H    8.072194   1.768509   1.776861   0.000000
    25  H    8.003370   2.501718   2.540589   3.102225   0.000000
    26  H    8.141858   2.503336   3.098882   2.555461   1.756513
    27  H    5.680232   4.828923   3.788097   4.653435   2.811647
    28  H    6.181445   4.200419   3.879904   2.837797   3.853985
    29  H    3.717333   6.322875   5.425417   4.957371   5.407164
    30  H    7.348488   6.962381   5.266958   6.500863   7.063508
    31  H    8.930526   7.691906   6.145063   7.582659   7.876147
    32  H    7.865732   8.605223   6.909200   8.222240   8.473884
    33  H    7.829305   6.319932   4.771137   6.416770   5.873687
    34  H    8.312445   8.072203   6.518579   8.137423   7.485782
    35  H    5.236855   5.702125   4.059468   5.276330   4.611184
    36  H    6.783311   9.602068   7.909862   9.275089   8.637708
    37  H    4.767090   9.938447   8.294187   9.362624   8.570753
    38  H    4.407107   9.983386   8.521988   8.477234   9.789259
    39  H    4.415726   9.239827   7.988790   7.598795   9.143253
    40  H    5.515976  10.855225   9.558538   9.219497  10.845702
    41  H    4.339559  11.255907  10.057620   9.634424  10.785524
    42  H    4.326038  11.860975  10.475410  10.327768  11.325823
    43  H    2.192777   8.336063   6.876441   6.973343   7.629403
    44  H    3.199887  11.983791  10.732457  10.573188  10.916514
    45  H    2.170740  11.055970   9.834193   9.908393   9.543506
    46  O    4.051908   9.149900   8.018254   8.636912   7.047384
    47  H    4.374126   9.646499   8.631154   9.116016   7.479613
    48  H    4.858833   9.436046   8.294151   9.076916   7.268788
    49  Ca   2.434289   7.825999   6.475911   7.005026   6.190469
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.878914   0.000000
    28  H    2.809394   4.217148   0.000000
    29  H    4.935723   4.247806   2.557320   0.000000
    30  H    8.020552   5.991171   7.509786   7.273626   0.000000
    31  H    9.035951   7.017914   8.945371   8.902786   1.774383
    32  H    9.567093   7.062580   9.059150   8.512838   1.776190
    33  H    7.261888   4.813906   7.544331   7.560902   2.535573
    34  H    8.917675   6.073269   9.070910   8.747120   3.097781
    35  H    5.698076   2.602981   5.364461   4.884575   3.568961
    36  H    9.889040   6.463572   9.426535   8.350268   4.088427
    37  H    9.593407   5.931688   8.738740   7.111902   5.558061
    38  H    9.752044   8.150703   7.395020   5.631018   6.569470
    39  H    8.809294   7.826402   6.221772   4.582079   7.213333
    40  H   10.553278   9.445015   7.974750   6.316905   8.081499
    41  H   10.394586   9.153022   7.724324   5.600837   9.282682
    42  H   11.189579   9.422430   8.680862   6.471907   8.793101
    43  H    7.713660   5.698366   5.552974   3.467681   5.874912
    44  H   10.756086   8.791678   8.393096   5.877838   9.909235
    45  H    9.610488   7.163398   7.713828   5.205159   9.407006
    46  O    7.724762   4.395442   7.081284   5.431166   8.236067
    47  H    8.015239   4.986103   7.344253   5.662776   9.156113
    48  H    8.129697   4.609788   7.750560   6.260785   8.308309
    49  Ca   6.727861   3.548095   5.535588   3.680028   6.371275
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770147   0.000000
    33  H    2.497982   3.098416   0.000000
    34  H    2.500855   2.555183   1.756211   0.000000
    35  H    4.719644   4.504569   2.851494   3.943298   0.000000
    36  H    4.329007   3.069110   3.828959   2.723713   4.217166
    37  H    6.397220   5.073067   5.392083   4.892564   4.248434
    38  H    8.230593   7.108244   8.361972   8.797002   6.679767
    39  H    8.961922   8.100661   8.825390   9.565190   6.848940
    40  H    9.745474   8.721441   9.952714  10.484156   8.218143
    41  H   11.009460   9.920182  10.692923  11.252457   8.450247
    42  H   10.425488   9.133511  10.312985  10.610131   8.309579
    43  H    7.590311   6.605333   6.934607   7.561548   4.635866
    44  H   11.539385  10.288752  10.804325  11.153712   8.345998
    45  H   10.916101   9.760114   9.705331  10.043915   7.105968
    46  O    9.343929   8.578128   7.403534   7.769211   5.017137
    47  H   10.296511   9.538601   8.332500   8.737686   5.888094
    48  H    9.256288   8.514516   7.248871   7.470778   5.139334
    49  Ca   7.744026   6.946085   6.114410   6.700622   3.414694
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553272   0.000000
    38  H    7.557910   6.660095   0.000000
    39  H    8.623860   7.620192   1.783577   0.000000
    40  H    9.323348   8.371678   1.767672   1.768535   0.000000
    41  H    9.823813   8.269030   3.093356   2.537236   2.490188
    42  H    8.909871   7.400302   2.533144   3.092875   2.491093
    43  H    6.393695   5.085112   2.674192   2.733142   4.009132
    44  H    9.313618   7.201908   4.753419   4.723175   4.999689
    45  H    8.239454   5.870247   5.970911   5.955118   6.761669
    46  O    6.539359   4.521363   8.158205   8.203189   9.471717
    47  H    7.500607   5.408786   8.669478   8.597870   9.866857
    48  H    6.258388   4.367785   8.809247   8.972805  10.207097
    49  Ca   5.580887   3.803201   5.976375   6.001589   7.347471
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760616   0.000000
    43  H    3.834017   3.787604   0.000000
    44  H    2.862723   2.911325   4.217583   0.000000
    45  H    4.935900   4.951429   4.250259   2.551238   0.000000
    46  O    8.348308   8.299395   5.627238   6.650863   4.256607
    47  H    8.524097   8.590419   6.148920   6.652995   4.156694
    48  H    9.188735   9.025769   6.324925   7.461611   5.066683
    49  Ca   6.595105   6.566848   3.372401   5.588781   3.836878
                   46         47         48         49
    46  O    0.000000
    47  H    0.978668   0.000000
    48  H    0.979253   1.590431   0.000000
    49  Ca   2.394923   3.090462   3.049499   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.240698   -3.396909   -1.712196
      2          6           0        3.762595   -3.710746   -0.268051
      3          6           0        2.415958   -3.118840    0.040895
      4          6           0        2.033652   -2.027206    0.804723
      5          7           0        1.219500   -3.602894   -0.506176
      6          6           0        0.180183   -2.822823   -0.081600
      7          7           0        0.635985   -1.838806    0.721548
      8          6           0        3.407624    3.496751   -2.564813
      9          6           0        3.746427    3.223396   -1.074453
     10          6           0        2.535216    2.914754   -0.237547
     11          6           0        1.963959    1.714242    0.152197
     12          7           0        1.689512    3.897190    0.295929
     13          6           0        0.665616    3.294559    0.972803
     14          7           0        0.793725    1.952434    0.909602
     15          6           0       -4.021895   -0.003102   -3.539204
     16          6           0       -4.993435   -0.045946   -2.341323
     17          6           0       -4.288497   -0.057035   -1.010827
     18          6           0       -2.948307    0.007442   -0.664140
     19          7           0       -4.965752   -0.136362    0.214804
     20          6           0       -4.057635   -0.118280    1.236422
     21          7           0       -2.805063   -0.030809    0.743548
     22          1           0        5.230223   -3.835030   -1.880550
     23          1           0        4.315100   -2.315777   -1.878635
     24          1           0        3.562068   -3.813609   -2.467427
     25          1           0        4.487832   -3.314416    0.451060
     26          1           0        3.738648   -4.798498   -0.116004
     27          1           0        2.668921   -1.395014    1.406478
     28          1           0        1.140906   -4.411612   -1.113374
     29          1           0       -0.848737   -2.993381   -0.358506
     30          1           0        2.915483    2.631081   -3.023409
     31          1           0        4.326855    3.701756   -3.124008
     32          1           0        2.747318    4.365428   -2.679008
     33          1           0        4.436214    2.374209   -1.010818
     34          1           0        4.279636    4.086516   -0.653380
     35          1           0        2.313521    0.718299   -0.071056
     36          1           0        1.823295    4.898173    0.198804
     37          1           0       -0.119746    3.839852    1.473067
     38          1           0       -3.402850    0.902473   -3.521921
     39          1           0       -3.363109   -0.880379   -3.553597
     40          1           0       -4.586880    0.001748   -4.476611
     41          1           0       -5.632807   -0.937112   -2.420982
     42          1           0       -5.666120    0.822860   -2.386980
     43          1           0       -2.103498    0.089748   -1.330468
     44          1           0       -5.972916   -0.195660    0.323058
     45          1           0       -4.334262   -0.166311    2.278247
     46          8           0       -0.479932    0.147231    4.057160
     47          1           0       -0.957868   -0.427820    4.688574
     48          1           0        0.092020    0.760236    4.563157
     49         20           0       -0.553905    0.066379    1.664746
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1826898      0.1323573      0.1083453
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1879.0352738860 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12413 LenP2D=   47892.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002462   -0.000153    0.002147 Ang=   0.37 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11908887     A.U. after   10 cycles
            NFock= 10  Conv=0.40D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12413 LenP2D=   47892.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000028908    0.000024688   -0.000000410
      3        6           0.000089973   -0.000173497   -0.000005799
      4        6           0.000063663    0.000169951    0.000204752
      5        7          -0.000106368   -0.000016213   -0.000002759
      6        6           0.000127732    0.000091510   -0.000075021
      7        7          -0.000276960   -0.000187725   -0.000104651
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000032276   -0.000055860   -0.000028550
     10        6           0.000087413    0.000219631   -0.000087979
     11        6          -0.000090528   -0.000178396   -0.000136207
     12        7          -0.000090729   -0.000065097    0.000141322
     13        6           0.000139081   -0.000074185    0.000139305
     14        7          -0.000154134    0.000268623   -0.000062619
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000049135    0.000012024   -0.000026789
     17        6           0.000205710    0.000007580   -0.000141434
     18        6          -0.000062324   -0.000021101   -0.000034281
     19        7          -0.000040098    0.000039050    0.000056415
     20        6          -0.000087312    0.000055491   -0.000093937
     21        7           0.000219403    0.000017903    0.000291578
     22        1          -0.000002640   -0.000008331   -0.000020292
     23        1          -0.000001829   -0.000007846    0.000002703
     24        1          -0.000009160   -0.000003773   -0.000012638
     25        1           0.000017355   -0.000000151   -0.000003487
     26        1           0.000016174   -0.000002214    0.000024733
     27        1           0.000017955   -0.000015597   -0.000019614
     28        1           0.000007912   -0.000003987   -0.000005668
     29        1          -0.000009197   -0.000009622    0.000013684
     30        1          -0.000011264   -0.000000185    0.000004509
     31        1          -0.000005720    0.000002509    0.000000509
     32        1          -0.000008785    0.000005156   -0.000011596
     33        1           0.000005350    0.000011303   -0.000013308
     34        1          -0.000005053    0.000018204    0.000036627
     35        1          -0.000020537    0.000018301   -0.000010403
     36        1           0.000007239   -0.000007059   -0.000017332
     37        1          -0.000046344   -0.000011522   -0.000039383
     38        1           0.000009235   -0.000002888   -0.000004608
     39        1           0.000010355   -0.000005097   -0.000009522
     40        1           0.000006931   -0.000002823   -0.000007834
     41        1          -0.000004602   -0.000011425    0.000018016
     42        1           0.000014891   -0.000019929    0.000013219
     43        1           0.000005893   -0.000013952   -0.000010241
     44        1           0.000005515    0.000024195    0.000009486
     45        1          -0.000001594   -0.000015373    0.000008711
     46        8           0.000057799    0.000363146    0.000156494
     47        1          -0.000260561   -0.000239130    0.000177632
     48        1           0.000238852   -0.000050352   -0.000036329
     49       20           0.000040956   -0.000187417   -0.000379379
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000379379 RMS     0.000097085

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000302165 RMS     0.000055202
 Search for a local minimum.
 Step number  25 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25
 DE= -1.86D-05 DEPred=-1.82D-05 R= 1.02D+00
 TightC=F SS=  1.41D+00  RLast= 1.08D-01 DXNew= 3.6199D+00 3.2532D-01
 Trust test= 1.02D+00 RLast= 1.08D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00114   0.00178   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00427   0.00709   0.00806   0.01309   0.01418
     Eigenvalues ---    0.01527   0.01762   0.01833   0.01847   0.01890
     Eigenvalues ---    0.01906   0.01979   0.02019   0.02149   0.02255
     Eigenvalues ---    0.02269   0.02286   0.02471   0.02623   0.02837
     Eigenvalues ---    0.03111   0.03418   0.03980   0.04003   0.04080
     Eigenvalues ---    0.04167   0.04527   0.04721   0.04816   0.05326
     Eigenvalues ---    0.05329   0.05340   0.05342   0.05389   0.05408
     Eigenvalues ---    0.05542   0.05548   0.05564   0.07252   0.08076
     Eigenvalues ---    0.08943   0.09359   0.09469   0.09490   0.09946
     Eigenvalues ---    0.10302   0.11161   0.11719   0.12068   0.12894
     Eigenvalues ---    0.12930   0.12992   0.14442   0.15333   0.15959
     Eigenvalues ---    0.15993   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16007
     Eigenvalues ---    0.16009   0.16012   0.16017   0.16024   0.16076
     Eigenvalues ---    0.16127   0.16453   0.19055   0.20199   0.20756
     Eigenvalues ---    0.22048   0.22431   0.22780   0.22971   0.23340
     Eigenvalues ---    0.23457   0.23836   0.24078   0.24290   0.24882
     Eigenvalues ---    0.25080   0.27386   0.27449   0.28044   0.31928
     Eigenvalues ---    0.32038   0.32399   0.33708   0.33719   0.33777
     Eigenvalues ---    0.33793   0.33874   0.33908   0.34021   0.34024
     Eigenvalues ---    0.34093   0.34100   0.34113   0.34211   0.34237
     Eigenvalues ---    0.34319   0.34549   0.35724   0.36133   0.36238
     Eigenvalues ---    0.36323   0.36362   0.36407   0.39286   0.39392
     Eigenvalues ---    0.40341   0.42568   0.42716   0.43024   0.45175
     Eigenvalues ---    0.45405   0.45511   0.45576   0.45616   0.46331
     Eigenvalues ---    0.49001   0.49411   0.49747   0.52633   0.52931
     Eigenvalues ---    0.54348   0.54741   0.566951000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-2.53453765D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01319    0.29686   -0.51611    0.28929   -0.08324
 Iteration  1 RMS(Cart)=  0.00535069 RMS(Int)=  0.00001023
 Iteration  2 RMS(Cart)=  0.00001532 RMS(Int)=  0.00000566
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000566
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00004   0.00001   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00006   0.00001   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00002  -0.00002   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00005  -0.00001   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00005   0.00000   0.00000   0.00000   4.60240
    R1        2.93525   0.00001   0.00010   0.00001   0.00011   2.93536
    R2        2.06962   0.00000  -0.00002   0.00000  -0.00002   2.06960
    R3        2.07189  -0.00001   0.00002  -0.00003   0.00001   2.07190
    R4        2.07401  -0.00001   0.00002  -0.00002   0.00000   2.07402
    R5        2.84040   0.00000  -0.00012   0.00004  -0.00008   2.84032
    R6        2.07023  -0.00001   0.00002  -0.00003  -0.00001   2.07023
    R7        2.07603   0.00000  -0.00007   0.00006  -0.00001   2.07602
    R8        2.61934   0.00006  -0.00010   0.00007  -0.00003   2.61931
    R9        2.64906  -0.00008  -0.00001  -0.00010  -0.00011   2.64895
   R10        2.66973  -0.00006  -0.00005  -0.00002  -0.00007   2.66966
   R11        2.03998  -0.00001  -0.00001  -0.00001  -0.00001   2.03996
   R12        2.58344   0.00005  -0.00003   0.00006   0.00003   2.58347
   R13        1.91683   0.00000   0.00002  -0.00001   0.00001   1.91684
   R14        2.55014  -0.00001   0.00017  -0.00003   0.00015   2.55029
   R15        2.03919  -0.00001   0.00000   0.00002   0.00002   2.03921
   R16        4.60380   0.00012  -0.00070   0.00104   0.00034   4.60414
   R17        2.93406   0.00003  -0.00025   0.00011  -0.00014   2.93392
   R18        2.07173   0.00000   0.00002  -0.00002   0.00002   2.07175
   R19        2.06984   0.00001  -0.00002   0.00002  -0.00001   2.06983
   R20        2.07323   0.00000   0.00003   0.00000   0.00002   2.07325
   R21        2.84258  -0.00001  -0.00007   0.00004  -0.00003   2.84255
   R22        2.07093  -0.00001   0.00007  -0.00006   0.00001   2.07094
   R23        2.07577   0.00000   0.00000   0.00004   0.00004   2.07581
   R24        2.61812   0.00007  -0.00020   0.00011  -0.00009   2.61803
   R25        2.64898  -0.00014   0.00012  -0.00026  -0.00014   2.64884
   R26        2.67237  -0.00005   0.00001   0.00007   0.00009   2.67246
   R27        2.03875  -0.00001   0.00011  -0.00009   0.00002   2.03877
   R28        2.58394   0.00005   0.00006   0.00003   0.00009   2.58403
   R29        1.91721  -0.00001   0.00004  -0.00002   0.00001   1.91722
   R30        2.55057  -0.00008   0.00016  -0.00014   0.00002   2.55060
   R31        2.03916  -0.00001   0.00000   0.00000   0.00000   2.03916
   R32        4.60704   0.00016  -0.00066   0.00122   0.00056   4.60760
   R33        2.91572   0.00003   0.00000   0.00006   0.00006   2.91578
   R34        2.07318  -0.00001   0.00000  -0.00002  -0.00001   2.07316
   R35        2.07339  -0.00001   0.00003  -0.00001   0.00002   2.07341
   R36        2.06833   0.00000  -0.00001   0.00000  -0.00002   2.06832
   R37        2.84545  -0.00002   0.00002   0.00001   0.00003   2.84548
   R38        2.07812   0.00001  -0.00001   0.00001   0.00000   2.07812
   R39        2.07819  -0.00001  -0.00004  -0.00001  -0.00006   2.07814
   R40        2.61879   0.00007  -0.00048   0.00022  -0.00027   2.61853
   R41        2.65043  -0.00008   0.00068  -0.00017   0.00051   2.65094
   R42        2.67486  -0.00009   0.00051  -0.00018   0.00033   2.67519
   R43        2.03921  -0.00001   0.00003  -0.00003   0.00000   2.03922
   R44        2.58327   0.00003  -0.00038   0.00006  -0.00032   2.58295
   R45        1.91750   0.00000  -0.00001   0.00000  -0.00001   1.91750
   R46        2.54904  -0.00002   0.00016  -0.00003   0.00013   2.54917
   R47        2.03901  -0.00001   0.00005  -0.00002   0.00004   2.03904
   R48        4.60014   0.00019   0.00089   0.00110   0.00199   4.60213
   R49        1.84941  -0.00002   0.00023  -0.00005   0.00018   1.84959
   R50        1.85052  -0.00017   0.00016  -0.00016   0.00000   1.85052
   R51        4.52575  -0.00030  -0.00256  -0.00169  -0.00425   4.52150
    A1        1.91793  -0.00003   0.00022  -0.00023   0.00000   1.91793
    A2        1.94042   0.00001  -0.00017   0.00018   0.00000   1.94043
    A3        1.95276  -0.00001   0.00004   0.00001   0.00006   1.95282
    A4        1.88580   0.00001  -0.00001   0.00003   0.00001   1.88581
    A5        1.87654   0.00002  -0.00015   0.00001  -0.00013   1.87642
    A6        1.88798   0.00000   0.00007  -0.00001   0.00004   1.88802
    A7        1.96850   0.00003  -0.00046   0.00041  -0.00005   1.96846
    A8        1.91074  -0.00001   0.00000  -0.00008  -0.00007   1.91066
    A9        1.91287  -0.00001   0.00019  -0.00008   0.00012   1.91299
   A10        1.89201  -0.00002  -0.00002  -0.00026  -0.00027   1.89173
   A11        1.91977  -0.00001   0.00032  -0.00010   0.00023   1.92000
   A12        1.85645   0.00001  -0.00002   0.00007   0.00005   1.85650
   A13        2.30570  -0.00006  -0.00044  -0.00013  -0.00057   2.30513
   A14        2.15134   0.00005   0.00041   0.00012   0.00052   2.15186
   A15        1.82512   0.00001   0.00006  -0.00001   0.00005   1.82518
   A16        1.92352   0.00000   0.00008  -0.00006   0.00002   1.92353
   A17        2.22193   0.00002  -0.00004   0.00006   0.00002   2.22195
   A18        2.13757  -0.00002  -0.00002  -0.00002  -0.00003   2.13754
   A19        1.90777  -0.00001  -0.00009   0.00009   0.00000   1.90777
   A20        2.18346   0.00001   0.00005   0.00003   0.00008   2.18354
   A21        2.19191   0.00000   0.00004  -0.00012  -0.00008   2.19183
   A22        1.92211   0.00000   0.00008  -0.00011  -0.00004   1.92207
   A23        2.15917  -0.00002   0.00002  -0.00004  -0.00002   2.15914
   A24        2.20189   0.00002  -0.00010   0.00015   0.00005   2.20195
   A25        1.84622   0.00001  -0.00013   0.00011  -0.00002   1.84620
   A26        2.17086   0.00022   0.00062   0.00088   0.00151   2.17237
   A27        2.25970  -0.00023  -0.00042  -0.00098  -0.00141   2.25828
   A28        1.93956   0.00001   0.00004   0.00007   0.00009   1.93966
   A29        1.91758   0.00000   0.00004   0.00000   0.00005   1.91764
   A30        1.95050  -0.00002   0.00014  -0.00011   0.00003   1.95053
   A31        1.88701   0.00000  -0.00001  -0.00003  -0.00004   1.88697
   A32        1.88756   0.00001  -0.00016   0.00007  -0.00009   1.88747
   A33        1.87944   0.00001  -0.00006   0.00000  -0.00005   1.87940
   A34        1.97629  -0.00007   0.00032  -0.00006   0.00028   1.97657
   A35        1.90658   0.00002   0.00007  -0.00004   0.00003   1.90662
   A36        1.91298   0.00000   0.00011  -0.00014  -0.00004   1.91294
   A37        1.89180   0.00001  -0.00028   0.00000  -0.00029   1.89152
   A38        1.91645   0.00005  -0.00011   0.00022   0.00011   1.91656
   A39        1.85571  -0.00001  -0.00015   0.00001  -0.00013   1.85558
   A40        2.30005  -0.00008  -0.00072  -0.00012  -0.00084   2.29921
   A41        2.15762   0.00007   0.00075   0.00008   0.00082   2.15844
   A42        1.82500   0.00001   0.00004   0.00003   0.00007   1.82507
   A43        1.92402  -0.00003   0.00017  -0.00018  -0.00001   1.92401
   A44        2.22447   0.00000   0.00007  -0.00007   0.00000   2.22447
   A45        2.13464   0.00003  -0.00023   0.00024   0.00001   2.13466
   A46        1.90845   0.00000  -0.00015   0.00014   0.00000   1.90844
   A47        2.18400   0.00002   0.00009   0.00007   0.00015   2.18415
   A48        2.19071  -0.00002   0.00008  -0.00021  -0.00014   2.19057
   A49        1.92196   0.00000   0.00013  -0.00015  -0.00002   1.92195
   A50        2.15529   0.00001  -0.00012   0.00009  -0.00003   2.15526
   A51        2.20593  -0.00001  -0.00001   0.00006   0.00005   2.20598
   A52        1.84534   0.00002  -0.00020   0.00016  -0.00004   1.84531
   A53        2.08635  -0.00009  -0.00063  -0.00113  -0.00175   2.08460
   A54        2.34943   0.00007   0.00080   0.00098   0.00177   2.35120
   A55        1.94549   0.00000  -0.00001  -0.00004  -0.00005   1.94544
   A56        1.94556  -0.00001  -0.00003  -0.00005  -0.00008   1.94548
   A57        1.91773  -0.00001   0.00017  -0.00005   0.00013   1.91786
   A58        1.89801   0.00001  -0.00011   0.00009  -0.00003   1.89797
   A59        1.87665   0.00001   0.00006   0.00005   0.00011   1.87676
   A60        1.87785   0.00001  -0.00008   0.00001  -0.00008   1.87777
   A61        1.97297  -0.00003  -0.00010   0.00008  -0.00001   1.97296
   A62        1.90960   0.00000   0.00002  -0.00020  -0.00019   1.90941
   A63        1.90815   0.00000   0.00013   0.00001   0.00015   1.90829
   A64        1.90735   0.00001  -0.00014  -0.00002  -0.00016   1.90719
   A65        1.90590   0.00003  -0.00010   0.00020   0.00010   1.90601
   A66        1.85622  -0.00001   0.00020  -0.00008   0.00012   1.85634
   A67        2.30968  -0.00012   0.00097  -0.00029   0.00068   2.31036
   A68        2.14898   0.00012  -0.00083   0.00022  -0.00062   2.14837
   A69        1.82451   0.00000  -0.00014   0.00008  -0.00006   1.82445
   A70        1.92346  -0.00001   0.00022  -0.00012   0.00009   1.92356
   A71        2.22205   0.00001   0.00013   0.00006   0.00020   2.22224
   A72        2.13758   0.00000  -0.00036   0.00007  -0.00029   2.13729
   A73        1.90873   0.00000   0.00003  -0.00004  -0.00002   1.90872
   A74        2.18441  -0.00001  -0.00033  -0.00001  -0.00033   2.18407
   A75        2.19004   0.00002   0.00030   0.00005   0.00035   2.19039
   A76        1.92267  -0.00001   0.00016  -0.00002   0.00014   1.92281
   A77        2.15399   0.00000   0.00022  -0.00003   0.00019   2.15418
   A78        2.20652   0.00000  -0.00038   0.00005  -0.00033   2.20619
   A79        1.84540   0.00002  -0.00026   0.00011  -0.00015   1.84525
   A80        2.05878   0.00017   0.00004   0.00066   0.00071   2.05949
   A81        2.37900  -0.00019   0.00022  -0.00077  -0.00056   2.37844
   A82        1.89619   0.00000  -0.00080   0.00009  -0.00071   1.89548
   A83        2.22633  -0.00015   0.00098  -0.00040   0.00058   2.22691
   A84        2.15958   0.00015  -0.00020   0.00023   0.00002   2.15961
   A85        1.78758   0.00002  -0.00084  -0.00076  -0.00160   1.78599
   A86        1.84828   0.00003  -0.00044  -0.00034  -0.00079   1.84749
   A87        1.98020  -0.00005  -0.00063  -0.00099  -0.00162   1.97858
   A88        2.00960  -0.00005   0.00055   0.00093   0.00151   2.01111
   A89        1.84028  -0.00002   0.00073   0.00047   0.00120   1.84147
   A90        1.99099   0.00007   0.00044   0.00052   0.00097   1.99196
    D1        3.12550   0.00000  -0.00014  -0.00052  -0.00066   3.12484
    D2        1.01742   0.00001   0.00019  -0.00041  -0.00023   1.01719
    D3       -1.01255   0.00000   0.00011  -0.00041  -0.00031  -1.01286
    D4        1.03859   0.00000  -0.00016  -0.00052  -0.00068   1.03791
    D5       -1.06949   0.00001   0.00017  -0.00041  -0.00025  -1.06973
    D6       -3.09946   0.00000   0.00008  -0.00041  -0.00033  -3.09979
    D7       -1.07448  -0.00001  -0.00015  -0.00064  -0.00078  -1.07525
    D8        3.10063   0.00000   0.00018  -0.00053  -0.00035   3.10028
    D9        1.07066  -0.00001   0.00010  -0.00053  -0.00043   1.07023
   D10       -1.83471   0.00003  -0.00304  -0.00064  -0.00369  -1.83841
   D11        1.25040   0.00001  -0.00247  -0.00105  -0.00352   1.24688
   D12        0.28403   0.00003  -0.00335  -0.00066  -0.00401   0.28002
   D13       -2.91404   0.00000  -0.00278  -0.00106  -0.00384  -2.91788
   D14        2.30719   0.00003  -0.00321  -0.00077  -0.00398   2.30321
   D15       -0.89088   0.00001  -0.00264  -0.00117  -0.00380  -0.89468
   D16        3.08571   0.00001   0.00052   0.00061   0.00113   3.08684
   D17       -0.07531  -0.00001   0.00167  -0.00059   0.00108  -0.07423
   D18       -0.00709   0.00003   0.00001   0.00096   0.00096  -0.00613
   D19        3.11507   0.00000   0.00116  -0.00024   0.00092   3.11598
   D20       -3.09562   0.00002  -0.00025   0.00001  -0.00024  -3.09586
   D21        0.05653   0.00001  -0.00096  -0.00006  -0.00102   0.05551
   D22        0.00269   0.00000   0.00017  -0.00030  -0.00013   0.00256
   D23       -3.12835  -0.00001  -0.00054  -0.00037  -0.00091  -3.12926
   D24        0.00890  -0.00004  -0.00018  -0.00126  -0.00144   0.00746
   D25       -3.02111   0.00002  -0.00078  -0.00121  -0.00199  -3.02310
   D26       -3.11437  -0.00002  -0.00127  -0.00013  -0.00140  -3.11577
   D27        0.13881   0.00004  -0.00186  -0.00008  -0.00195   0.13686
   D28        0.00286  -0.00002  -0.00030  -0.00048  -0.00078   0.00207
   D29       -3.13328   0.00000   0.00012   0.00001   0.00013  -3.13315
   D30        3.13383  -0.00001   0.00042  -0.00041   0.00000   3.13383
   D31       -0.00230   0.00000   0.00084   0.00008   0.00091  -0.00139
   D32       -0.00706   0.00003   0.00029   0.00105   0.00134  -0.00572
   D33        3.01519   0.00001   0.00103   0.00117   0.00219   3.01739
   D34        3.12891   0.00002  -0.00014   0.00054   0.00040   3.12930
   D35       -0.13202  -0.00001   0.00060   0.00066   0.00125  -0.13077
   D36        0.82497  -0.00009   0.00065  -0.00068  -0.00003   0.82494
   D37        2.93687  -0.00012   0.00071  -0.00013   0.00059   2.93745
   D38       -1.14944  -0.00005   0.00053  -0.00037   0.00016  -1.14928
   D39       -2.17736  -0.00004  -0.00014  -0.00074  -0.00088  -2.17824
   D40       -0.06546  -0.00007  -0.00008  -0.00019  -0.00027  -0.06573
   D41        2.13142   0.00000  -0.00026  -0.00044  -0.00070   2.13073
   D42       -1.04130   0.00001   0.00000  -0.00028  -0.00028  -1.04157
   D43        1.06875  -0.00001  -0.00009  -0.00034  -0.00043   1.06833
   D44        3.09553  -0.00001  -0.00017  -0.00042  -0.00059   3.09493
   D45       -3.12894   0.00001  -0.00004  -0.00029  -0.00032  -3.12926
   D46       -1.01889  -0.00001  -0.00014  -0.00035  -0.00047  -1.01936
   D47        1.00788  -0.00001  -0.00021  -0.00044  -0.00063   1.00725
   D48        1.06907   0.00001  -0.00008  -0.00021  -0.00031   1.06876
   D49       -3.10406   0.00000  -0.00018  -0.00028  -0.00046  -3.10452
   D50       -1.07729   0.00000  -0.00025  -0.00036  -0.00063  -1.07791
   D51        1.67280  -0.00002   0.00121  -0.00039   0.00083   1.67363
   D52       -1.42897  -0.00001  -0.00103  -0.00009  -0.00112  -1.43008
   D53       -0.44559  -0.00001   0.00111  -0.00031   0.00081  -0.44479
   D54        2.73583   0.00000  -0.00113  -0.00001  -0.00114   2.73469
   D55       -2.46595  -0.00003   0.00151  -0.00044   0.00107  -2.46488
   D56        0.71547  -0.00002  -0.00074  -0.00014  -0.00088   0.71459
   D57       -3.10830   0.00005  -0.00200   0.00143  -0.00056  -3.10886
   D58        0.02247   0.00001  -0.00083   0.00016  -0.00067   0.02180
   D59       -0.00097   0.00004  -0.00004   0.00117   0.00113   0.00016
   D60        3.12979   0.00000   0.00112  -0.00010   0.00103   3.13082
   D61        3.11269  -0.00002   0.00171  -0.00079   0.00094   3.11363
   D62       -0.03624  -0.00002   0.00342  -0.00088   0.00255  -0.03369
   D63        0.00178  -0.00001   0.00001  -0.00055  -0.00054   0.00124
   D64        3.13603  -0.00001   0.00172  -0.00064   0.00107   3.13711
   D65       -0.00018  -0.00005   0.00006  -0.00137  -0.00131  -0.00149
   D66        3.08231  -0.00006  -0.00032  -0.00123  -0.00154   3.08077
   D67       -3.13161  -0.00001  -0.00104  -0.00017  -0.00121  -3.13282
   D68       -0.04911  -0.00002  -0.00142  -0.00004  -0.00145  -0.05055
   D69       -0.00200  -0.00002   0.00002  -0.00030  -0.00027  -0.00227
   D70       -3.14020  -0.00001  -0.00017  -0.00034  -0.00051  -3.14071
   D71       -3.13622  -0.00002  -0.00169  -0.00020  -0.00189  -3.13811
   D72        0.00877  -0.00001  -0.00188  -0.00024  -0.00212   0.00664
   D73        0.00133   0.00004  -0.00005   0.00100   0.00095   0.00228
   D74       -3.06802   0.00006   0.00048   0.00095   0.00143  -3.06659
   D75        3.13940   0.00003   0.00015   0.00104   0.00119   3.14060
   D76        0.07005   0.00005   0.00068   0.00099   0.00168   0.07173
   D77       -0.02939  -0.00006   0.00266   0.00114   0.00379  -0.02560
   D78       -2.02618  -0.00008   0.00345   0.00159   0.00504  -2.02115
   D79        2.04628  -0.00012   0.00188  -0.00010   0.00178   2.04806
   D80        3.03226  -0.00007   0.00209   0.00125   0.00334   3.03560
   D81        1.03547  -0.00009   0.00288   0.00170   0.00458   1.04005
   D82       -1.17525  -0.00013   0.00131   0.00001   0.00132  -1.17393
   D83       -1.06453  -0.00001   0.00022  -0.00032  -0.00009  -1.06462
   D84        3.08880   0.00000   0.00045  -0.00020   0.00026   3.08906
   D85        1.06243   0.00001   0.00012   0.00001   0.00014   1.06257
   D86        1.05995   0.00000   0.00005  -0.00027  -0.00023   1.05972
   D87       -1.06991   0.00000   0.00028  -0.00015   0.00012  -1.06979
   D88       -3.09628   0.00001  -0.00005   0.00006   0.00000  -3.09627
   D89        3.14007  -0.00001   0.00003  -0.00032  -0.00029   3.13979
   D90        1.01021   0.00000   0.00026  -0.00020   0.00006   1.01028
   D91       -1.01616   0.00001  -0.00006   0.00000  -0.00005  -1.01621
   D92        0.04266  -0.00001  -0.00224  -0.00267  -0.00491   0.03775
   D93       -3.10587   0.00000  -0.00223  -0.00169  -0.00391  -3.10977
   D94        2.17378  -0.00003  -0.00238  -0.00289  -0.00527   2.16851
   D95       -0.97474  -0.00001  -0.00237  -0.00191  -0.00427  -0.97902
   D96       -2.08556  -0.00001  -0.00227  -0.00289  -0.00516  -2.09072
   D97        1.04910   0.00000  -0.00226  -0.00191  -0.00416   1.04494
   D98        3.13515   0.00002  -0.00001   0.00098   0.00097   3.13612
   D99        0.00811   0.00001   0.00036   0.00063   0.00099   0.00910
   D100      -0.00045   0.00001  -0.00002   0.00013   0.00011  -0.00034
   D101      -3.12748   0.00000   0.00035  -0.00023   0.00013  -3.12736
   D102      -3.13580  -0.00002  -0.00017  -0.00083  -0.00101  -3.13680
   D103       0.00354  -0.00002   0.00036  -0.00097  -0.00061   0.00293
   D104       0.00050  -0.00001  -0.00015  -0.00008  -0.00024   0.00026
   D105       3.13983  -0.00001   0.00037  -0.00022   0.00016   3.13999
   D106       0.00023   0.00000   0.00019  -0.00013   0.00006   0.00029
   D107      -3.14157   0.00003   0.00074   0.00100   0.00174  -3.13983
   D108       3.12810   0.00001  -0.00016   0.00021   0.00005   3.12815
   D109      -0.01370   0.00003   0.00039   0.00134   0.00173  -0.01197
   D110      -0.00038   0.00002   0.00028   0.00001   0.00029  -0.00008
   D111       3.13905   0.00000   0.00021  -0.00001   0.00021   3.13926
   D112      -3.13970   0.00001  -0.00024   0.00014  -0.00010  -3.13981
   D113      -0.00028   0.00000  -0.00031   0.00013  -0.00018  -0.00046
   D114       0.00009  -0.00001  -0.00029   0.00007  -0.00021  -0.00012
   D115      -3.14123  -0.00004  -0.00099  -0.00138  -0.00236   3.13959
   D116      -3.13925   0.00000  -0.00021   0.00008  -0.00013  -3.13938
   D117       0.00261  -0.00003  -0.00092  -0.00136  -0.00228   0.00033
   D118      -1.02233   0.00000   0.00151   0.00224   0.00375  -1.01858
   D119       0.93905   0.00002   0.00049   0.00158   0.00208   0.94113
   D120       3.07059   0.00001   0.00235   0.00342   0.00578   3.07637
   D121       2.11896   0.00004   0.00228   0.00382   0.00610   2.12506
   D122      -2.20284   0.00005   0.00126   0.00316   0.00442  -2.19842
   D123      -0.07130   0.00004   0.00312   0.00500   0.00812  -0.06318
   D124      -1.27231   0.00017   0.00364   0.00679   0.01043  -1.26188
   D125       3.06849   0.00018   0.00451   0.00788   0.01239   3.08088
   D126       0.84646   0.00021   0.00289   0.00596   0.00884   0.85530
   D127       1.81338   0.00006   0.00305   0.00474   0.00780   1.82118
   D128      -0.12900   0.00007   0.00393   0.00583   0.00975  -0.11925
   D129      -2.35104   0.00011   0.00231   0.00390   0.00621  -2.34483
         Item               Value     Threshold  Converged?
 Maximum Force            0.000302     0.000450     YES
 RMS     Force            0.000056     0.000300     YES
 Maximum Displacement     0.025701     0.001800     NO 
 RMS     Displacement     0.005352     0.001200     NO 
 Predicted change in Energy=-5.592679D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.281865   -3.180364    1.620159
      3          6           0       -2.021941   -2.742341    0.927462
      4          6           0       -1.783599   -1.793323   -0.054258
      5          7           0       -0.752985   -3.243705    1.248919
      6          6           0        0.189453   -2.610278    0.487622
      7          7           0       -0.399580   -1.707368   -0.324226
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.746072    3.769321    1.386299
     10          6           0       -1.787662    3.261495    0.344083
     11          6           0       -1.381741    1.979461    0.010985
     12          7           0       -1.054503    4.096617   -0.510220
     13          6           0       -0.252768    3.332591   -1.312274
     14          7           0       -0.420120    2.024465   -1.024984
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.879261    0.002228    1.065157
     17          6           0        4.876269   -0.122237   -0.051017
     18          6           0        3.496643    0.002414   -0.085048
     19          7           0        5.236466   -0.410465   -1.375811
     20          6           0        4.112325   -0.452090   -2.152224
     21          7           0        3.019224   -0.204146   -1.401658
     22          1           0       -4.324533   -2.979980    3.528670
     23          1           0       -3.364144   -1.552122    3.099179
     24          1           0       -2.565420   -3.018966    3.705616
     25          1           0       -4.138401   -2.821496    1.039026
     26          1           0       -3.347365   -4.276987    1.623176
     27          1           0       -2.514509   -1.196408   -0.578461
     28          1           0       -0.568634   -3.969388    1.933244
     29          1           0        1.245782   -2.824000    0.542002
     30          1           0       -1.496025    3.374913    3.153105
     31          1           0       -2.793144    4.555273    3.422554
     32          1           0       -1.340245    5.030979    2.530303
     33          1           0       -3.466991    2.974607    1.609205
     34          1           0       -3.327349    4.608312    0.980278
     35          1           0       -1.710820    1.051627    0.452344
     36          1           0       -1.115697    5.109103   -0.531173
     37          1           0        0.410528    3.744789   -2.056946
     38          1           0        4.667403    1.223426    2.430173
     39          1           0        4.547419   -0.530963    2.728184
     40          1           0        5.999169    0.358409    3.206716
     41          1           0        6.473547   -0.921194    1.123790
     42          1           0        6.585877    0.810825    0.828065
     43          1           0        2.840189    0.235331    0.739144
     44          1           0        6.184788   -0.562073   -1.703392
     45          1           0        4.129033   -0.654619   -3.211929
     46          8           0       -0.021449   -0.278311   -4.079155
     47          1           0        0.256957   -0.973509   -4.709363
     48          1           0       -0.663850    0.309904   -4.526659
     49         20           0        0.619587   -0.045628   -1.785727
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553324   0.000000
     3  C    2.545622   1.503031   0.000000
     4  C    3.618026   2.640522   1.386080   0.000000
     5  N    3.258176   2.556768   1.401766   2.205458   0.000000
     6  C    4.412633   3.695630   2.258575   2.203176   1.367111
     7  N    4.620976   3.775966   2.295637   1.412721   2.227109
     8  C    6.995964   7.568961   7.173424   6.609040   7.701539
     9  C    6.666705   6.974230   6.567850   5.826197   7.292037
    10  C    6.703333   6.734876   6.036660   5.070490   6.648828
    11  C    5.900632   5.729197   4.852340   3.794686   5.404561
    12  N    7.986140   7.902790   7.055084   5.952383   7.554191
    13  C    8.051709   7.758425   6.712018   5.495547   7.075139
    14  N    6.887334   6.502046   5.394471   4.168559   5.747612
    15  C    9.117364   9.221121   7.996671   7.722561   7.041041
    16  C    9.842701   9.714069   8.365442   7.949624   7.386240
    17  C    9.186542   8.871309   7.443633   6.866322   6.566727
    18  C    8.022619   7.680232   6.246088   5.577326   5.511451
    19  N    9.956912   9.445111   7.964118   7.275995   7.126709
    20  C    9.399629   8.737757   7.235947   6.400178   6.559888
    21  N    8.186864   7.595588   6.105782   5.235272   5.522141
    22  H    1.095183   2.183970   3.482052   4.549931   4.245323
    23  H    1.096400   2.201236   2.816822   3.535600   3.619816
    24  H    1.097523   2.210988   2.844297   4.031141   3.061174
    25  H    2.178883   1.095517   2.120876   2.792401   3.418092
    26  H    2.182869   1.098582   2.143806   3.380494   2.817542
    27  H    4.027122   3.059223   2.213671   1.079502   3.260937
    28  H    3.313424   2.842921   2.151590   3.187721   1.014348
    29  H    5.280913   4.667868   3.291391   3.254991   2.161239
    30  H    6.312507   6.964969   6.530764   6.089379   6.927058
    31  H    7.235882   7.957861   7.750833   7.308356   8.349311
    32  H    7.965141   8.486719   7.966073   7.310787   8.393879
    33  H    5.811422   6.157764   5.936029   5.322976   6.794338
    34  H    7.553146   7.815048   7.465854   6.665910   8.267629
    35  H    4.834344   4.662802   3.836239   2.890620   4.472344
    36  H    8.850467   8.833786   8.037044   6.951045   8.548081
    37  H    9.034071   8.666753   7.543637   6.284555   7.818028
    38  H    8.957335   9.123615   7.920402   7.542453   7.122586
    39  H    8.216670   8.339348   7.161653   7.029746   6.135265
    40  H    9.854125  10.058711   8.896508   8.708351   7.899353
    41  H   10.196463  10.025880   8.690709   8.386230   7.591605
    42  H   10.789766  10.673768   9.312862   8.809552   8.394953
    43  H    7.246883   7.065599   5.704586   5.111197   5.027371
    44  H   10.897620  10.369135   8.889621   8.229873   8.002499
    45  H    9.997936   9.200537   7.702443   6.799026   7.101876
    46  O    8.253364   7.178747   5.927869   4.647605   6.141424
    47  H    8.756241   7.579995   6.332136   5.148394   6.455610
    48  H    8.599310   7.537860   6.395940   5.067521   6.781842
    49  Ca   6.814545   6.053756   4.648799   3.439146   4.617438
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349557   0.000000
     8  C    7.509291   6.845231   0.000000
     9  C    7.079846   6.198875   1.552563   0.000000
    10  C    6.197363   5.202212   2.552803   1.504211   0.000000
    11  C    4.874581   3.830107   3.555812   2.637516   1.385401
    12  N    6.893878   5.843779   3.362318   2.562286   1.401708
    13  C    6.225181   5.137994   4.481767   3.699945   2.259308
    14  N    4.913288   3.797112   4.614484   3.777415   2.296685
    15  C    6.125175   6.573987   8.270198   8.765960   7.903492
    16  C    6.287500   6.654093   9.120112   9.417564   8.362086
    17  C    5.333548   5.515602   8.616490   8.678145   7.484232
    18  C    4.253424   4.261585   7.494755   7.438141   6.223314
    19  N    5.812392   5.878163   9.538645   9.424478   8.110469
    20  C    5.197643   5.027383   9.121159   8.796537   7.404871
    21  N    4.167308   3.886998   7.871216   7.536563   6.177737
    22  H    5.455338   5.645317   7.586218   7.254954   7.452068
    23  H    4.535193   4.531274   5.922869   5.624387   5.766000
    24  H    4.255800   4.759284   7.315400   7.175842   7.165822
    25  H    4.367949   4.132617   7.520578   6.745224   6.558330
    26  H    4.071422   4.368610   8.651987   8.072220   7.803682
    27  H    3.232177   2.190580   6.339114   5.345314   4.610021
    28  H    2.124076   3.200232   8.345550   8.057791   7.503141
    29  H    1.079104   2.168970   8.059190   7.753684   6.802514
    30  H    6.765216   6.254886   1.096324   2.199950   2.826397
    31  H    8.297881   7.680376   1.095309   2.183179   3.487383
    32  H    8.056136   7.378245   1.097115   2.208364   2.847949
    33  H    6.768934   5.921829   2.175509   1.095894   2.122023
    34  H    8.044790   7.082470   2.182080   1.098472   2.142264
    35  H    4.125752   3.151899   3.890066   3.054485   2.213852
    36  H    7.894948   6.857108   3.481564   2.851287   2.152038
    37  H    6.849130   5.777942   5.374391   4.671260   3.290981
    38  H    6.206677   6.469203   7.352071   7.907647   7.083316
    39  H    5.323114   5.930761   8.120071   8.572521   7.758861
    40  H    7.068195   7.594667   8.933266   9.561772   8.789615
    41  H    6.538161   7.067863  10.068858  10.347522   9.292492
    42  H    7.261825   7.514365   9.463576   9.805591   8.738203
    43  H    3.897070   3.924402   6.596035   6.641853   5.543532
    44  H    6.703711   6.824053  10.483265  10.395549   9.075891
    45  H    5.747311   5.473157   9.835579   9.379873   7.936527
    46  O    5.132057   4.035428   8.378263   7.326533   5.934204
    47  H    5.449057   4.494332   9.330824   8.286720   6.903119
    48  H    5.865032   4.669011   8.327228   7.160048   5.805081
    49  Ca   3.454065   2.436405   6.732743   5.995269   4.611725
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204787   0.000000
    13  C    2.203759   1.367409   0.000000
    14  N    1.414204   2.227384   1.349717   0.000000
    15  C    7.241372   7.918259   7.306826   6.848686   0.000000
    16  C    7.598874   8.205055   7.371926   6.938324   1.542963
    17  C    6.601793   7.292712   6.311389   5.797299   2.542998
    18  C    5.264652   6.136464   5.162775   4.507016   3.069609
    19  N    7.171863   7.787126   6.644261   6.168381   3.873269
    20  C    6.385661   7.076936   5.838096   5.286496   4.777437
    21  N    5.111965   5.990532   4.818966   4.115540   4.453085
    22  H    6.755012   8.779746   8.936585   7.811829  10.151009
    23  H    5.093029   7.090166   7.280247   6.202256   8.808842
    24  H    6.327375   8.407595   8.418424   7.239965   8.556192
    25  H    5.630740   7.731162   7.648499   6.447409   9.963387
    26  H    6.753220   8.940125   8.723478   7.435712   9.743414
    27  H    3.422975   5.491119   5.115250   3.867800   8.437207
    28  H    6.304366   8.441979   7.997003   6.685764   7.203475
    29  H    5.500826   7.368406   6.602091   5.360810   5.391098
    30  H    3.439951   3.759753   4.635417   4.520809   7.435677
    31  H    4.501741   4.324344   5.510632   5.640641   9.141752
    32  H    3.957328   3.193659   4.339646   4.746138   8.106039
    33  H    2.809429   3.401612   4.358259   4.138254   9.139136
    34  H    3.411125   2.765727   4.041820   4.375994   9.696651
    35  H    1.078873   3.260252   3.231499   2.189707   7.256455
    36  H    3.187377   1.014550   2.123855   3.200418   8.505865
    37  H    3.256524   2.159274   1.079076   2.171276   7.442036
    38  H    6.558674   7.045661   6.531660   6.201827   1.097071
    39  H    6.988586   7.955079   7.368456   6.730001   1.097200
    40  H    8.204775   8.805913   8.267633   7.867039   1.094506
    41  H    8.447347   9.193473   8.323005   7.798511   2.171943
    42  H    8.094212   8.423945   7.596541   7.347837   2.171128
    43  H    4.625678   5.624861   4.834017   4.116158   2.928188
    44  H    8.163997   8.691052   7.534157   7.125673   4.330919
    45  H    6.906098   7.532763   6.221472   5.714456   5.828426
    46  O    4.865920   5.739730   4.554970   3.845735   8.384112
    47  H    5.804055   6.712594   5.508406   4.798013   8.792950
    48  H    4.888047   5.533858   4.431466   3.906513   9.119719
    49  Ca   3.366671   4.646255   3.521012   2.438238   6.256881
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505766   0.000000
    18  C    2.645722   1.385664   0.000000
    19  N    2.557699   1.402817   2.205340   0.000000
    20  C    3.698650   2.259975   2.204282   1.366838   0.000000
    21  N    3.782537   2.297729   1.415648   2.226971   1.348961
    22  H   10.912372  10.277919   9.117259  11.048486  10.480618
    23  H    9.591339   8.937154   7.721805   9.762141   9.202439
    24  H    9.349454   8.825082   7.761860   9.669261   9.246373
    25  H   10.408057   9.473039   8.217779   9.976604   9.158200
    26  H   10.185956   9.364455   8.250559   9.880590   9.194044
    27  H    8.636758   7.487032   6.149356   7.831417   6.851691
    28  H    7.622511   6.955921   6.031184   7.570665   7.139595
    29  H    5.452558   4.564169   3.667176   5.042690   4.593679
    30  H    8.374328   7.943714   6.840037   8.953580   8.616615
    31  H   10.074629   9.631443   8.520165  10.590444  10.190061
    32  H    8.919432   8.477258   7.451309   9.387234   9.039946
    33  H    9.822600   9.052998   7.758648   9.804040   9.128890
    34  H   10.294897   9.525808   8.301571  10.201873   9.527276
    35  H    7.686749   6.709774   5.339223   7.331074   6.553927
    36  H    8.806696   7.968759   6.895722   8.457483   7.803005
    37  H    7.325390   6.238629   5.236207   6.404667   5.596979
    38  H    2.196177   2.830325   3.031153   4.180783   4.910583
    39  H    2.196304   2.828278   3.050064   4.163181   4.900399
    40  H    2.174285   3.479188   4.150311   4.708761   5.738931
    41  H    1.099692   2.137709   3.343097   2.835351   4.065427
    42  H    1.099704   2.136855   3.321246   2.858239   4.073762
    43  H    3.065385   2.213105   1.079108   3.260710   3.232783
    44  H    2.841944   2.153142   3.188073   1.014697   2.123359
    45  H    4.667785   3.291377   3.257146   2.158090   1.079014
    46  O    7.833329   6.343335   5.329978   5.913646   4.564137
    47  H    8.118341   6.615353   5.729946   6.018730   4.655609
    48  H    8.612513   7.135197   6.093617   6.727593   5.387989
    49  Ca   5.982809   4.597220   3.342464   4.649377   3.535357
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.270606   0.000000
    23  H    7.926030   1.773581   0.000000
    24  H    8.074386   1.768419   1.776895   0.000000
    25  H    8.002440   2.501618   2.540672   3.102251   0.000000
    26  H    8.140706   2.503596   3.098993   2.555506   1.756538
    27  H    5.681939   4.829683   3.791234   4.655923   2.809661
    28  H    6.178296   4.198938   3.875236   2.834035   3.854934
    29  H    3.713024   6.322414   5.422936   4.956987   5.407075
    30  H    7.344590   6.966073   5.269578   6.506195   7.060238
    31  H    8.927974   7.690023   6.142547   7.582947   7.868140
    32  H    7.865864   8.606868   6.910644   8.227031   8.468467
    33  H    7.825647   6.314810   4.766747   6.413321   5.862653
    34  H    8.313384   8.066650   6.514755   8.135316   7.474175
    35  H    5.233317   5.705185   4.064324   5.280516   4.608517
    36  H    6.788662   9.602720   7.912452   9.279956   8.631145
    37  H    4.777948   9.941953   8.300063   9.370794   8.567023
    38  H    4.408785   9.986503   8.523907   8.481650   9.789733
    39  H    4.415629   9.238506   7.985814   7.598554   9.140200
    40  H    5.516671  10.854829   9.556847   9.219965  10.843477
    41  H    4.338709  11.252580  10.053874   9.631687  10.781083
    42  H    4.326991  11.861725  10.475896  10.329272  11.324681
    43  H    2.192767   8.333841   6.874481   6.972160   7.624620
    44  H    3.199993  11.986099  10.734384  10.576381  10.917604
    45  H    2.170641  11.059193   9.837851   9.912531   9.545493
    46  O    4.052182   9.148473   8.020268   8.636298   7.043640
    47  H    4.377551   9.637488   8.626732   9.108325   7.468481
    48  H    4.857459   9.439929   8.301333   9.081172   7.270145
    49  Ca   2.435342   7.829276   6.480891   7.009983   6.190567
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.876960   0.000000
    28  H    2.812846   4.217168   0.000000
    29  H    4.937317   4.247855   2.557259   0.000000
    30  H    8.019958   5.988228   7.502458   7.263737   0.000000
    31  H    9.030711   7.011961   8.935117   8.891803   1.774365
    32  H    9.565021   7.058588   9.053091   8.505384   1.776148
    33  H    7.252594   4.805255   7.531569   7.548045   2.535465
    34  H    8.908549   6.065076   9.060661   8.737555   3.097773
    35  H    5.695898   2.600412   5.358007   4.875450   3.569020
    36  H    9.885355   6.458977   9.422931   8.346401   4.089739
    37  H    9.592390   5.929350   8.740075   7.113450   5.560250
    38  H    9.754091   8.153977   7.391099   5.626219   6.568057
    39  H    8.808028   7.826081   6.215199   4.575830   7.208303
    40  H   10.552355   9.446044   7.967910   6.310556   8.079610
    41  H   10.390430   9.151969   7.716153   5.593628   9.278401
    42  H   11.188715   9.424666   8.675189   6.466097   8.791900
    43  H    7.708978   5.697258   5.543068   3.455503   5.872558
    44  H   10.757722   8.794636   8.393071   5.878086   9.903550
    45  H    9.612300   7.166962   7.715477   5.206857   9.401705
    46  O    7.718012   4.394669   7.076186   5.426003   8.235655
    47  H    8.000322   4.979464   7.333561   5.654992   9.154241
    48  H    8.127809   4.613261   7.749307   6.257745   8.310569
    49  Ca   6.727684   3.550260   5.535206   3.678287   6.369299
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770119   0.000000
    33  H    2.498162   3.098409   0.000000
    34  H    2.500581   2.555349   1.756144   0.000000
    35  H    4.719015   4.504495   2.849617   3.942320   0.000000
    36  H    4.330418   3.070694   3.829606   2.725194   4.217178
    37  H    6.398853   5.075662   5.391568   4.893070   4.248503
    38  H    8.230783   7.113320   8.361160   8.802029   6.680049
    39  H    8.957444   8.101786   8.818838   9.564481   6.844676
    40  H    9.745000   8.726824   9.950112  10.488215   8.216511
    41  H   11.006705   9.922801  10.687712  11.254048   8.445515
    42  H   10.426807   9.139515  10.312725  10.616786   8.308690
    43  H    7.589270   6.609275   6.931173   7.564366   4.632524
    44  H   11.535416  10.287494  10.799919  11.154180   8.342173
    45  H   10.912189   9.757677   9.701247  10.043439   7.102257
    46  O    9.344596   8.579786   7.403423   7.772125   5.015695
    47  H   10.295564   9.540320   8.329449   8.739336   5.883583
    48  H    9.259969   8.517439   7.253072   7.476422   5.141670
    49  Ca   7.742171   6.945574   6.111260   6.699869   3.412291
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553174   0.000000
    38  H    7.570489   6.679259   0.000000
    39  H    8.631607   7.635011   1.783560   0.000000
    40  H    9.336072   8.390866   1.767732   1.768489   0.000000
    41  H    9.833616   8.285450   3.093249   2.536992   2.490180
    42  H    8.923955   7.420672   2.533285   3.092921   2.491363
    43  H    6.404404   5.102712   2.678549   2.730955   4.010388
    44  H    9.318445   7.212222   4.751508   4.724490   4.999090
    45  H    8.241003   5.875037   5.970780   5.956113   6.761852
    46  O    6.542919   4.523413   8.161611   8.202332   9.472971
    47  H    7.505973   5.414909   8.674765   8.597733   9.869717
    48  H    6.261021   4.364883   8.812167   8.972019  10.208000
    49  Ca   5.581789   3.805854   5.980729   6.003233   7.350349
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760671   0.000000
    43  H    3.832335   3.790684   0.000000
    44  H    2.864491   2.907576   4.217604   0.000000
    45  H    4.936220   4.950269   4.250190   2.551544   0.000000
    46  O    8.346790   8.302035   5.627505   6.651477   4.256781
    47  H    8.524928   8.596639   6.149847   6.659154   4.163769
    48  H    9.186164   9.026768   6.325546   7.458889   5.062662
    49  Ca   6.595510   6.569782   3.374164   5.589719   3.836813
                   46         47         48         49
    46  O    0.000000
    47  H    0.978761   0.000000
    48  H    0.979253   1.590100   0.000000
    49  Ca   2.392673   3.088708   3.047347   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.236975   -3.405800   -1.708108
      2          6           0        3.759678   -3.712071   -0.262010
      3          6           0        2.413814   -3.117480    0.044931
      4          6           0        2.033475   -2.023817    0.806812
      5          7           0        1.216631   -3.600102   -0.501675
      6          6           0        0.178676   -2.817385   -0.078599
      7          7           0        0.636084   -1.833521    0.723956
      8          6           0        3.407252    3.486669   -2.573526
      9          6           0        3.748202    3.213577   -1.083685
     10          6           0        2.537824    2.911016   -0.243392
     11          6           0        1.963839    1.712824    0.149310
     12          7           0        1.697729    3.896799    0.292571
     13          6           0        0.673848    3.298284    0.973198
     14          7           0        0.796486    1.955648    0.909768
     15          6           0       -4.024312   -0.011177   -3.539503
     16          6           0       -4.995093   -0.052107   -2.340903
     17          6           0       -4.289342   -0.057931   -1.010786
     18          6           0       -2.949143    0.004886   -0.664393
     19          7           0       -4.966854   -0.130199    0.215448
     20          6           0       -4.058721   -0.110039    1.236787
     21          7           0       -2.805855   -0.027582    0.743610
     22          1           0        5.226280   -3.845018   -1.874811
     23          1           0        4.311515   -2.325556   -1.880186
     24          1           0        3.557877   -3.826311   -2.460804
     25          1           0        4.485615   -3.312384    0.454525
     26          1           0        3.735221   -4.799001   -0.104316
     27          1           0        2.669932   -1.391406    1.407065
     28          1           0        1.136662   -4.409235   -1.108148
     29          1           0       -0.850510   -2.986512   -0.355434
     30          1           0        2.910639    2.622521   -3.030200
     31          1           0        4.326031    3.687442   -3.134986
     32          1           0        2.750143    4.357839   -2.687249
     33          1           0        4.434383    2.361430   -1.020568
     34          1           0        4.286319    4.074796   -0.664909
     35          1           0        2.309528    0.715501   -0.073878
     36          1           0        1.834122    4.897253    0.193567
     37          1           0       -0.107461    3.846770    1.476314
     38          1           0       -3.406950    0.895592   -3.525327
     39          1           0       -3.363866   -0.887257   -3.551429
     40          1           0       -4.589716   -0.010448   -4.476658
     41          1           0       -5.632600   -0.944880   -2.417477
     42          1           0       -5.669545    0.815170   -2.388785
     43          1           0       -2.104005    0.082320   -1.330891
     44          1           0       -5.974178   -0.186736    0.323664
     45          1           0       -4.335184   -0.153015    2.278897
     46          8           0       -0.479236    0.150080    4.056533
     47          1           0       -0.950482   -0.430576    4.687991
     48          1           0        0.088334    0.766775    4.562979
     49         20           0       -0.554280    0.072014    1.666312
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1827651      0.1322957      0.1083716
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1879.0991232027 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12410 LenP2D=   47896.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000911   -0.000147    0.000372 Ang=   0.11 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11909629     A.U. after    8 cycles
            NFock=  8  Conv=0.97D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12410 LenP2D=   47896.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000016111    0.000059146    0.000074849
      3        6           0.000051776   -0.000101416   -0.000014754
      4        6           0.000080816    0.000101417    0.000088116
      5        7          -0.000079750   -0.000011491    0.000059727
      6        6           0.000070851    0.000007462   -0.000206304
      7        7          -0.000184942   -0.000099307    0.000061223
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000050642    0.000013737   -0.000055424
     10        6          -0.000057045    0.000138058   -0.000138219
     11        6           0.000052439   -0.000196049   -0.000092066
     12        7          -0.000020088   -0.000020307    0.000175199
     13        6           0.000178646   -0.000096801    0.000207605
     14        7          -0.000270820    0.000249811   -0.000186475
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000110629    0.000015279    0.000024252
     17        6           0.000376891   -0.000053230   -0.000318970
     18        6          -0.000215115   -0.000014980   -0.000090755
     19        7          -0.000014006    0.000031280    0.000271954
     20        6          -0.000231537    0.000083032   -0.000164886
     21        7           0.000219263    0.000040239    0.000343630
     22        1          -0.000011426   -0.000008608   -0.000016942
     23        1          -0.000000292   -0.000013903    0.000000690
     24        1          -0.000003146   -0.000001813   -0.000013329
     25        1           0.000010673   -0.000011937   -0.000005528
     26        1           0.000026944   -0.000005331    0.000031802
     27        1           0.000017100   -0.000042621   -0.000046485
     28        1          -0.000001055   -0.000006223   -0.000013875
     29        1          -0.000012131   -0.000010221    0.000007568
     30        1          -0.000015389   -0.000000353   -0.000003872
     31        1          -0.000011372    0.000001582    0.000000558
     32        1          -0.000014051    0.000004368   -0.000014542
     33        1           0.000004141    0.000010793   -0.000000842
     34        1           0.000013023    0.000013856    0.000035688
     35        1           0.000003897    0.000036893    0.000006551
     36        1          -0.000034588   -0.000014804   -0.000042291
     37        1          -0.000018773   -0.000012122   -0.000008394
     38        1           0.000010976   -0.000002266   -0.000000646
     39        1           0.000010654   -0.000004077   -0.000006040
     40        1           0.000015759   -0.000001786   -0.000011191
     41        1           0.000010834   -0.000008746    0.000006417
     42        1           0.000016564   -0.000008426    0.000015406
     43        1           0.000020825   -0.000012921   -0.000002812
     44        1          -0.000004900    0.000020113   -0.000019184
     45        1           0.000019700   -0.000007892    0.000017267
     46        8          -0.000021161    0.000278348   -0.000130036
     47        1          -0.000223220   -0.000208616    0.000254967
     48        1           0.000220569   -0.000003683   -0.000022244
     49       20           0.000169735   -0.000155744   -0.000138198
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000376891 RMS     0.000103498

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000221946 RMS     0.000055215
 Search for a local minimum.
 Step number  26 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19   20   21   22
                                                     23   24   25   26
 DE= -7.42D-06 DEPred=-5.59D-06 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 3.39D-02 DXNew= 3.6199D+00 1.0165D-01
 Trust test= 1.33D+00 RLast= 3.39D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  0  1  0
     Eigenvalues ---    0.00109   0.00149   0.00230   0.00230   0.00232
     Eigenvalues ---    0.00430   0.00657   0.00785   0.01193   0.01416
     Eigenvalues ---    0.01548   0.01583   0.01828   0.01848   0.01884
     Eigenvalues ---    0.01904   0.01943   0.01988   0.02184   0.02220
     Eigenvalues ---    0.02266   0.02292   0.02372   0.02735   0.02944
     Eigenvalues ---    0.03019   0.03461   0.03965   0.04003   0.04009
     Eigenvalues ---    0.04100   0.04234   0.04567   0.04764   0.05327
     Eigenvalues ---    0.05330   0.05341   0.05344   0.05369   0.05397
     Eigenvalues ---    0.05542   0.05546   0.05564   0.07109   0.08308
     Eigenvalues ---    0.08939   0.09160   0.09447   0.09479   0.09517
     Eigenvalues ---    0.10244   0.11672   0.11788   0.12222   0.12894
     Eigenvalues ---    0.12931   0.12995   0.14568   0.15456   0.15989
     Eigenvalues ---    0.15993   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16005   0.16006
     Eigenvalues ---    0.16010   0.16014   0.16016   0.16025   0.16074
     Eigenvalues ---    0.16193   0.16435   0.19025   0.20566   0.20756
     Eigenvalues ---    0.21987   0.22165   0.22772   0.22987   0.23338
     Eigenvalues ---    0.23477   0.23678   0.24085   0.24634   0.24951
     Eigenvalues ---    0.25066   0.27415   0.27443   0.28048   0.31929
     Eigenvalues ---    0.32041   0.32414   0.33710   0.33720   0.33781
     Eigenvalues ---    0.33793   0.33873   0.33909   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34101   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34549   0.35724   0.36135   0.36241
     Eigenvalues ---    0.36324   0.36361   0.36411   0.39287   0.39422
     Eigenvalues ---    0.40343   0.42652   0.42905   0.43023   0.45237
     Eigenvalues ---    0.45424   0.45555   0.45577   0.45624   0.47619
     Eigenvalues ---    0.49045   0.49666   0.49768   0.52471   0.53214
     Eigenvalues ---    0.54343   0.54857   0.567931000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-3.11175990D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.54591   -0.93238   -1.24742    0.70549   -0.07161
 Iteration  1 RMS(Cart)=  0.00968842 RMS(Int)=  0.00004690
 Iteration  2 RMS(Cart)=  0.00006634 RMS(Int)=  0.00000848
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000848
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001  -0.00001   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00003  -0.00002   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00009   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00003   0.00003   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00005   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00006   0.00001   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93536  -0.00001   0.00026  -0.00019   0.00008   2.93544
    R2        2.06960   0.00001  -0.00004   0.00002  -0.00001   2.06959
    R3        2.07190  -0.00001  -0.00001   0.00000  -0.00003   2.07187
    R4        2.07402  -0.00001  -0.00004   0.00004   0.00000   2.07402
    R5        2.84032   0.00003  -0.00003  -0.00001  -0.00005   2.84027
    R6        2.07023  -0.00001  -0.00006   0.00006   0.00001   2.07023
    R7        2.07602   0.00000  -0.00001   0.00000  -0.00001   2.07601
    R8        2.61931   0.00007  -0.00001   0.00018   0.00018   2.61949
    R9        2.64895  -0.00006  -0.00029  -0.00005  -0.00035   2.64861
   R10        2.66966  -0.00007  -0.00006  -0.00021  -0.00027   2.66939
   R11        2.03996  -0.00001  -0.00004  -0.00002  -0.00005   2.03991
   R12        2.58347   0.00006   0.00012   0.00004   0.00016   2.58362
   R13        1.91684  -0.00001  -0.00001   0.00004   0.00003   1.91687
   R14        2.55029  -0.00005   0.00013   0.00013   0.00026   2.55055
   R15        2.03921  -0.00001   0.00004  -0.00002   0.00002   2.03923
   R16        4.60414   0.00011   0.00115   0.00110   0.00224   4.60638
   R17        2.93392   0.00004  -0.00010   0.00004  -0.00007   2.93385
   R18        2.07175  -0.00001   0.00003  -0.00001  -0.00001   2.07174
   R19        2.06983   0.00001   0.00002  -0.00001   0.00002   2.06985
   R20        2.07325   0.00000   0.00000   0.00002   0.00004   2.07329
   R21        2.84255   0.00000   0.00001  -0.00013  -0.00012   2.84243
   R22        2.07094  -0.00001  -0.00004   0.00006   0.00002   2.07096
   R23        2.07581  -0.00001   0.00009  -0.00005   0.00004   2.07585
   R24        2.61803   0.00010  -0.00004   0.00021   0.00017   2.61820
   R25        2.64884  -0.00012  -0.00052  -0.00008  -0.00060   2.64825
   R26        2.67246  -0.00006   0.00023  -0.00015   0.00007   2.67253
   R27        2.03877  -0.00003  -0.00008   0.00009   0.00001   2.03879
   R28        2.58403   0.00004   0.00014   0.00008   0.00022   2.58425
   R29        1.91722  -0.00001  -0.00002   0.00004   0.00002   1.91725
   R30        2.55060  -0.00011  -0.00014   0.00003  -0.00011   2.55049
   R31        2.03916  -0.00001   0.00003  -0.00006  -0.00003   2.03913
   R32        4.60760   0.00013   0.00185   0.00082   0.00267   4.61028
   R33        2.91578   0.00002   0.00019  -0.00001   0.00019   2.91596
   R34        2.07316  -0.00001  -0.00004  -0.00001  -0.00006   2.07310
   R35        2.07341  -0.00001   0.00001   0.00003   0.00003   2.07344
   R36        2.06832   0.00000  -0.00002   0.00000  -0.00001   2.06830
   R37        2.84548  -0.00003   0.00004  -0.00009  -0.00005   2.84543
   R38        2.07812   0.00001   0.00001   0.00004   0.00005   2.07817
   R39        2.07814   0.00000  -0.00011   0.00001  -0.00010   2.07804
   R40        2.61853   0.00016  -0.00025   0.00000  -0.00026   2.61826
   R41        2.65094  -0.00021   0.00068  -0.00017   0.00051   2.65145
   R42        2.67519  -0.00018   0.00032  -0.00010   0.00022   2.67540
   R43        2.03922  -0.00002  -0.00003  -0.00001  -0.00004   2.03918
   R44        2.58295   0.00011  -0.00048   0.00017  -0.00031   2.58264
   R45        1.91750   0.00000   0.00000  -0.00001  -0.00001   1.91749
   R46        2.54917  -0.00007   0.00019  -0.00003   0.00015   2.54932
   R47        2.03904  -0.00002   0.00003   0.00002   0.00005   2.03909
   R48        4.60213   0.00007   0.00431   0.00027   0.00458   4.60671
   R49        1.84959  -0.00008   0.00022   0.00005   0.00026   1.84985
   R50        1.85052  -0.00014  -0.00028   0.00018  -0.00010   1.85042
   R51        4.52150  -0.00010  -0.00806  -0.00135  -0.00940   4.51209
    A1        1.91793  -0.00003  -0.00016  -0.00004  -0.00021   1.91771
    A2        1.94043   0.00001   0.00011  -0.00007   0.00005   1.94047
    A3        1.95282  -0.00001   0.00001   0.00007   0.00007   1.95289
    A4        1.88581   0.00001   0.00006   0.00002   0.00008   1.88589
    A5        1.87642   0.00002  -0.00012   0.00001  -0.00012   1.87630
    A6        1.88802   0.00000   0.00010   0.00002   0.00013   1.88815
    A7        1.96846   0.00006   0.00022   0.00019   0.00040   1.96885
    A8        1.91066  -0.00002  -0.00015   0.00005  -0.00009   1.91057
    A9        1.91299  -0.00002   0.00006  -0.00018  -0.00011   1.91288
   A10        1.89173  -0.00002  -0.00052   0.00003  -0.00049   1.89124
   A11        1.92000  -0.00002   0.00023  -0.00007   0.00016   1.92016
   A12        1.85650   0.00002   0.00014  -0.00002   0.00012   1.85662
   A13        2.30513   0.00000  -0.00098  -0.00004  -0.00101   2.30412
   A14        2.15186   0.00000   0.00107  -0.00017   0.00089   2.15275
   A15        1.82518   0.00000  -0.00007   0.00023   0.00016   1.82533
   A16        1.92353   0.00000   0.00003  -0.00003   0.00000   1.92353
   A17        2.22195   0.00002   0.00004   0.00012   0.00017   2.22212
   A18        2.13754  -0.00002  -0.00009  -0.00008  -0.00017   2.13737
   A19        1.90777  -0.00002   0.00026  -0.00037  -0.00011   1.90766
   A20        2.18354   0.00001   0.00005   0.00016   0.00021   2.18375
   A21        2.19183   0.00001  -0.00031   0.00021  -0.00009   2.19174
   A22        1.92207   0.00001  -0.00030   0.00033   0.00003   1.92211
   A23        2.15914  -0.00002   0.00003  -0.00025  -0.00022   2.15892
   A24        2.20195   0.00001   0.00027  -0.00008   0.00019   2.20214
   A25        1.84620   0.00001   0.00009  -0.00016  -0.00007   1.84612
   A26        2.17237   0.00014   0.00239   0.00199   0.00439   2.17676
   A27        2.25828  -0.00016  -0.00230  -0.00177  -0.00408   2.25420
   A28        1.93966   0.00000   0.00026  -0.00009   0.00018   1.93984
   A29        1.91764  -0.00001   0.00009  -0.00011  -0.00002   1.91761
   A30        1.95053  -0.00002  -0.00015   0.00011  -0.00005   1.95048
   A31        1.88697   0.00000  -0.00010   0.00005  -0.00004   1.88693
   A32        1.88747   0.00002  -0.00005   0.00003  -0.00002   1.88745
   A33        1.87940   0.00001  -0.00007   0.00003  -0.00005   1.87934
   A34        1.97657  -0.00009   0.00029  -0.00039  -0.00010   1.97647
   A35        1.90662   0.00001   0.00008   0.00011   0.00018   1.90680
   A36        1.91294   0.00001  -0.00023   0.00003  -0.00019   1.91275
   A37        1.89152   0.00003  -0.00040   0.00012  -0.00027   1.89125
   A38        1.91656   0.00005   0.00039   0.00009   0.00048   1.91704
   A39        1.85558  -0.00001  -0.00016   0.00006  -0.00010   1.85548
   A40        2.29921   0.00001  -0.00147   0.00005  -0.00141   2.29780
   A41        2.15844  -0.00001   0.00147  -0.00031   0.00116   2.15961
   A42        1.82507   0.00000   0.00001   0.00023   0.00024   1.82531
   A43        1.92401  -0.00003  -0.00012  -0.00001  -0.00013   1.92387
   A44        2.22447  -0.00001  -0.00012   0.00002  -0.00009   2.22437
   A45        2.13466   0.00004   0.00024   0.00000   0.00024   2.13489
   A46        1.90844  -0.00001   0.00028  -0.00042  -0.00014   1.90831
   A47        2.18415   0.00001   0.00017   0.00022   0.00040   2.18455
   A48        2.19057   0.00000  -0.00045   0.00020  -0.00025   2.19032
   A49        1.92195   0.00002  -0.00027   0.00041   0.00015   1.92209
   A50        2.15526   0.00000   0.00008  -0.00020  -0.00013   2.15512
   A51        2.20598  -0.00002   0.00020  -0.00021  -0.00001   2.20597
   A52        1.84531   0.00002   0.00010  -0.00021  -0.00012   1.84519
   A53        2.08460  -0.00007  -0.00300  -0.00036  -0.00336   2.08124
   A54        2.35120   0.00005   0.00282   0.00043   0.00324   2.35444
   A55        1.94544   0.00000  -0.00011   0.00008  -0.00003   1.94541
   A56        1.94548  -0.00001  -0.00024   0.00009  -0.00015   1.94534
   A57        1.91786  -0.00003   0.00019  -0.00016   0.00002   1.91788
   A58        1.89797   0.00001   0.00004   0.00001   0.00005   1.89803
   A59        1.87676   0.00001   0.00018   0.00007   0.00025   1.87701
   A60        1.87777   0.00001  -0.00005  -0.00009  -0.00014   1.87763
   A61        1.97296  -0.00003  -0.00006  -0.00007  -0.00014   1.97282
   A62        1.90941   0.00001  -0.00044   0.00025  -0.00019   1.90923
   A63        1.90829  -0.00001   0.00023  -0.00012   0.00011   1.90841
   A64        1.90719   0.00001  -0.00022  -0.00001  -0.00023   1.90695
   A65        1.90601   0.00002   0.00037  -0.00004   0.00033   1.90634
   A66        1.85634  -0.00001   0.00014  -0.00001   0.00013   1.85647
   A67        2.31036  -0.00019   0.00073  -0.00021   0.00051   2.31088
   A68        2.14837   0.00018  -0.00072   0.00032  -0.00039   2.14798
   A69        1.82445   0.00001  -0.00001  -0.00011  -0.00012   1.82432
   A70        1.92356  -0.00002   0.00007   0.00004   0.00012   1.92367
   A71        2.22224   0.00000   0.00037  -0.00008   0.00029   2.22253
   A72        2.13729   0.00003  -0.00043   0.00001  -0.00042   2.13687
   A73        1.90872  -0.00001  -0.00014   0.00019   0.00005   1.90877
   A74        2.18407   0.00002  -0.00056   0.00002  -0.00053   2.18354
   A75        2.19039  -0.00001   0.00070  -0.00022   0.00048   2.19088
   A76        1.92281  -0.00002   0.00029  -0.00025   0.00004   1.92285
   A77        2.15418  -0.00001   0.00026   0.00004   0.00030   2.15448
   A78        2.20619   0.00003  -0.00054   0.00020  -0.00034   2.20585
   A79        1.84525   0.00005  -0.00020   0.00012  -0.00008   1.84516
   A80        2.05949   0.00018   0.00169   0.00068   0.00235   2.06184
   A81        2.37844  -0.00022  -0.00149  -0.00081  -0.00229   2.37616
   A82        1.89548   0.00006  -0.00103  -0.00007  -0.00111   1.89437
   A83        2.22691  -0.00021  -0.00079  -0.00010  -0.00090   2.22601
   A84        2.15961   0.00015   0.00161   0.00007   0.00167   2.16127
   A85        1.78599   0.00002  -0.00200   0.00007  -0.00194   1.78405
   A86        1.84749   0.00004  -0.00117  -0.00036  -0.00155   1.84594
   A87        1.97858  -0.00004  -0.00227  -0.00231  -0.00459   1.97399
   A88        2.01111  -0.00005   0.00323  -0.00110   0.00216   2.01327
   A89        1.84147  -0.00002   0.00147   0.00060   0.00211   1.84358
   A90        1.99196   0.00005   0.00033   0.00265   0.00302   1.99498
    D1        3.12484   0.00000  -0.00127   0.00005  -0.00121   3.12363
    D2        1.01719   0.00000  -0.00065  -0.00014  -0.00078   1.01641
    D3       -1.01286   0.00000  -0.00078  -0.00004  -0.00081  -1.01367
    D4        1.03791   0.00000  -0.00131   0.00010  -0.00120   1.03671
    D5       -1.06973   0.00000  -0.00069  -0.00009  -0.00077  -1.07050
    D6       -3.09979   0.00000  -0.00081   0.00001  -0.00080  -3.10059
    D7       -1.07525   0.00000  -0.00152   0.00009  -0.00145  -1.07671
    D8        3.10028  -0.00001  -0.00090  -0.00011  -0.00102   3.09926
    D9        1.07023   0.00000  -0.00103  -0.00001  -0.00105   1.06917
   D10       -1.83841   0.00003  -0.00313  -0.00233  -0.00546  -1.84386
   D11        1.24688   0.00002  -0.00254  -0.00179  -0.00433   1.24255
   D12        0.28002   0.00003  -0.00354  -0.00212  -0.00566   0.27436
   D13       -2.91788   0.00002  -0.00295  -0.00159  -0.00454  -2.92241
   D14        2.30321   0.00003  -0.00354  -0.00218  -0.00571   2.29750
   D15       -0.89468   0.00002  -0.00295  -0.00164  -0.00459  -0.89927
   D16        3.08684  -0.00004   0.00137  -0.00004   0.00133   3.08817
   D17       -0.07423  -0.00002   0.00093   0.00060   0.00153  -0.07270
   D18       -0.00613  -0.00003   0.00083  -0.00050   0.00033  -0.00580
   D19        3.11598  -0.00001   0.00039   0.00015   0.00054   3.11652
   D20       -3.09586   0.00002  -0.00117  -0.00019  -0.00136  -3.09722
   D21        0.05551   0.00002  -0.00152  -0.00036  -0.00188   0.05363
   D22        0.00256   0.00001  -0.00076   0.00022  -0.00054   0.00202
   D23       -3.12926   0.00001  -0.00111   0.00005  -0.00106  -3.13031
   D24        0.00746   0.00004  -0.00060   0.00059   0.00000   0.00745
   D25       -3.02310   0.00008  -0.00206   0.00029  -0.00178  -3.02488
   D26       -3.11577   0.00002  -0.00019  -0.00002  -0.00020  -3.11597
   D27        0.13686   0.00005  -0.00165  -0.00032  -0.00198   0.13488
   D28        0.00207   0.00002   0.00042   0.00015   0.00057   0.00264
   D29       -3.13315  -0.00001   0.00070  -0.00024   0.00046  -3.13269
   D30        3.13383   0.00002   0.00077   0.00032   0.00109   3.13492
   D31       -0.00139  -0.00001   0.00105  -0.00007   0.00098  -0.00041
   D32       -0.00572  -0.00004   0.00010  -0.00045  -0.00034  -0.00607
   D33        3.01739  -0.00005   0.00208   0.00021   0.00229   3.01968
   D34        3.12930  -0.00001  -0.00019  -0.00005  -0.00023   3.12907
   D35       -0.13077  -0.00002   0.00179   0.00062   0.00240  -0.12837
   D36        0.82494  -0.00007  -0.00221   0.00223   0.00002   0.82496
   D37        2.93745  -0.00010   0.00004   0.00087   0.00089   2.93834
   D38       -1.14928  -0.00004  -0.00189   0.00246   0.00057  -1.14871
   D39       -2.17824  -0.00005  -0.00431   0.00165  -0.00265  -2.18089
   D40       -0.06573  -0.00008  -0.00206   0.00029  -0.00178  -0.06750
   D41        2.13073  -0.00002  -0.00398   0.00188  -0.00210   2.12863
   D42       -1.04157   0.00000  -0.00077   0.00017  -0.00059  -1.04217
   D43        1.06833  -0.00001  -0.00102   0.00014  -0.00088   1.06745
   D44        3.09493   0.00000  -0.00131   0.00030  -0.00100   3.09393
   D45       -3.12926   0.00001  -0.00087   0.00024  -0.00064  -3.12990
   D46       -1.01936  -0.00001  -0.00113   0.00022  -0.00093  -1.02029
   D47        1.00725   0.00000  -0.00141   0.00038  -0.00105   1.00620
   D48        1.06876   0.00001  -0.00075   0.00021  -0.00052   1.06824
   D49       -3.10452   0.00000  -0.00101   0.00019  -0.00081  -3.10533
   D50       -1.07791   0.00000  -0.00129   0.00034  -0.00093  -1.07885
   D51        1.67363  -0.00004  -0.00176   0.00039  -0.00137   1.67225
   D52       -1.43008   0.00000  -0.00286   0.00155  -0.00131  -1.43139
   D53       -0.44479  -0.00002  -0.00177   0.00042  -0.00135  -0.44613
   D54        2.73469   0.00002  -0.00286   0.00158  -0.00128   2.73340
   D55       -2.46488  -0.00006  -0.00156   0.00023  -0.00134  -2.46622
   D56        0.71459  -0.00002  -0.00266   0.00139  -0.00127   0.71332
   D57       -3.10886   0.00002  -0.00021  -0.00019  -0.00041  -3.10927
   D58        0.02180   0.00001  -0.00035   0.00101   0.00065   0.02245
   D59        0.00016  -0.00001   0.00075  -0.00120  -0.00044  -0.00028
   D60        3.13082  -0.00002   0.00061   0.00000   0.00062   3.13144
   D61        3.11363  -0.00002   0.00007  -0.00034  -0.00028   3.11335
   D62       -0.03369  -0.00004   0.00297  -0.00100   0.00197  -0.03172
   D63        0.00124   0.00000  -0.00075   0.00055  -0.00020   0.00105
   D64        3.13711  -0.00001   0.00216  -0.00010   0.00206   3.13916
   D65       -0.00149   0.00001  -0.00049   0.00140   0.00091  -0.00058
   D66        3.08077  -0.00002  -0.00160  -0.00061  -0.00220   3.07857
   D67       -3.13282   0.00002  -0.00035   0.00028  -0.00008  -3.13290
   D68       -0.05055  -0.00001  -0.00147  -0.00174  -0.00320  -0.05375
   D69       -0.00227   0.00000   0.00048   0.00032   0.00079  -0.00148
   D70       -3.14071  -0.00001  -0.00112  -0.00041  -0.00152   3.14095
   D71       -3.13811   0.00002  -0.00244   0.00097  -0.00147  -3.13958
   D72        0.00664   0.00001  -0.00404   0.00025  -0.00379   0.00285
   D73        0.00228  -0.00001   0.00000  -0.00103  -0.00103   0.00125
   D74       -3.06659   0.00003   0.00169   0.00149   0.00319  -3.06340
   D75        3.14060   0.00000   0.00165  -0.00028   0.00137  -3.14122
   D76        0.07173   0.00004   0.00334   0.00224   0.00559   0.07732
   D77       -0.02560  -0.00005   0.01063  -0.00479   0.00583  -0.01976
   D78       -2.02115  -0.00008   0.01182  -0.00391   0.00791  -2.01324
   D79        2.04806  -0.00010   0.00779  -0.00709   0.00072   2.04878
   D80        3.03560  -0.00009   0.00890  -0.00756   0.00133   3.03693
   D81        1.04005  -0.00012   0.01009  -0.00668   0.00340   1.04345
   D82       -1.17393  -0.00014   0.00606  -0.00986  -0.00378  -1.17772
   D83       -1.06462  -0.00001  -0.00033   0.00026  -0.00008  -1.06470
   D84        3.08906  -0.00001   0.00032   0.00014   0.00045   3.08951
   D85        1.06257   0.00000   0.00027   0.00008   0.00034   1.06290
   D86        1.05972   0.00000  -0.00052   0.00038  -0.00013   1.05959
   D87       -1.06979   0.00000   0.00013   0.00026   0.00040  -1.06939
   D88       -3.09627   0.00001   0.00007   0.00020   0.00028  -3.09599
   D89        3.13979   0.00000  -0.00061   0.00023  -0.00039   3.13940
   D90        1.01028   0.00000   0.00004   0.00011   0.00014   1.01042
   D91       -1.01621   0.00001  -0.00002   0.00004   0.00003  -1.01618
   D92        0.03775  -0.00001  -0.00777  -0.00462  -0.01239   0.02537
   D93       -3.10977  -0.00001  -0.00587  -0.00432  -0.01019  -3.11996
   D94        2.16851  -0.00001  -0.00854  -0.00435  -0.01289   2.15562
   D95       -0.97902  -0.00001  -0.00664  -0.00405  -0.01069  -0.98971
   D96       -2.09072   0.00000  -0.00829  -0.00439  -0.01267  -2.10340
   D97        1.04494   0.00000  -0.00639  -0.00409  -0.01048   1.03446
   D98        3.13612   0.00000   0.00245  -0.00144   0.00101   3.13713
   D99        0.00910   0.00000   0.00175   0.00037   0.00212   0.01122
   D100      -0.00034   0.00000   0.00081  -0.00170  -0.00089  -0.00122
   D101      -3.12736   0.00000   0.00011   0.00011   0.00022  -3.12713
   D102      -3.13680   0.00000  -0.00206   0.00097  -0.00110  -3.13790
   D103       0.00293  -0.00001  -0.00167  -0.00001  -0.00167   0.00125
   D104       0.00026   0.00000  -0.00061   0.00119   0.00058   0.00084
   D105       3.13999  -0.00001  -0.00022   0.00022   0.00000   3.13999
   D106       0.00029   0.00000  -0.00071   0.00159   0.00087   0.00117
   D107      -3.13983   0.00003   0.00281   0.00298   0.00581  -3.13402
   D108       3.12815   0.00000  -0.00005  -0.00011  -0.00017   3.12798
   D109      -0.01197   0.00002   0.00347   0.00128   0.00477  -0.00720
   D110      -0.00008   0.00000   0.00019  -0.00024  -0.00005  -0.00014
   D111       3.13926  -0.00001   0.00022  -0.00070  -0.00047   3.13879
   D112      -3.13981   0.00001  -0.00021   0.00073   0.00053  -3.13928
   D113      -0.00046   0.00000  -0.00017   0.00028   0.00011  -0.00035
   D114      -0.00012   0.00000   0.00031  -0.00080  -0.00049  -0.00061
   D115       3.13959  -0.00003  -0.00420  -0.00258  -0.00676   3.13283
   D116      -3.13938   0.00001   0.00027  -0.00033  -0.00006  -3.13944
   D117       0.00033  -0.00003  -0.00424  -0.00211  -0.00633  -0.00600
   D118      -1.01858   0.00000   0.00544   0.00236   0.00780  -1.01078
   D119       0.94113   0.00002   0.00388   0.00167   0.00556   0.94668
   D120       3.07637   0.00000   0.00903   0.00382   0.01285   3.08922
   D121       2.12506   0.00004   0.01036   0.00430   0.01465   2.13971
   D122      -2.19842   0.00006   0.00879   0.00361   0.01241  -2.18601
   D123      -0.06318   0.00003   0.01395   0.00576   0.01970  -0.04348
   D124      -1.26188   0.00016   0.02031   0.00679   0.02711  -1.23476
   D125       3.08088   0.00017   0.02292   0.00744   0.03034   3.11123
   D126       0.85530   0.00021   0.01719   0.00656   0.02376   0.87906
   D127       1.82118   0.00006   0.01485   0.00433   0.01919   1.84037
   D128      -0.11925   0.00008   0.01745   0.00498   0.02242  -0.09683
   D129      -2.34483   0.00012   0.01172   0.00410   0.01584  -2.32899
         Item               Value     Threshold  Converged?
 Maximum Force            0.000217     0.000450     YES
 RMS     Force            0.000056     0.000300     YES
 Maximum Displacement     0.047146     0.001800     NO 
 RMS     Displacement     0.009696     0.001200     NO 
 Predicted change in Energy=-1.127162D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.282666   -3.173950    1.617730
      3          6           0       -2.023702   -2.732490    0.925525
      4          6           0       -1.788998   -1.782777   -0.056532
      5          7           0       -0.753248   -3.230152    1.246022
      6          6           0        0.186688   -2.594483    0.483352
      7          7           0       -0.405654   -1.693075   -0.327986
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.749017    3.770551    1.387505
     10          6           0       -1.792393    3.268470    0.340963
     11          6           0       -1.383550    1.987872    0.005555
     12          7           0       -1.065233    4.106563   -0.515038
     13          6           0       -0.263611    3.345687   -1.320395
     14          7           0       -0.426163    2.036773   -1.034204
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.878466    0.000140    1.065092
     17          6           0        4.875182   -0.118259   -0.051442
     18          6           0        3.495172    0.000850   -0.084050
     19          7           0        5.235947   -0.395472   -1.378717
     20          6           0        4.111820   -0.435447   -2.154951
     21          7           0        3.017996   -0.197053   -1.402201
     22          1           0       -4.324619   -2.981565    3.527314
     23          1           0       -3.363523   -1.552265    3.104100
     24          1           0       -2.565582   -3.022392    3.703800
     25          1           0       -4.139651   -2.812616    1.038783
     26          1           0       -3.347969   -4.270582    1.616083
     27          1           0       -2.521935   -1.187669   -0.579900
     28          1           0       -0.566024   -3.954636    1.930860
     29          1           0        1.243594   -2.805673    0.536640
     30          1           0       -1.492378    3.375431    3.149587
     31          1           0       -2.791806    4.551678    3.425663
     32          1           0       -1.342987    5.033282    2.529970
     33          1           0       -3.466562    2.972794    1.610480
     34          1           0       -3.334530    4.608775    0.985957
     35          1           0       -1.708568    1.058719    0.447166
     36          1           0       -1.128365    5.118981   -0.534058
     37          1           0        0.394677    3.760637   -2.067953
     38          1           0        4.672249    1.226244    2.430771
     39          1           0        4.543154   -0.527820    2.726997
     40          1           0        5.999186    0.353455    3.207180
     41          1           0        6.467596   -0.926644    1.123198
     42          1           0        6.589542    0.805069    0.829100
     43          1           0        2.837871    0.225241    0.741800
     44          1           0        6.184900   -0.540689   -1.707351
     45          1           0        4.128593   -0.629670   -3.216235
     46          8           0       -0.025930   -0.279146   -4.078558
     47          1           0        0.235510   -0.989872   -4.698851
     48          1           0       -0.657045    0.315047   -4.534042
     49         20           0        0.617144   -0.034192   -1.792175
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553365   0.000000
     3  C    2.545970   1.503005   0.000000
     4  C    3.620115   2.639992   1.386174   0.000000
     5  N    3.257140   2.557201   1.401583   2.205520   0.000000
     6  C    4.413066   3.695810   2.258404   2.203107   1.367195
     7  N    4.622756   3.775712   2.295595   1.412578   2.227314
     8  C    6.995964   7.563178   7.164354   6.600202   7.688929
     9  C    6.667302   6.968778   6.559654   5.817760   7.280999
    10  C    6.709629   6.734672   6.033800   5.066864   6.643119
    11  C    5.909437   5.731505   4.851593   3.792893   5.400352
    12  N    7.993586   7.903896   7.054540   5.951335   7.551559
    13  C    8.061661   7.762276   6.714634   5.497754   7.075866
    14  N    6.898583   6.507226   5.398013   4.171586   5.748644
    15  C    9.117364   9.219671   7.994916   7.725374   7.034982
    16  C    9.841405   9.711158   8.362476   7.951531   7.378832
    17  C    9.186805   8.869829   7.441994   6.868912   6.560985
    18  C    8.020448   7.675577   6.240862   5.577144   5.500685
    19  N    9.961143   9.448037   7.967038   7.281665   7.127070
    20  C    9.404645   8.741335   7.239501   6.406116   6.560936
    21  N    8.188322   7.594751   6.104545   5.237609   5.516798
    22  H    1.095179   2.183847   3.482178   4.550870   4.245089
    23  H    1.096384   2.201293   2.816778   3.538624   3.616807
    24  H    1.097525   2.211079   2.845433   4.034827   3.060783
    25  H    2.178854   1.095521   2.120493   2.790314   3.418334
    26  H    2.182820   1.098576   2.143893   3.378935   2.819932
    27  H    4.029991   3.058366   2.213824   1.079474   3.260978
    28  H    3.310615   2.843882   2.151548   3.187846   1.014364
    29  H    5.280993   4.668127   3.291172   3.254964   2.161200
    30  H    6.314051   6.960324   6.521922   6.080649   6.914015
    31  H    7.232563   7.949522   7.739495   7.297714   8.334472
    32  H    7.966682   8.482523   7.958947   7.303943   8.383356
    33  H    5.809340   6.149498   5.924633   5.311177   6.780224
    34  H    7.551967   7.808497   7.457620   6.657882   8.257083
    35  H    4.843360   4.665135   3.834241   2.886915   4.466006
    36  H    8.857066   8.834246   8.036020   6.949729   8.545023
    37  H    9.044909   8.671539   7.547858   6.288377   7.821207
    38  H    8.962865   9.127070   7.922947   7.549079   7.120331
    39  H    8.213415   8.335223   7.157476   7.029873   6.127623
    40  H    9.852637  10.055929   8.893578   8.710403   7.892006
    41  H   10.189902  10.018111   8.683449   8.384276   7.580358
    42  H   10.791094  10.673098   9.311906   8.813696   8.388886
    43  H    7.240026   7.055687   5.693577   5.106603   5.009003
    44  H   10.903567  10.374247   8.894783   8.237174   8.005842
    45  H   10.005318   9.206918   7.708876   6.806708   7.106801
    46  O    8.250781   7.171744   5.920375   4.641768   6.130952
    47  H    8.734868   7.552943   6.306692   5.126252   6.429464
    48  H    8.609760   7.543956   6.400165   5.072502   6.781358
    49  Ca   6.822086   6.057561   4.651964   3.443766   4.617658
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349694   0.000000
     8  C    7.495390   6.833087   0.000000
     9  C    7.067497   6.187525   1.552526   0.000000
    10  C    6.189608   5.194946   2.552633   1.504149   0.000000
    11  C    4.867434   3.823205   3.554324   2.636708   1.385490
    12  N    6.889710   5.840019   3.363461   2.562753   1.401392
    13  C    6.224298   5.137525   4.482180   3.700064   2.259037
    14  N    4.911934   3.796173   4.614002   3.777077   2.296682
    15  C    6.121375   6.576463   8.270198   8.768983   7.911148
    16  C    6.282263   6.655660   9.120396   9.420903   8.369493
    17  C    5.329134   5.517586   8.613753   8.678815   7.488690
    18  C    4.243084   4.259733   7.494175   7.440834   6.230274
    19  N    5.813602   5.883491   9.532241   9.421645   8.110446
    20  C    5.198917   5.032594   9.113778   8.792639   7.403264
    21  N    4.161644   3.887595   7.866735   7.535435   6.179669
    22  H    5.455954   5.646400   7.587598   7.256196   7.458414
    23  H    4.534153   4.532994   5.923203   5.626428   5.774328
    24  H    4.257862   4.763158   7.318547   7.179342   7.175056
    25  H    4.367299   4.130880   7.512680   6.737474   6.555622
    26  H    4.072614   4.368085   8.646683   8.066648   7.802759
    27  H    3.232069   2.190329   6.332963   5.339119   4.608404
    28  H    2.124116   3.200431   8.331778   8.046067   7.497000
    29  H    1.079116   2.169210   8.043749   7.740261   6.793432
    30  H    6.750404   6.242134   1.096320   2.200045   2.826626
    31  H    8.282285   7.666847   1.095319   2.183136   3.487237
    32  H    8.044337   7.368201   1.097136   2.208311   2.847504
    33  H    6.753608   5.907380   2.175618   1.095904   2.121777
    34  H    8.033586   7.072345   2.181923   1.098492   2.142573
    35  H    4.115725   3.141785   3.887508   3.052999   2.213889
    36  H    7.890629   6.853385   3.483450   2.852574   2.151973
    37  H    6.851274   5.780223   5.375580   4.671520   3.290650
    38  H    6.205695   6.474431   7.355331   7.914360   7.094334
    39  H    5.318255   5.931394   8.114770   8.570064   7.761709
    40  H    7.063619   7.596555   8.935444   9.566547   8.798933
    41  H    6.530000   7.066464  10.066695  10.347921   9.297220
    42  H    7.257619   7.517469   9.468782   9.814000   8.750055
    43  H    3.878970   3.917247   6.599613   6.648268   5.555290
    44  H    6.707890   6.831254  10.475304  10.391332   9.074276
    45  H    5.752047   5.480165   9.825583   9.373254   7.931408
    46  O    5.120255   4.026186   8.377145   7.327556   5.936172
    47  H    5.425162   4.473259   9.326313   8.283281   6.902579
    48  H    5.861014   4.667618   8.332364   7.168094   5.811833
    49  Ca   3.452304   2.437592   6.728858   5.993119   4.611260
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204812   0.000000
    13  C    2.203649   1.367526   0.000000
    14  N    1.414242   2.227548   1.349660   0.000000
    15  C    7.246821   7.933358   7.324597   6.861471   0.000000
    16  C    7.603327   8.220369   7.389746   6.950055   1.543062
    17  C    6.603845   7.304284   6.325848   5.806397   2.542938
    18  C    5.268606   6.151416   5.181209   4.519363   3.069762
    19  N    7.170376   7.792248   6.651678   6.172034   3.873487
    20  C    6.382739   7.079621   5.842761   5.287838   4.777654
    21  N    5.111681   5.998410   4.829766   4.121606   4.453396
    22  H    6.763725   8.786681   8.945735   7.822348  10.151453
    23  H    5.104297   7.099481   7.292156   6.215693   8.808639
    24  H    6.338530   8.418530   8.431728   7.254030   8.557391
    25  H    5.631016   7.729259   7.649451   6.450104   9.961837
    26  H    6.754331   8.940308   8.726036   7.439334   9.741546
    27  H    3.423848   5.491363   5.118561   3.872425   8.443011
    28  H    6.299884   8.438871   7.997300   6.686415   7.192847
    29  H    5.491995   7.363131   6.599960   5.357697   5.384075
    30  H    3.438328   3.761181   4.635891   4.520279   7.432257
    31  H    4.500381   4.325311   5.511012   5.640162   9.139234
    32  H    3.955861   3.195001   4.340315   4.745837   8.109606
    33  H    2.807988   3.401418   4.357519   4.136969   9.138078
    34  H    3.411252   2.766751   4.042919   4.376624   9.702342
    35  H    1.078881   3.260226   3.231470   2.189889   7.256478
    36  H    3.187499   1.014564   2.123841   3.200506   8.521926
    37  H    3.256412   2.159292   1.079060   2.171202   7.466319
    38  H    6.567682   7.063478   6.551794   6.217460   1.097037
    39  H    6.990048   7.965067   7.381763   6.739279   1.097215
    40  H    8.211365   8.823080   8.287039   7.880863   1.094499
    41  H    8.448907   9.206547   8.338652   7.807698   2.171912
    42  H    8.102312   8.444060   7.618450   7.362684   2.171258
    43  H    4.633499   5.646106   4.858911   4.133975   2.928710
    44  H    8.161440   8.693847   7.539028   7.127593   4.330626
    45  H    6.900376   7.530219   6.220059   5.711128   5.828737
    46  O    4.864409   5.745716   4.561070   3.846005   8.386509
    47  H    5.798254   6.720853   5.519072   4.798753   8.798907
    48  H    4.892248   5.540270   4.434760   3.907239   9.120984
    49  Ca   3.365019   4.648367   3.524469   2.439653   6.262447
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505738   0.000000
    18  C    2.645869   1.385525   0.000000
    19  N    2.557644   1.403089   2.205342   0.000000
    20  C    3.698574   2.260106   2.204368   1.366674   0.000000
    21  N    3.782685   2.297802   1.415762   2.226933   1.349042
    22  H   10.911281  10.278247   9.115145  11.052667  10.485435
    23  H    9.590719   8.938126   7.721280   9.766510   9.207913
    24  H    9.348820   8.826144   7.760189   9.674531   9.252294
    25  H   10.405526   9.471820   8.213821   9.979416   9.161749
    26  H   10.181835   9.361765   8.244037   9.882759   9.196598
    27  H    8.641969   7.492679   6.153374   7.839032   6.859543
    28  H    7.610602   6.946512   6.016563   7.568607   7.138681
    29  H    5.443701   4.555926   3.651222   5.041482   4.592314
    30  H    8.370606   7.937145   6.835193   8.944026   8.606273
    31  H   10.072855   9.627112   8.517876  10.583062  10.182078
    32  H    8.923439   8.477481   7.454278   9.382515   9.033847
    33  H    9.821592   9.049933   7.756908   9.798683   9.122853
    34  H   10.301702   9.529974   8.307991  10.202316   9.526678
    35  H    7.685409   6.706688   5.336683   7.326310   6.548318
    36  H    8.823577   7.981490   6.911937   8.463281   7.806312
    37  H    7.350459   6.259958   5.261648   6.417647   5.606410
    38  H    2.196217   2.830239   3.035033   4.178507   4.909596
    39  H    2.196298   2.828021   3.046267   4.165857   4.901836
    40  H    2.174384   3.479154   4.150496   4.708914   5.739073
    41  H    1.099718   2.137534   3.339611   2.838782   4.066598
    42  H    1.099650   2.137035   3.325018   2.854466   4.072167
    43  H    3.066009   2.213112   1.079085   3.260775   3.232742
    44  H    2.841274   2.153100   3.187947   1.014691   2.123460
    45  H    4.667813   3.291633   3.257201   2.158137   1.079041
    46  O    7.835626   6.345427   5.332227   5.915237   4.565706
    47  H    8.126876   6.624551   5.736141   6.031664   4.669539
    48  H    8.611758   7.133512   6.094428   6.722222   5.381950
    49  Ca   5.987208   4.600881   3.346933   4.651324   3.536294
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.271873   0.000000
    23  H    7.928880   1.773616   0.000000
    24  H    8.076517   1.768340   1.776970   0.000000
    25  H    8.001968   2.501108   2.540942   3.102260   0.000000
    26  H    8.138132   2.503640   3.098980   2.555127   1.756616
    27  H    5.687560   4.830832   3.796453   4.660279   2.806705
    28  H    6.170407   4.197924   3.869610   2.830305   3.856270
    29  H    3.703040   6.322979   5.421108   4.958598   5.406619
    30  H    7.336545   6.969625   5.271191   6.510842   7.053756
    31  H    8.922585   7.688277   6.139087   7.582551   7.857908
    32  H    7.863621   8.609449   6.912426   8.232041   8.461861
    33  H    7.821360   6.313866   4.766307   6.413736   5.852423
    34  H    8.315880   8.065484   6.515043   8.137116   7.465122
    35  H    5.228531   5.714449   4.076200   5.291087   4.609491
    36  H    6.797515   9.608831   7.920711   9.290156   8.628552
    37  H    4.794615   9.951686   8.312709   9.385401   8.568523
    38  H    4.410668   9.992582   8.529192   8.488681   9.792834
    39  H    4.414270   9.235734   7.981682   7.596787   9.135725
    40  H    5.516968  10.853838   9.555246   9.219449  10.840755
    41  H    4.337013  11.246083  10.048198   9.625486  10.773937
    42  H    4.328844  11.863299  10.478367  10.331005  11.324628
    43  H    2.192605   8.327302   6.870027   6.965477   7.615943
    44  H    3.200075  11.992063  10.739913  10.583493  10.922419
    45  H    2.170554  11.066330   9.845285   9.920887   9.551665
    46  O    4.054025   9.145003   8.021903   8.633674   7.037638
    47  H    4.386194   9.614125   8.611351   9.087453   7.442101
    48  H    4.855575   9.450090   8.315833   9.090823   7.277857
    49  Ca   2.437765   7.836133   6.490282   7.018890   6.193631
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.874148   0.000000
    28  H    2.817468   4.217299   0.000000
    29  H    4.938989   4.247800   2.557085   0.000000
    30  H    8.016007   5.982553   7.488211   7.247005   0.000000
    31  H    9.023091   7.004104   8.918852   8.874769   1.774342
    32  H    9.561225   7.054179   9.041309   8.491936   1.776151
    33  H    7.244348   4.795783   7.516984   7.531891   2.535424
    34  H    8.901697   6.058959   9.049280   8.725545   3.097734
    35  H    5.696968   2.600516   5.351680   4.863825   3.566087
    36  H    9.885021   6.458945   9.419266   8.341027   4.091664
    37  H    9.595832   5.933519   8.742933   7.114842   5.561661
    38  H    9.757187   8.163785   7.384505   5.621366   6.567977
    39  H    8.804103   7.828566   6.203273   4.568739   7.200111
    40  H   10.549058   9.451272   7.955540   6.302977   8.078316
    41  H   10.381241   9.153160   7.700186   5.582561   9.272286
    42  H   11.186407   9.432672   8.664340   6.457720   8.792545
    43  H    7.696844   5.698308   5.520120   3.430779   5.871302
    44  H   10.762569   8.803334   8.394437   5.880658   9.892746
    45  H    9.618031   7.175733   7.719288   5.209825   9.389347
    46  O    7.706908   4.392728   7.064986   5.412493   8.231189
    47  H    7.967607   4.960683   7.306527   5.632382   9.145460
    48  H    8.129766   4.622900   7.748124   6.250051   8.312754
    49  Ca   6.729438   3.557236   5.534505   3.673816   6.363695
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770109   0.000000
    33  H    2.498612   3.098491   0.000000
    34  H    2.499995   2.555469   1.756102   0.000000
    35  H    4.716526   4.502097   2.847371   3.941693   0.000000
    36  H    4.332235   3.072730   3.830447   2.727255   4.217247
    37  H    6.399940   5.077400   5.390800   4.894148   4.248509
    38  H    8.231673   7.119441   8.364422   8.811215   6.684129
    39  H    8.949362   8.100082   8.812291   9.564190   6.840963
    40  H    9.744453   8.733092   9.950416  10.495705   8.217333
    41  H   11.002267   9.924965  10.683191  11.257947   8.440874
    42  H   10.430193   9.148539  10.316726  10.629205   8.310768
    43  H    7.590417   6.617732   6.931776   7.574530   4.631588
    44  H   11.526547  10.280716  10.793668  11.153045   8.337079
    45  H   10.901977   9.748133   9.693364  10.039817   7.095324
    46  O    9.343461   8.580744   7.401230   7.777397   5.010322
    47  H   10.289857   9.540749   8.319598   8.741114   5.870064
    48  H    9.266237   8.522471   7.260313   7.488352   5.145015
    49  Ca   7.738022   6.942790   6.107100   6.700066   3.408524
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.552957   0.000000
    38  H    7.588857   6.705168   0.000000
    39  H    8.642163   7.654558   1.783579   0.000000
    40  H    9.354629   8.417032   1.767861   1.768403   0.000000
    41  H    9.848590   8.308694   3.093209   2.536672   2.490189
    42  H    8.946180   7.450145   2.533525   3.092944   2.491533
    43  H    6.427094   5.134484   2.686926   2.723251   4.011041
    44  H    9.321606   7.222058   4.747022   4.728523   4.998659
    45  H    8.238731   5.876689   5.968974   5.958543   6.762094
    46  O    6.551230   4.532029   8.167646   8.200850   9.475452
    47  H    7.518227   5.432706   8.684891   8.597238   9.875718
    48  H    6.268955   4.365754   8.817044   8.970796  10.209476
    49  Ca   5.584340   3.811334   5.988810   6.006674   7.355963
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760737   0.000000
    43  H    3.827168   3.797218   0.000000
    44  H    2.870694   2.899721   4.217534   0.000000
    45  H    4.938604   4.947675   4.250045   2.552067   0.000000
    46  O    8.345263   8.308135   5.629530   6.653227   4.257527
    47  H    8.528725   8.611259   6.152192   6.674285   4.181386
    48  H    9.181867   9.028646   6.329061   7.452159   5.052865
    49  Ca   6.597247   6.576092   3.379343   5.591390   3.835729
                   46         47         48         49
    46  O    0.000000
    47  H    0.978901   0.000000
    48  H    0.979202   1.589538   0.000000
    49  Ca   2.387696   3.083461   3.043577   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.231098   -3.420640   -1.703471
      2          6           0        3.755278   -3.715898   -0.254554
      3          6           0        2.411293   -3.116357    0.050862
      4          6           0        2.035609   -2.019764    0.811009
      5          7           0        1.212099   -3.595915   -0.493559
      6          6           0        0.177180   -2.809082   -0.070409
      7          7           0        0.638898   -1.824963    0.729590
      8          6           0        3.404988    3.469873   -2.587718
      9          6           0        3.749955    3.201654   -1.097955
     10          6           0        2.541137    2.908426   -0.252236
     11          6           0        1.963432    1.713593    0.145524
     12          7           0        1.707650    3.899125    0.284155
     13          6           0        0.683449    3.306747    0.969888
     14          7           0        0.800264    1.963478    0.910168
     15          6           0       -4.029301   -0.026167   -3.539147
     16          6           0       -4.998757   -0.065233   -2.339285
     17          6           0       -4.291468   -0.061719   -1.010009
     18          6           0       -2.950764   -0.004446   -0.665173
     19          7           0       -4.968467   -0.118854    0.217617
     20          6           0       -4.059511   -0.094774    1.237919
     21          7           0       -2.806485   -0.024253    0.743078
     22          1           0        5.219674   -3.862289   -1.868029
     23          1           0        4.306697   -2.341781   -1.883490
     24          1           0        3.550728   -3.845970   -2.452305
     25          1           0        4.483051   -3.312556    0.458066
     26          1           0        3.729003   -4.801664   -0.089353
     27          1           0        2.674839   -1.388060    1.409004
     28          1           0        1.128683   -4.405457   -1.099048
     29          1           0       -0.852889   -2.975671   -0.345544
     30          1           0        2.903261    2.605960   -3.039205
     31          1           0        4.322654    3.664558   -3.153147
     32          1           0        2.751104    4.343314   -2.702805
     33          1           0        4.432157    2.346416   -1.033342
     34          1           0        4.293930    4.062089   -0.685128
     35          1           0        2.304387    0.714289   -0.076115
     36          1           0        1.846903    4.898765    0.180867
     37          1           0       -0.092788    3.860031    1.475557
     38          1           0       -3.415716    0.883184   -3.530022
     39          1           0       -3.365272   -0.899598   -3.547296
     40          1           0       -4.595615   -0.032688   -4.475722
     41          1           0       -5.632247   -0.961315   -2.410755
     42          1           0       -5.677087    0.798738   -2.390804
     43          1           0       -2.105496    0.061896   -1.332665
     44          1           0       -5.976089   -0.167978    0.326629
     45          1           0       -4.335085   -0.126213    2.280704
     46          8           0       -0.474876    0.153146    4.054762
     47          1           0       -0.928605   -0.443075    4.684760
     48          1           0        0.081097    0.778554    4.563285
     49         20           0       -0.554084    0.081687    1.669450
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1827721      0.1322091      0.1083752
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1879.0352798617 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47897.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001571   -0.000368    0.000433 Ang=   0.19 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11911283     A.U. after    9 cycles
            NFock=  9  Conv=0.56D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47897.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010531    0.000065914    0.000149467
      3        6          -0.000097608    0.000051075   -0.000103010
      4        6           0.000092844    0.000099290    0.000076019
      5        7           0.000008167   -0.000051962    0.000029209
      6        6           0.000037840    0.000044366   -0.000142000
      7        7           0.000017878   -0.000191121    0.000042291
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000052044    0.000114421   -0.000058372
     10        6          -0.000165342   -0.000136313    0.000002290
     11        6          -0.000005109   -0.000107241   -0.000197995
     12        7           0.000178786    0.000025112    0.000146725
     13        6           0.000073273   -0.000074486    0.000031127
     14        7          -0.000125499    0.000139427   -0.000081650
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000174440    0.000005627    0.000109210
     17        6           0.000488814   -0.000219578   -0.000507428
     18        6          -0.000390717    0.000116024   -0.000167489
     19        7           0.000071569    0.000089780    0.000491109
     20        6          -0.000366577    0.000117104   -0.000211116
     21        7           0.000054237    0.000039484    0.000336895
     22        1          -0.000011555    0.000000212   -0.000003539
     23        1           0.000001018   -0.000009240    0.000004062
     24        1           0.000004591    0.000005203   -0.000011896
     25        1           0.000004115   -0.000030177   -0.000000544
     26        1           0.000029233   -0.000013224    0.000026484
     27        1           0.000007915   -0.000048935   -0.000048749
     28        1          -0.000019019   -0.000014832   -0.000043492
     29        1          -0.000004968    0.000007993    0.000003580
     30        1          -0.000011613   -0.000009629   -0.000015032
     31        1          -0.000006740   -0.000000179    0.000004505
     32        1          -0.000022905   -0.000006626   -0.000013698
     33        1           0.000005917    0.000020458    0.000020043
     34        1           0.000039014   -0.000000707    0.000012184
     35        1           0.000011903    0.000042989    0.000000774
     36        1          -0.000091740   -0.000033251   -0.000066210
     37        1           0.000029742   -0.000007452    0.000027547
     38        1           0.000007373    0.000003479   -0.000001181
     39        1           0.000006794   -0.000000099    0.000006382
     40        1           0.000017743   -0.000001334   -0.000009268
     41        1           0.000028129    0.000008535    0.000003467
     42        1           0.000015864    0.000012130    0.000002887
     43        1           0.000033855   -0.000014735    0.000013244
     44        1          -0.000020322   -0.000000331   -0.000065120
     45        1           0.000049077   -0.000010436    0.000030437
     46        8          -0.000173777    0.000031197   -0.000649562
     47        1          -0.000152272   -0.000143152    0.000326216
     48        1           0.000184705    0.000124519   -0.000013478
     49       20           0.000352161   -0.000043312    0.000484307
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000649562 RMS     0.000137183

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000359311 RMS     0.000066689
 Search for a local minimum.
 Step number  27 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21   22   23   24
                                                     25   26   27
 DE= -1.65D-05 DEPred=-1.13D-05 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 7.75D-02 DXNew= 3.6199D+00 2.3262D-01
 Trust test= 1.47D+00 RLast= 7.75D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  0  1  0
     Eigenvalues ---    0.00104   0.00140   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00435   0.00525   0.00772   0.00997   0.01411
     Eigenvalues ---    0.01497   0.01553   0.01835   0.01849   0.01883
     Eigenvalues ---    0.01900   0.01926   0.01987   0.02121   0.02241
     Eigenvalues ---    0.02271   0.02293   0.02342   0.02694   0.02862
     Eigenvalues ---    0.03037   0.03455   0.03875   0.04000   0.04005
     Eigenvalues ---    0.04097   0.04212   0.04563   0.04767   0.05328
     Eigenvalues ---    0.05329   0.05337   0.05342   0.05352   0.05400
     Eigenvalues ---    0.05543   0.05546   0.05564   0.07031   0.08545
     Eigenvalues ---    0.08883   0.09192   0.09424   0.09476   0.09526
     Eigenvalues ---    0.10313   0.11697   0.11746   0.12496   0.12898
     Eigenvalues ---    0.12936   0.12991   0.15249   0.15808   0.15986
     Eigenvalues ---    0.15993   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16005   0.16006
     Eigenvalues ---    0.16011   0.16013   0.16018   0.16047   0.16097
     Eigenvalues ---    0.16377   0.17357   0.19032   0.20500   0.20788
     Eigenvalues ---    0.22055   0.22117   0.22771   0.22984   0.23315
     Eigenvalues ---    0.23467   0.23704   0.24061   0.24611   0.24967
     Eigenvalues ---    0.26109   0.27435   0.27460   0.28123   0.31930
     Eigenvalues ---    0.32040   0.32429   0.33715   0.33719   0.33784
     Eigenvalues ---    0.33798   0.33874   0.33911   0.34021   0.34023
     Eigenvalues ---    0.34095   0.34101   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36135   0.36245
     Eigenvalues ---    0.36324   0.36360   0.36410   0.39306   0.39539
     Eigenvalues ---    0.40336   0.42632   0.43013   0.43076   0.45318
     Eigenvalues ---    0.45440   0.45577   0.45613   0.45673   0.48046
     Eigenvalues ---    0.49125   0.49732   0.50443   0.52340   0.53382
     Eigenvalues ---    0.54351   0.54962   0.561631000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-3.28004157D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59056    0.02448   -0.63569   -0.22291    0.24356
 Iteration  1 RMS(Cart)=  0.00983073 RMS(Int)=  0.00004855
 Iteration  2 RMS(Cart)=  0.00006433 RMS(Int)=  0.00000929
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000929
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00003  -0.00001   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00001  -0.00001   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00008  -0.00001   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00002   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00008   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00003   0.00002   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93544  -0.00003   0.00011  -0.00010   0.00000   2.93544
    R2        2.06959   0.00001  -0.00001   0.00000   0.00000   2.06959
    R3        2.07187  -0.00001  -0.00003   0.00002  -0.00002   2.07185
    R4        2.07402  -0.00001  -0.00004   0.00002  -0.00003   2.07400
    R5        2.84027   0.00004   0.00000   0.00007   0.00007   2.84034
    R6        2.07023  -0.00001  -0.00002   0.00000  -0.00002   2.07022
    R7        2.07601   0.00001   0.00000   0.00002   0.00002   2.07602
    R8        2.61949   0.00000   0.00019  -0.00007   0.00013   2.61962
    R9        2.64861   0.00004  -0.00035   0.00010  -0.00025   2.64836
   R10        2.66939  -0.00004  -0.00021   0.00001  -0.00020   2.66918
   R11        2.03991  -0.00001  -0.00004  -0.00002  -0.00006   2.03985
   R12        2.58362   0.00004   0.00015   0.00004   0.00018   2.58381
   R13        1.91687  -0.00002   0.00002  -0.00002   0.00000   1.91687
   R14        2.55055  -0.00011   0.00014  -0.00004   0.00010   2.55065
   R15        2.03923  -0.00001   0.00001   0.00002   0.00003   2.03926
   R16        4.60638   0.00000   0.00198   0.00059   0.00257   4.60895
   R17        2.93385   0.00006   0.00007   0.00012   0.00019   2.93404
   R18        2.07174   0.00000   0.00000   0.00000  -0.00001   2.07173
   R19        2.06985   0.00001   0.00002   0.00000   0.00003   2.06988
   R20        2.07329  -0.00002   0.00001  -0.00004  -0.00002   2.07326
   R21        2.84243   0.00004  -0.00004   0.00005   0.00000   2.84243
   R22        2.07096  -0.00001  -0.00003   0.00000  -0.00003   2.07093
   R23        2.07585  -0.00003   0.00003  -0.00006  -0.00002   2.07583
   R24        2.61820   0.00004   0.00025  -0.00007   0.00018   2.61838
   R25        2.64825   0.00002  -0.00063   0.00015  -0.00048   2.64776
   R26        2.67253  -0.00005   0.00002   0.00006   0.00008   2.67261
   R27        2.03879  -0.00004  -0.00004  -0.00001  -0.00005   2.03874
   R28        2.58425   0.00000   0.00018   0.00000   0.00018   2.58443
   R29        1.91725  -0.00003   0.00000  -0.00002  -0.00002   1.91723
   R30        2.55049  -0.00011  -0.00017  -0.00008  -0.00025   2.55024
   R31        2.03913   0.00000  -0.00002   0.00001  -0.00001   2.03911
   R32        4.61028  -0.00004   0.00271   0.00006   0.00277   4.61304
   R33        2.91596  -0.00003   0.00021  -0.00010   0.00012   2.91609
   R34        2.07310   0.00000  -0.00005  -0.00001  -0.00007   2.07303
   R35        2.07344   0.00000  -0.00001   0.00002   0.00001   2.07344
   R36        2.06830   0.00001  -0.00001   0.00000   0.00001   2.06831
   R37        2.84543  -0.00002  -0.00005   0.00001  -0.00004   2.84539
   R38        2.07817   0.00001   0.00004   0.00001   0.00005   2.07821
   R39        2.07804   0.00002  -0.00008   0.00003  -0.00005   2.07799
   R40        2.61826   0.00026  -0.00003   0.00022   0.00018   2.61844
   R41        2.65145  -0.00035   0.00020  -0.00033  -0.00013   2.65132
   R42        2.67540  -0.00027  -0.00003  -0.00024  -0.00028   2.67512
   R43        2.03918  -0.00001  -0.00006  -0.00001  -0.00007   2.03911
   R44        2.58264   0.00019  -0.00015   0.00019   0.00004   2.58268
   R45        1.91749   0.00000  -0.00001   0.00001   0.00001   1.91750
   R46        2.54932  -0.00011   0.00010  -0.00002   0.00008   2.54940
   R47        2.03909  -0.00003   0.00002  -0.00001   0.00000   2.03909
   R48        4.60671  -0.00021   0.00406  -0.00082   0.00323   4.60993
   R49        1.84985  -0.00014   0.00013  -0.00002   0.00012   1.84997
   R50        1.85042  -0.00004  -0.00023   0.00003  -0.00020   1.85023
   R51        4.51209   0.00036  -0.00754   0.00069  -0.00685   4.50524
    A1        1.91771  -0.00001  -0.00030   0.00010  -0.00021   1.91750
    A2        1.94047   0.00001   0.00010   0.00000   0.00010   1.94057
    A3        1.95289  -0.00001  -0.00004   0.00001  -0.00003   1.95287
    A4        1.88589   0.00000   0.00009  -0.00003   0.00006   1.88595
    A5        1.87630   0.00001   0.00004  -0.00001   0.00003   1.87632
    A6        1.88815   0.00000   0.00013  -0.00008   0.00006   1.88822
    A7        1.96885   0.00004   0.00037   0.00014   0.00051   1.96936
    A8        1.91057  -0.00002  -0.00009   0.00001  -0.00007   1.91050
    A9        1.91288  -0.00001  -0.00017  -0.00004  -0.00020   1.91268
   A10        1.89124   0.00000  -0.00034   0.00008  -0.00026   1.89098
   A11        1.92016  -0.00003   0.00005  -0.00012  -0.00006   1.92009
   A12        1.85662   0.00001   0.00016  -0.00009   0.00007   1.85669
   A13        2.30412   0.00012  -0.00079   0.00030  -0.00047   2.30365
   A14        2.15275  -0.00008   0.00070  -0.00015   0.00054   2.15330
   A15        1.82533  -0.00004   0.00009  -0.00013  -0.00004   1.82529
   A16        1.92353   0.00000  -0.00004   0.00006   0.00001   1.92355
   A17        2.22212   0.00001   0.00015  -0.00002   0.00014   2.22226
   A18        2.13737  -0.00001  -0.00014  -0.00003  -0.00017   2.13720
   A19        1.90766   0.00001   0.00001   0.00013   0.00014   1.90780
   A20        2.18375  -0.00001   0.00015  -0.00012   0.00003   2.18378
   A21        2.19174   0.00001  -0.00015  -0.00001  -0.00016   2.19157
   A22        1.92211  -0.00003  -0.00007  -0.00015  -0.00021   1.92189
   A23        2.15892   0.00002  -0.00021   0.00011  -0.00010   2.15882
   A24        2.20214   0.00001   0.00027   0.00004   0.00031   2.20245
   A25        1.84612   0.00006   0.00002   0.00008   0.00010   1.84623
   A26        2.17676  -0.00004   0.00324   0.00097   0.00424   2.18100
   A27        2.25420  -0.00003  -0.00325  -0.00098  -0.00424   2.24996
   A28        1.93984  -0.00002   0.00016  -0.00012   0.00005   1.93989
   A29        1.91761   0.00000  -0.00003   0.00006   0.00003   1.91764
   A30        1.95048  -0.00002  -0.00016  -0.00003  -0.00019   1.95029
   A31        1.88693   0.00001  -0.00005   0.00005   0.00000   1.88692
   A32        1.88745   0.00002   0.00008   0.00002   0.00011   1.88756
   A33        1.87934   0.00001  -0.00001   0.00004   0.00001   1.87936
   A34        1.97647  -0.00006  -0.00023  -0.00020  -0.00044   1.97603
   A35        1.90680  -0.00002   0.00017  -0.00010   0.00008   1.90687
   A36        1.91275   0.00003  -0.00029   0.00011  -0.00018   1.91257
   A37        1.89125   0.00004  -0.00011   0.00023   0.00012   1.89136
   A38        1.91704   0.00001   0.00052  -0.00009   0.00043   1.91747
   A39        1.85548   0.00000  -0.00005   0.00008   0.00003   1.85551
   A40        2.29780   0.00018  -0.00104   0.00048  -0.00054   2.29726
   A41        2.15961  -0.00013   0.00086  -0.00035   0.00050   2.16010
   A42        1.82531  -0.00006   0.00016  -0.00015   0.00001   1.82532
   A43        1.92387  -0.00001  -0.00020   0.00004  -0.00016   1.92372
   A44        2.22437  -0.00001  -0.00012  -0.00007  -0.00019   2.22418
   A45        2.13489   0.00002   0.00031   0.00002   0.00034   2.13524
   A46        1.90831   0.00003   0.00001   0.00017   0.00018   1.90848
   A47        2.18455  -0.00003   0.00028  -0.00013   0.00015   2.18470
   A48        2.19032   0.00000  -0.00029  -0.00004  -0.00032   2.19000
   A49        1.92209  -0.00003  -0.00001  -0.00016  -0.00016   1.92193
   A50        2.15512   0.00003  -0.00002   0.00009   0.00007   2.15520
   A51        2.20597   0.00001   0.00003   0.00006   0.00009   2.20605
   A52        1.84519   0.00007   0.00003   0.00010   0.00013   1.84532
   A53        2.08124  -0.00004  -0.00152  -0.00093  -0.00244   2.07880
   A54        2.35444  -0.00003   0.00131   0.00075   0.00203   2.35647
   A55        1.94541   0.00000  -0.00003  -0.00003  -0.00006   1.94535
   A56        1.94534   0.00001  -0.00017   0.00013  -0.00005   1.94529
   A57        1.91788  -0.00003  -0.00003  -0.00006  -0.00010   1.91779
   A58        1.89803   0.00000   0.00011   0.00000   0.00012   1.89815
   A59        1.87701   0.00001   0.00016   0.00007   0.00023   1.87724
   A60        1.87763   0.00001  -0.00003  -0.00011  -0.00014   1.87749
   A61        1.97282   0.00001  -0.00014   0.00015  -0.00001   1.97282
   A62        1.90923   0.00000  -0.00028   0.00008  -0.00020   1.90903
   A63        1.90841  -0.00001   0.00010  -0.00011  -0.00001   1.90840
   A64        1.90695   0.00001  -0.00015   0.00017   0.00003   1.90698
   A65        1.90634   0.00000   0.00044  -0.00021   0.00024   1.90658
   A66        1.85647  -0.00001   0.00004  -0.00010  -0.00006   1.85642
   A67        2.31088  -0.00023  -0.00004  -0.00029  -0.00034   2.31054
   A68        2.14798   0.00020   0.00008   0.00020   0.00029   2.14827
   A69        1.82432   0.00004  -0.00004   0.00009   0.00005   1.82437
   A70        1.92367  -0.00005   0.00001  -0.00007  -0.00005   1.92362
   A71        2.22253  -0.00001   0.00022  -0.00004   0.00018   2.22271
   A72        2.13687   0.00006  -0.00024   0.00013  -0.00011   2.13676
   A73        1.90877  -0.00003   0.00001  -0.00005  -0.00004   1.90872
   A74        2.18354   0.00008  -0.00038   0.00029  -0.00010   2.18344
   A75        2.19088  -0.00005   0.00038  -0.00024   0.00014   2.19101
   A76        1.92285  -0.00002   0.00000  -0.00003  -0.00003   1.92282
   A77        2.15448  -0.00004   0.00017  -0.00017   0.00000   2.15449
   A78        2.20585   0.00006  -0.00018   0.00021   0.00003   2.20588
   A79        1.84516   0.00007   0.00002   0.00006   0.00007   1.84524
   A80        2.06184   0.00016   0.00222   0.00096   0.00315   2.06499
   A81        2.37616  -0.00022  -0.00226  -0.00104  -0.00329   2.37286
   A82        1.89437   0.00015  -0.00068   0.00021  -0.00049   1.89388
   A83        2.22601  -0.00024  -0.00179  -0.00086  -0.00267   2.22334
   A84        2.16127   0.00009   0.00220   0.00050   0.00268   2.16396
   A85        1.78405   0.00003   0.00019  -0.00002   0.00018   1.78423
   A86        1.84594   0.00004  -0.00024  -0.00068  -0.00095   1.84499
   A87        1.97399  -0.00003  -0.00224  -0.00259  -0.00485   1.96914
   A88        2.01327  -0.00005   0.00087   0.00003   0.00094   2.01421
   A89        1.84358  -0.00002   0.00011   0.00094   0.00109   1.84467
   A90        1.99498   0.00002   0.00099   0.00194   0.00298   1.99797
    D1        3.12363   0.00001  -0.00081   0.00024  -0.00057   3.12306
    D2        1.01641  -0.00001  -0.00057   0.00004  -0.00053   1.01589
    D3       -1.01367   0.00000  -0.00061   0.00016  -0.00045  -1.01412
    D4        1.03671   0.00001  -0.00079   0.00021  -0.00057   1.03615
    D5       -1.07050  -0.00001  -0.00054   0.00001  -0.00052  -1.07102
    D6       -3.10059   0.00000  -0.00059   0.00014  -0.00045  -3.10104
    D7       -1.07671   0.00001  -0.00100   0.00030  -0.00070  -1.07741
    D8        3.09926   0.00000  -0.00075   0.00010  -0.00065   3.09861
    D9        1.06917   0.00000  -0.00079   0.00023  -0.00058   1.06860
   D10       -1.84386   0.00004   0.00097  -0.00131  -0.00034  -1.84421
   D11        1.24255   0.00003   0.00097  -0.00048   0.00049   1.24304
   D12        0.27436   0.00004   0.00086  -0.00115  -0.00029   0.27407
   D13       -2.92241   0.00003   0.00086  -0.00031   0.00054  -2.92187
   D14        2.29750   0.00004   0.00089  -0.00128  -0.00039   2.29711
   D15       -0.89927   0.00003   0.00088  -0.00044   0.00044  -0.89883
   D16        3.08817  -0.00007   0.00086   0.00007   0.00094   3.08911
   D17       -0.07270  -0.00003  -0.00030   0.00018  -0.00012  -0.07282
   D18       -0.00580  -0.00006   0.00085  -0.00065   0.00020  -0.00560
   D19        3.11652  -0.00002  -0.00032  -0.00053  -0.00085   3.11567
   D20       -3.09722   0.00004  -0.00054   0.00012  -0.00043  -3.09765
   D21        0.05363   0.00003  -0.00077  -0.00008  -0.00085   0.05278
   D22        0.00202   0.00004  -0.00058   0.00077   0.00019   0.00221
   D23       -3.13031   0.00003  -0.00081   0.00057  -0.00024  -3.13055
   D24        0.00745   0.00005  -0.00081   0.00029  -0.00052   0.00693
   D25       -3.02488   0.00008  -0.00078  -0.00028  -0.00106  -3.02594
   D26       -3.11597   0.00002   0.00028   0.00018   0.00047  -3.11550
   D27        0.13488   0.00005   0.00032  -0.00039  -0.00007   0.13481
   D28        0.00264  -0.00001   0.00009  -0.00063  -0.00054   0.00211
   D29       -3.13269  -0.00003   0.00034  -0.00031   0.00003  -3.13266
   D30        3.13492   0.00000   0.00032  -0.00043  -0.00011   3.13482
   D31       -0.00041  -0.00002   0.00057  -0.00011   0.00046   0.00005
   D32       -0.00607  -0.00002   0.00043   0.00021   0.00064  -0.00543
   D33        3.01968  -0.00006   0.00096   0.00098   0.00195   3.02163
   D34        3.12907   0.00000   0.00017  -0.00012   0.00006   3.12913
   D35       -0.12837  -0.00004   0.00071   0.00066   0.00137  -0.12700
   D36        0.82496  -0.00007  -0.00513   0.00320  -0.00193   0.82303
   D37        2.93834  -0.00009  -0.00411   0.00294  -0.00119   2.93715
   D38       -1.14871  -0.00005  -0.00447   0.00320  -0.00127  -1.14998
   D39       -2.18089  -0.00003  -0.00545   0.00238  -0.00307  -2.18396
   D40       -0.06750  -0.00006  -0.00444   0.00212  -0.00234  -0.06984
   D41        2.12863  -0.00002  -0.00480   0.00238  -0.00241   2.12621
   D42       -1.04217   0.00000  -0.00079   0.00050  -0.00029  -1.04246
   D43        1.06745   0.00000  -0.00096   0.00058  -0.00038   1.06706
   D44        3.09393   0.00001  -0.00108   0.00068  -0.00041   3.09352
   D45       -3.12990   0.00000  -0.00081   0.00048  -0.00034  -3.13024
   D46       -1.02029   0.00000  -0.00098   0.00056  -0.00043  -1.02072
   D47        1.00620   0.00001  -0.00110   0.00066  -0.00045   1.00575
   D48        1.06824   0.00000  -0.00068   0.00041  -0.00025   1.06799
   D49       -3.10533   0.00000  -0.00084   0.00049  -0.00034  -3.10567
   D50       -1.07885   0.00001  -0.00097   0.00059  -0.00036  -1.07921
   D51        1.67225  -0.00005  -0.00267  -0.00091  -0.00358   1.66868
   D52       -1.43139  -0.00002  -0.00202   0.00003  -0.00199  -1.43338
   D53       -0.44613  -0.00002  -0.00266  -0.00081  -0.00347  -0.44960
   D54        2.73340   0.00002  -0.00201   0.00013  -0.00188   2.73152
   D55       -2.46622  -0.00005  -0.00282  -0.00099  -0.00381  -2.47002
   D56        0.71332  -0.00002  -0.00217  -0.00004  -0.00222   0.71110
   D57       -3.10927   0.00004   0.00096   0.00114   0.00210  -3.10717
   D58        0.02245   0.00001   0.00077   0.00047   0.00123   0.02369
   D59       -0.00028   0.00001   0.00042   0.00033   0.00075   0.00047
   D60        3.13144  -0.00002   0.00022  -0.00034  -0.00012   3.13132
   D61        3.11335  -0.00001  -0.00098  -0.00059  -0.00157   3.11178
   D62       -0.03172  -0.00006   0.00035  -0.00165  -0.00131  -0.03303
   D63        0.00105   0.00001  -0.00045   0.00013  -0.00033   0.00072
   D64        3.13916  -0.00004   0.00087  -0.00094  -0.00007   3.13909
   D65       -0.00058  -0.00003  -0.00023  -0.00066  -0.00090  -0.00148
   D66        3.07857  -0.00004  -0.00265  -0.00174  -0.00438   3.07419
   D67       -3.13290   0.00001  -0.00004  -0.00003  -0.00008  -3.13298
   D68       -0.05375   0.00000  -0.00246  -0.00111  -0.00356  -0.05731
   D69       -0.00148  -0.00002   0.00033  -0.00056  -0.00023  -0.00171
   D70        3.14095   0.00001  -0.00144   0.00047  -0.00097   3.13999
   D71       -3.13958   0.00002  -0.00100   0.00051  -0.00049  -3.14007
   D72        0.00285   0.00006  -0.00277   0.00154  -0.00123   0.00162
   D73        0.00125   0.00003  -0.00006   0.00074   0.00068   0.00192
   D74       -3.06340   0.00005   0.00306   0.00217   0.00525  -3.05816
   D75       -3.14122  -0.00001   0.00177  -0.00033   0.00144  -3.13978
   D76        0.07732   0.00001   0.00490   0.00110   0.00601   0.08333
   D77       -0.01976  -0.00007   0.00295  -0.00128   0.00167  -0.01810
   D78       -2.01324  -0.00012   0.00274  -0.00047   0.00226  -2.01098
   D79        2.04878  -0.00010   0.00056  -0.00380  -0.00322   2.04555
   D80        3.03693  -0.00009  -0.00044  -0.00281  -0.00325   3.03367
   D81        1.04345  -0.00013  -0.00065  -0.00200  -0.00266   1.04079
   D82       -1.17772  -0.00011  -0.00283  -0.00533  -0.00814  -1.18586
   D83       -1.06470   0.00000  -0.00022   0.00044   0.00021  -1.06449
   D84        3.08951  -0.00002   0.00027   0.00006   0.00032   3.08983
   D85        1.06290   0.00000   0.00032   0.00020   0.00050   1.06341
   D86        1.05959   0.00001  -0.00023   0.00051   0.00029   1.05988
   D87       -1.06939  -0.00001   0.00027   0.00013   0.00041  -1.06898
   D88       -3.09599   0.00001   0.00032   0.00026   0.00059  -3.09540
   D89        3.13940   0.00001  -0.00038   0.00041   0.00002   3.13942
   D90        1.01042  -0.00001   0.00011   0.00003   0.00014   1.01056
   D91       -1.01618   0.00001   0.00016   0.00017   0.00032  -1.01586
   D92        0.02537   0.00000  -0.00751  -0.00306  -0.01057   0.01480
   D93       -3.11996  -0.00001  -0.00536  -0.00487  -0.01023  -3.13019
   D94        2.15562   0.00002  -0.00807  -0.00273  -0.01080   2.14482
   D95       -0.98971   0.00000  -0.00592  -0.00454  -0.01046  -1.00017
   D96       -2.10340   0.00001  -0.00785  -0.00287  -0.01072  -2.11412
   D97        1.03446  -0.00001  -0.00570  -0.00468  -0.01039   1.02407
   D98        3.13713   0.00001   0.00152   0.00059   0.00212   3.13925
   D99        0.01122  -0.00001   0.00164  -0.00075   0.00089   0.01212
   D100      -0.00122   0.00003  -0.00034   0.00216   0.00183   0.00061
   D101      -3.12713   0.00000  -0.00023   0.00082   0.00060  -3.12653
   D102      -3.13790   0.00000  -0.00151  -0.00004  -0.00155  -3.13945
   D103       0.00125   0.00000  -0.00189   0.00056  -0.00133  -0.00007
   D104       0.00084  -0.00001   0.00014  -0.00143  -0.00130  -0.00046
   D105       3.13999  -0.00001  -0.00025  -0.00082  -0.00107   3.13892
   D106       0.00117  -0.00003   0.00042  -0.00211  -0.00170  -0.00054
   D107      -3.13402  -0.00001   0.00397   0.00014   0.00414  -3.12988
   D108       3.12798  -0.00001   0.00032  -0.00085  -0.00054   3.12744
   D109      -0.00720   0.00002   0.00387   0.00141   0.00530  -0.00190
   D110      -0.00014  -0.00001   0.00013   0.00015   0.00028   0.00014
   D111       3.13879   0.00001  -0.00025   0.00086   0.00062   3.13941
   D112      -3.13928  -0.00001   0.00051  -0.00046   0.00005  -3.13923
   D113      -0.00035   0.00001   0.00014   0.00025   0.00039   0.00004
   D114      -0.00061   0.00002  -0.00033   0.00117   0.00085   0.00024
   D115       3.13283  -0.00001  -0.00485  -0.00169  -0.00651   3.12632
   D116      -3.13944   0.00001   0.00006   0.00044   0.00049  -3.13895
   D117      -0.00600  -0.00002  -0.00446  -0.00242  -0.00686  -0.01286
   D118      -1.01078  -0.00001   0.00260   0.00330   0.00589  -1.00489
   D119       0.94668   0.00003   0.00310   0.00287   0.00598   0.95267
   D120       3.08922  -0.00002   0.00500   0.00585   0.01085   3.10007
   D121       2.13971   0.00003   0.00753   0.00643   0.01395   2.15366
   D122      -2.18601   0.00007   0.00804   0.00599   0.01404  -2.17197
   D123      -0.04348   0.00002   0.00993   0.00898   0.01891  -0.02457
   D124      -1.23476   0.00013   0.01703   0.01169   0.02873  -1.20603
   D125       3.11123   0.00012   0.01780   0.01238   0.03016   3.14138
   D126       0.87906   0.00018   0.01571   0.01023   0.02595   0.90501
   D127       1.84037   0.00010   0.01075   0.00848   0.01925   1.85962
   D128      -0.09683   0.00008   0.01152   0.00917   0.02067  -0.07616
   D129      -2.32899   0.00015   0.00943   0.00702   0.01647  -2.31253
         Item               Value     Threshold  Converged?
 Maximum Force            0.000359     0.000450     YES
 RMS     Force            0.000067     0.000300     YES
 Maximum Displacement     0.055174     0.001800     NO 
 RMS     Displacement     0.009845     0.001200     NO 
 Predicted change in Energy=-1.020434D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.282512   -3.171238    1.616763
      3          6           0       -2.025385   -2.725837    0.923661
      4          6           0       -1.794762   -1.774213   -0.057611
      5          7           0       -0.753268   -3.220920    1.240952
      6          6           0        0.183909   -2.581914    0.477502
      7          7           0       -0.412290   -1.681143   -0.331805
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.751762    3.779013    1.386064
     10          6           0       -1.797225    3.279513    0.336384
     11          6           0       -1.389672    1.999355   -0.002651
     12          7           0       -1.070003    4.119071   -0.517710
     13          6           0       -0.269085    3.359794   -1.325430
     14          7           0       -0.432137    2.050427   -1.042230
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.877367   -0.000010    1.064526
     17          6           0        4.873666   -0.111782   -0.052289
     18          6           0        3.493131    0.002949   -0.082359
     19          7           0        5.233935   -0.376122   -1.382249
     20          6           0        4.108933   -0.414734   -2.157318
     21          7           0        3.015068   -0.187382   -1.401141
     22          1           0       -4.323750   -2.984292    3.527099
     23          1           0       -3.365662   -1.552291    3.106083
     24          1           0       -2.564546   -3.021983    3.702668
     25          1           0       -4.140850   -2.810995    1.039157
     26          1           0       -3.345229   -4.268027    1.613527
     27          1           0       -2.530002   -1.180556   -0.579327
     28          1           0       -0.562963   -3.945753    1.924568
     29          1           0        1.241382   -2.790871    0.528625
     30          1           0       -1.494473    3.371618    3.145033
     31          1           0       -2.789982    4.550531    3.428098
     32          1           0       -1.340711    5.031947    2.533012
     33          1           0       -3.471262    2.982140    1.605804
     34          1           0       -3.335371    4.620934    0.989543
     35          1           0       -1.715265    1.069464    0.436914
     36          1           0       -1.132215    5.131581   -0.534181
     37          1           0        0.388488    3.776195   -2.072801
     38          1           0        4.676269    1.228552    2.432489
     39          1           0        4.539829   -0.525559    2.725439
     40          1           0        5.999523    0.348536    3.207302
     41          1           0        6.462281   -0.929590    1.121007
     42          1           0        6.592193    0.802082    0.830332
     43          1           0        2.835913    0.218359    0.745898
     44          1           0        6.183133   -0.514354   -1.713187
     45          1           0        4.125109   -0.600473   -3.220131
     46          8           0       -0.031923   -0.277532   -4.077246
     47          1           0        0.212511   -1.003733   -4.686551
     48          1           0       -0.651813    0.321931   -4.540943
     49         20           0        0.613488   -0.022475   -1.796417
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553368   0.000000
     3  C    2.546434   1.503044   0.000000
     4  C    3.620571   2.639812   1.386243   0.000000
     5  N    3.258339   2.557494   1.401450   2.205434   0.000000
     6  C    4.414428   3.696119   2.258485   2.203149   1.367292
     7  N    4.623779   3.775642   2.295573   1.412470   2.227273
     8  C    6.995964   7.560645   7.158365   6.592658   7.680957
     9  C    6.675553   6.974303   6.561593   5.817075   7.281078
    10  C    6.720092   6.742228   6.038310   5.069062   6.645580
    11  C    5.920645   5.739371   4.856915   3.795647   5.403965
    12  N    8.003976   7.912002   7.059962   5.955481   7.554382
    13  C    8.072785   7.771205   6.721451   5.503915   7.080011
    14  N    6.910087   6.516185   5.405170   4.177809   5.753533
    15  C    9.117364   9.218599   7.994291   7.728676   7.031258
    16  C    9.840445   9.709018   8.360829   7.954153   7.373650
    17  C    9.187516   8.869568   7.441953   6.872527   6.557561
    18  C    8.018725   7.672797   6.237977   5.578595   5.493304
    19  N    9.965375   9.451805   7.970954   7.287791   7.128861
    20  C    9.408557   8.745025   7.243168   6.411752   6.562311
    21  N    8.188354   7.594120   6.103657   5.239997   5.512111
    22  H    1.095178   2.183692   3.482408   4.550848   4.246269
    23  H    1.096373   2.201358   2.817182   3.539200   3.617684
    24  H    1.097511   2.211052   2.846274   4.035987   3.062735
    25  H    2.178799   1.095512   2.120326   2.789614   3.418255
    26  H    2.182680   1.098585   2.143887   3.378722   2.820196
    27  H    4.030336   3.058087   2.213934   1.079442   3.260872
    28  H    3.311910   2.844392   2.151439   3.187782   1.014362
    29  H    5.282493   4.668441   3.291208   3.255063   2.161245
    30  H    6.309734   6.952816   6.511168   6.068498   6.901918
    31  H    7.231689   7.946650   7.733197   7.289925   8.326300
    32  H    7.965770   8.479525   7.952483   7.296663   8.374027
    33  H    5.819631   6.156282   5.927637   5.310414   6.782224
    34  H    7.562656   7.817554   7.462938   6.660924   8.259851
    35  H    4.854846   4.672458   3.838933   2.887451   4.469823
    36  H    8.867188   8.842349   8.041273   6.953853   8.547454
    37  H    9.056114   8.680780   7.555262   6.295601   7.825867
    38  H    8.967353   9.130485   7.926281   7.555888   7.120214
    39  H    8.210855   8.331734   7.154695   7.030756   6.122544
    40  H    9.851462  10.053597   8.891903   8.713013   7.887189
    41  H   10.184686  10.011581   8.677899   8.383393   7.571574
    42  H   10.792332  10.673122   9.312227   8.818545   8.385043
    43  H    7.234293   7.048610   5.686133   5.104813   4.995592
    44  H   10.909700  10.380079   8.900753   8.244694   8.010375
    45  H   10.011084   9.212884   7.714711   6.813521   7.111018
    46  O    8.247669   7.166700   5.914149   4.637361   6.121038
    47  H    8.711777   7.526289   6.280788   5.103907   6.401870
    48  H    8.619888   7.552493   6.406051   5.079411   6.781770
    49  Ca   6.827468   6.061627   4.655173   3.448434   4.617757
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349748   0.000000
     8  C    7.484891   6.822889   0.000000
     9  C    7.064350   6.183649   1.552628   0.000000
    10  C    6.188791   5.193519   2.552352   1.504150   0.000000
    11  C    4.867723   3.822262   3.552264   2.636475   1.385586
    12  N    6.889553   5.840345   3.364273   2.562871   1.401137
    13  C    6.225726   5.139927   4.481833   3.700220   2.259045
    14  N    4.914029   3.798646   4.612006   3.776941   2.296670
    15  C    6.119643   6.580187   8.270198   8.775024   7.920825
    16  C    6.279036   6.658509   9.119612   9.425830   8.377639
    17  C    5.326918   5.521083   8.609554   8.680685   7.493513
    18  C    4.236261   4.260364   7.490859   7.444032   6.236913
    19  N    5.816094   5.889514   9.522885   9.418071   8.108920
    20  C    5.200457   5.037633   9.102552   8.787048   7.399238
    21  N    4.156747   3.888648   7.858884   7.533733   6.180333
    22  H    5.457192   5.647022   7.589898   7.266187   7.469890
    23  H    4.535308   4.534102   5.923840   5.635436   5.785980
    24  H    4.260207   4.765189   7.317914   7.187159   7.185368
    25  H    4.367090   4.130165   7.511417   6.743746   6.563593
    26  H    4.072879   4.367884   8.644087   8.072099   7.809787
    27  H    3.232028   2.190105   6.327218   5.339406   4.611692
    28  H    2.124118   3.200372   8.324205   8.046915   7.500014
    29  H    1.079132   2.169439   8.032103   7.735876   6.791145
    30  H    6.736262   6.228155   1.096313   2.200164   2.826421
    31  H    8.271748   7.656635   1.095333   2.183255   3.487083
    32  H    8.032463   7.357630   1.097125   2.208257   2.846858
    33  H    6.752188   5.904054   2.175752   1.095889   2.121853
    34  H    8.032966   7.071531   2.181870   1.098481   2.142877
    35  H    4.115954   3.139190   3.884196   3.052354   2.213852
    36  H    7.890101   6.853646   3.485867   2.853018   2.151807
    37  H    6.853572   5.784017   5.375803   4.671715   3.290624
    38  H    6.206684   6.480825   7.358006   7.923100   7.106774
    39  H    5.315623   5.933430   8.110745   8.572664   7.768167
    40  H    7.061212   7.599752   8.937877   9.574450   8.810340
    41  H    6.523973   7.066486  10.064048  10.350835   9.303313
    42  H    7.255481   7.521951   9.472030   9.822446   8.761506
    43  H    3.866095   3.914125   6.601107   6.656590   5.568154
    44  H    6.713018   6.838803  10.464462  10.386083   9.070849
    45  H    5.756011   5.486189   9.811398   9.364203   7.923203
    46  O    5.109059   4.017851   8.373775   7.328085   5.937086
    47  H    5.399899   4.451188   9.318697   8.278781   6.900370
    48  H    5.857947   4.667604   8.336019   7.175696   5.817868
    49  Ca   3.450503   2.438952   6.722866   5.992028   4.611237
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204692   0.000000
    13  C    2.203691   1.367619   0.000000
    14  N    1.414286   2.227393   1.349530   0.000000
    15  C    7.257871   7.944173   7.337194   6.873958   0.000000
    16  C    7.612239   8.230203   7.401286   6.960787   1.543128
    17  C    6.609748   7.310536   6.334083   5.814351   2.542971
    18  C    5.275770   6.160696   5.193063   4.530038   3.069336
    19  N    7.170659   7.790624   6.651580   6.173178   3.873638
    20  C    6.380053   7.075668   5.840046   5.285996   4.777549
    21  N    5.112663   6.001149   4.834651   4.125509   4.452912
    22  H    6.775300   8.798017   8.957386   7.834016  10.151489
    23  H    5.116928   7.110996   7.304497   6.228454   8.810881
    24  H    6.350083   8.428517   8.442629   7.265711   8.556122
    25  H    5.638600   7.738200   7.659012   6.459113   9.962408
    26  H    6.761384   8.947750   8.734059   7.447282   9.738156
    27  H    3.427060   5.497402   5.126713   3.880021   8.448979
    28  H    6.304120   8.441753   8.001242   6.691276   7.185600
    29  H    5.490989   7.361020   6.599220   5.357837   5.380082
    30  H    3.435404   3.762253   4.635381   4.517441   7.432128
    31  H    4.498822   4.325955   5.510790   5.638598   9.137361
    32  H    3.953302   3.195862   4.339591   4.743134   8.107015
    33  H    2.808204   3.401172   4.357602   4.137204   9.145730
    34  H    3.412165   2.766870   4.043722   4.377714   9.707981
    35  H    1.078854   3.260026   3.231548   2.190108   7.266852
    36  H    3.187420   1.014553   2.123746   3.200271   8.531999
    37  H    3.256460   2.159413   1.079053   2.171124   7.480509
    38  H    6.581769   7.076611   6.566633   6.232573   1.097002
    39  H    6.998331   7.972504   7.391289   6.749184   1.097218
    40  H    8.223698   8.835771   8.301132   7.894379   1.094502
    41  H    8.455442   9.214645   8.348362   7.816208   2.171845
    42  H    8.114030   8.457475   7.633238   7.376047   2.171291
    43  H    4.646272   5.662900   4.878527   4.151389   2.928076
    44  H    8.160395   8.689406   7.535947   7.126717   4.330915
    45  H    6.893772   7.521061   6.211485   5.704298   5.828692
    46  O    4.861072   5.751349   4.567152   3.845892   8.389138
    47  H    5.790030   6.728089   5.528963   4.798389   8.804027
    48  H    4.894312   5.547933   4.440115   3.908574   9.122916
    49  Ca   3.364230   4.649907   3.527110   2.441117   6.267426
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505717   0.000000
    18  C    2.645739   1.385621   0.000000
    19  N    2.557767   1.403019   2.205405   0.000000
    20  C    3.698599   2.260032   2.204343   1.366694   0.000000
    21  N    3.782509   2.297717   1.415612   2.226960   1.349086
    22  H   10.910224  10.278900   9.113474  11.056834  10.489298
    23  H    9.592243   8.940744   7.721915   9.771467   9.212329
    24  H    9.346551   8.825869   7.757067   9.678495   9.255944
    25  H   10.405141   9.473041   8.213022   9.983907   9.166157
    26  H   10.177114   9.359463   8.238958   9.885527   9.199547
    27  H    8.647531   7.498957   6.158392   7.846688   6.866731
    28  H    7.601737   6.940045   6.005988   7.568443   7.138382
    29  H    5.437688   4.550656   3.639932   5.042116   4.591641
    30  H    8.369015   7.931591   6.829361   8.933829   8.593576
    31  H   10.070592   9.621941   8.513595  10.573296  10.170828
    32  H    8.920632   8.471139   7.449631   9.370296   9.020207
    33  H    9.827668   9.053146   7.760686   9.797288   9.119167
    34  H   10.306954   9.532697   8.312833  10.199460   9.522518
    35  H    7.693227   6.711831   5.341768   7.327377   6.546310
    36  H    8.833081   7.987220   6.921043   8.460608   7.801655
    37  H    7.364125   6.270220   5.276178   6.418486   5.604707
    38  H    2.196207   2.830121   3.037496   4.175907   4.908013
    39  H    2.196325   2.828150   3.042799   4.168599   4.902986
    40  H    2.174373   3.479135   4.150097   4.709059   5.738995
    41  H    1.099743   2.137553   3.336701   2.842789   4.068260
    42  H    1.099624   2.137171   3.328033   2.851060   4.071028
    43  H    3.065885   2.213263   1.079049   3.260817   3.232654
    44  H    2.841431   2.152987   3.187996   1.014695   2.123555
    45  H    4.667896   3.291562   3.257166   2.158157   1.079042
    46  O    7.838019   6.347642   5.335147   5.916248   4.566359
    47  H    8.134675   6.633123   5.742339   6.043757   4.682525
    48  H    8.611337   7.132114   6.096006   6.716149   5.374853
    49  Ca   5.991154   4.604246   3.351266   4.652433   3.535853
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.271920   0.000000
    23  H    7.930433   1.773644   0.000000
    24  H    8.075637   1.768345   1.776991   0.000000
    25  H    8.002847   2.500667   2.541148   3.102183   0.000000
    26  H    8.135924   2.503445   3.098929   2.554721   1.756660
    27  H    5.692941   4.830500   3.797204   4.661279   2.805825
    28  H    6.163441   4.199528   3.870370   2.832194   3.856541
    29  H    3.694336   6.324472   5.422382   4.961154   5.406428
    30  H    7.325990   6.967666   5.267612   6.506469   7.047178
    31  H    8.914481   7.689981   6.138366   7.580843   7.856459
    32  H    7.854410   8.610854   6.912382   8.229924   8.460739
    33  H    7.820490   6.325853   4.777348   6.424054   5.859168
    34  H    8.316451   8.078091   6.526053   8.146742   7.475615
    35  H    5.228208   5.725939   4.089238   5.303430   4.615639
    36  H    6.800216   9.620149   7.931831   9.299627   8.637811
    37  H    4.802082   9.963345   8.325097   9.396365   8.578476
    38  H    4.411483   9.997328   8.535777   8.491749   9.798005
    39  H    4.412247   9.233149   7.980968   7.593368   9.133506
    40  H    5.516515  10.852649   9.556678   9.216782  10.840233
    41  H    4.335364  11.240531  10.045733   9.619080  10.769066
    42  H    4.330627  11.864526  10.482413  10.330520  11.326788
    43  H    2.192373   8.321828   6.867693   6.957532   7.611715
    44  H    3.200144  11.998158  10.746263  10.589692  10.928613
    45  H    2.170613  11.072079   9.850817   9.926749   9.557930
    46  O    4.056330   9.141793   8.021161   8.629788   7.034152
    47  H    4.394846   9.589803   8.592402   9.064456   7.416312
    48  H    4.854253   9.460843   8.327947   9.099310   7.288767
    49  Ca   2.439472   7.841460   6.496805   7.024021   6.198391
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.873717   0.000000
    28  H    2.818087   4.217233   0.000000
    29  H    4.939231   4.247825   2.556965   0.000000
    30  H    8.008431   5.972056   7.476708   7.232341   0.000000
    31  H    9.020417   6.998028   8.911064   8.863127   1.774346
    32  H    9.557879   7.049557   9.031843   8.478281   1.776205
    33  H    7.251266   4.794664   7.520340   7.529740   2.535471
    34  H    8.910840   6.063601   9.052549   8.723186   3.097715
    35  H    5.703509   2.599833   5.356615   4.863369   3.561260
    36  H    9.892558   6.465208   9.421650   8.338391   4.094547
    37  H    9.604122   5.942847   8.747154   7.114858   5.561925
    38  H    9.758458   8.173444   7.381123   5.619512   6.571036
    39  H    8.798667   7.831539   6.194965   4.564797   7.195613
    40  H   10.544058   9.456717   7.946858   6.298499   8.081020
    41  H   10.371836   9.155069   7.687458   5.574323   9.268603
    42  H   11.183548   9.440997   8.656531   6.452248   8.795142
    43  H    7.686804   5.701424   5.502858   3.412506   5.869509
    44  H   10.767858   8.811821   8.397474   5.884655   9.881737
    45  H    9.623989   7.183373   7.722490   5.212188   9.374035
    46  O    7.699801   4.392185   7.054050   5.399280   8.222935
    47  H    7.937513   4.941855   7.277619   5.608075   9.131878
    48  H    8.136321   4.634595   7.747507   6.242936   8.311733
    49  Ca   6.732300   3.564265   5.533704   3.669344   6.354628
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770120   0.000000
    33  H    2.498949   3.098495   0.000000
    34  H    2.499791   2.555367   1.756101   0.000000
    35  H    4.713812   4.498354   2.847483   3.942471   0.000000
    36  H    4.334220   3.075885   3.830244   2.726975   4.217080
    37  H    6.400168   5.077455   5.390763   4.894758   4.248628
    38  H    8.232356   7.118986   8.375007   8.819112   6.697712
    39  H    8.943519   8.093432   8.816752   9.566530   6.848916
    40  H    9.744789   8.733157   9.959741  10.502957   8.228776
    41  H   10.998125   9.920704  10.686999  11.261421   8.446092
    42  H   10.431896   9.149964  10.326042  10.637928   8.321065
    43  H    7.590296   6.618806   6.939624   7.584641   4.640375
    44  H   11.515323  10.266445  10.791132  11.147998   8.337632
    45  H   10.888079   9.731289   9.686570  10.032109   7.090320
    46  O    9.340624   8.578985   7.399430   7.783321   5.002567
    47  H   10.281650   9.537505   8.309699   8.743134   5.853576
    48  H    9.271378   8.526410   7.266947   7.501280   5.144784
    49  Ca   7.732499   6.936139   6.106390   6.701963   3.406345
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.552834   0.000000
    38  H    7.600872   6.721100   0.000000
    39  H    8.648725   7.665626   1.783632   0.000000
    40  H    9.366852   8.432796   1.767983   1.768317   0.000000
    41  H    9.856664   8.320805   3.093122   2.536389   2.490056
    42  H    8.959517   7.467227   2.533683   3.092937   2.491375
    43  H    6.443943   5.156855   2.692952   2.715755   4.010472
    44  H    9.315630   7.219145   4.742889   4.733073   4.998951
    45  H    8.228623   5.868043   5.966677   5.960487   6.762097
    46  O    6.559150   4.541723   8.173862   8.199936   9.478130
    47  H    7.529445   5.450722   8.694191   8.596041   9.880843
    48  H    6.278349   4.371029   8.822652   8.970602  10.211576
    49  Ca   5.586145   3.815352   5.996241   6.009694   7.360994
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760697   0.000000
    43  H    3.822177   3.802302   0.000000
    44  H    2.878021   2.893064   4.217565   0.000000
    45  H    4.941273   4.945696   4.249930   2.552207   0.000000
    46  O    8.343962   8.314373   5.633215   6.653704   4.256742
    47  H    8.531873   8.625387   6.155262   6.687953   4.197788
    48  H    9.177926   9.030878   6.334481   7.443928   5.041265
    49  Ca   6.598682   6.582144   3.385342   5.591943   3.833084
                   46         47         48         49
    46  O    0.000000
    47  H    0.978963   0.000000
    48  H    0.979099   1.589227   0.000000
    49  Ca   2.384070   3.078396   3.041715   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.227936   -3.431328   -1.701102
      2          6           0        3.753272   -3.720640   -0.250604
      3          6           0        2.411219   -3.116950    0.055324
      4          6           0        2.040058   -2.017194    0.813248
      5          7           0        1.209611   -3.595064   -0.484682
      6          6           0        0.177525   -2.804360   -0.061511
      7          7           0        0.643704   -1.819381    0.734926
      8          6           0        3.398594    3.456863   -2.600286
      9          6           0        3.747910    3.200593   -1.109327
     10          6           0        2.541415    2.911779   -0.258784
     11          6           0        1.964930    1.718569    0.145897
     12          7           0        1.708508    3.904549    0.274000
     13          6           0        0.685362    3.315264    0.964143
     14          7           0        0.802380    1.971890    0.910430
     15          6           0       -4.035211   -0.044009   -3.537623
     16          6           0       -5.002734   -0.080816   -2.336046
     17          6           0       -4.293470   -0.067466   -1.007908
     18          6           0       -2.951766   -0.013661   -0.666029
     19          7           0       -4.968523   -0.108967    0.221337
     20          6           0       -4.057505   -0.081117    1.239730
     21          7           0       -2.804984   -0.022692    0.741923
     22          1           0        5.215423   -3.875612   -1.865103
     23          1           0        4.305521   -2.353280   -1.885022
     24          1           0        3.545869   -3.857976   -2.447618
     25          1           0        4.483019   -3.316764    0.459679
     26          1           0        3.724642   -4.805830   -0.081987
     27          1           0        2.682051   -1.385696    1.408439
     28          1           0        1.122690   -4.406022   -1.087775
     29          1           0       -0.853575   -2.969384   -0.333773
     30          1           0        2.897490    2.588579   -3.043996
     31          1           0        4.314415    3.649177   -3.169533
     32          1           0        2.742678    4.328127   -2.720095
     33          1           0        4.431704    2.347026   -1.039887
     34          1           0        4.291517    4.065131   -0.704698
     35          1           0        2.306095    0.718446   -0.071552
     36          1           0        1.847010    4.903746    0.165647
     37          1           0       -0.089803    3.870784    1.468990
     38          1           0       -3.425269    0.867786   -3.533995
     39          1           0       -3.367819   -0.914901   -3.542362
     40          1           0       -4.602995   -0.057718   -4.473234
     41          1           0       -5.632466   -0.979994   -2.402008
     42          1           0       -5.684876    0.779890   -2.391193
     43          1           0       -2.107332    0.042242   -1.335471
     44          1           0       -5.976237   -0.150948    0.332495
     45          1           0       -4.331288   -0.101709    2.283259
     46          8           0       -0.468320    0.154924    4.052855
     47          1           0       -0.903552   -0.457771    4.680188
     48          1           0        0.075505    0.788660    4.563999
     49         20           0       -0.552197    0.088956    1.671175
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1826182      0.1321894      0.1083359
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1878.8074163071 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12411 LenP2D=   47889.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001395   -0.000479   -0.000009 Ang=   0.17 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11912777     A.U. after    9 cycles
            NFock=  9  Conv=0.51D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12411 LenP2D=   47889.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000037397    0.000042167    0.000156617
      3        6          -0.000155375    0.000133486   -0.000171979
      4        6           0.000100742    0.000071588   -0.000011256
      5        7           0.000119202   -0.000067866    0.000123903
      6        6          -0.000103067   -0.000050051   -0.000128988
      7        7           0.000205520   -0.000085246    0.000008065
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000033076    0.000169955   -0.000043851
     10        6          -0.000221536   -0.000325836    0.000054961
     11        6           0.000090253    0.000016906   -0.000151090
     12        7           0.000270588    0.000167371    0.000037239
     13        6           0.000037417   -0.000033930    0.000068551
     14        7          -0.000128092   -0.000145479   -0.000135069
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000151035    0.000034123    0.000135177
     17        6           0.000400228   -0.000040098   -0.000464312
     18        6          -0.000360704   -0.000106940   -0.000113406
     19        7           0.000067225   -0.000014447    0.000511781
     20        6          -0.000350077    0.000052232   -0.000203819
     21        7          -0.000100031    0.000291973    0.000158755
     22        1          -0.000010123    0.000006417    0.000007259
     23        1           0.000000069   -0.000006493    0.000000493
     24        1           0.000012229    0.000007175   -0.000005517
     25        1          -0.000004810   -0.000034437   -0.000000821
     26        1           0.000024216   -0.000011367    0.000015800
     27        1           0.000001254   -0.000026473   -0.000036893
     28        1          -0.000027745   -0.000016580   -0.000033008
     29        1          -0.000006450    0.000017041   -0.000003402
     30        1          -0.000005483   -0.000014179   -0.000018148
     31        1          -0.000003870   -0.000005017   -0.000001264
     32        1          -0.000015396   -0.000007362   -0.000007239
     33        1           0.000002994    0.000014239    0.000023616
     34        1           0.000045251   -0.000008693   -0.000010539
     35        1           0.000021638    0.000015097   -0.000003860
     36        1          -0.000117731   -0.000023641   -0.000061510
     37        1           0.000052385   -0.000002404    0.000057019
     38        1          -0.000000448    0.000008021    0.000004030
     39        1          -0.000003827    0.000002568    0.000014760
     40        1           0.000011963   -0.000000627   -0.000007261
     41        1           0.000024948    0.000012233   -0.000015539
     42        1           0.000015418    0.000026298   -0.000002083
     43        1           0.000031986   -0.000030523    0.000025164
     44        1          -0.000031958   -0.000026806   -0.000074600
     45        1           0.000048923   -0.000008892    0.000024067
     46        8          -0.000281470   -0.000244592   -0.000927050
     47        1          -0.000096190   -0.000084843    0.000299716
     48        1           0.000158124    0.000265412   -0.000035605
     49       20           0.000392439    0.000087243    0.000986838
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000986838 RMS     0.000167649

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000700512 RMS     0.000079615
 Search for a local minimum.
 Step number  28 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28
 DE= -1.49D-05 DEPred=-1.02D-05 R= 1.46D+00
 TightC=F SS=  1.41D+00  RLast= 7.58D-02 DXNew= 3.6199D+00 2.2726D-01
 Trust test= 1.46D+00 RLast= 7.58D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00090   0.00140   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00382   0.00439   0.00769   0.00901   0.01412
     Eigenvalues ---    0.01470   0.01560   0.01838   0.01850   0.01875
     Eigenvalues ---    0.01892   0.01908   0.01988   0.02113   0.02247
     Eigenvalues ---    0.02277   0.02297   0.02487   0.02701   0.02818
     Eigenvalues ---    0.03031   0.03473   0.03842   0.04000   0.04005
     Eigenvalues ---    0.04100   0.04198   0.04557   0.04765   0.05327
     Eigenvalues ---    0.05328   0.05332   0.05342   0.05350   0.05401
     Eigenvalues ---    0.05544   0.05547   0.05565   0.07009   0.08536
     Eigenvalues ---    0.08840   0.09368   0.09432   0.09478   0.09584
     Eigenvalues ---    0.10399   0.11621   0.11700   0.12586   0.12902
     Eigenvalues ---    0.12935   0.12989   0.15328   0.15926   0.15966
     Eigenvalues ---    0.15993   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16005   0.16007
     Eigenvalues ---    0.16011   0.16014   0.16019   0.16054   0.16112
     Eigenvalues ---    0.16371   0.18741   0.19359   0.20347   0.20727
     Eigenvalues ---    0.22094   0.22671   0.22888   0.23120   0.23257
     Eigenvalues ---    0.23463   0.23676   0.24074   0.24536   0.24952
     Eigenvalues ---    0.26857   0.27402   0.27524   0.28362   0.31936
     Eigenvalues ---    0.32046   0.32415   0.33718   0.33722   0.33781
     Eigenvalues ---    0.33799   0.33876   0.33910   0.34021   0.34026
     Eigenvalues ---    0.34096   0.34100   0.34113   0.34210   0.34237
     Eigenvalues ---    0.34320   0.34546   0.35724   0.36134   0.36242
     Eigenvalues ---    0.36324   0.36359   0.36410   0.39318   0.39818
     Eigenvalues ---    0.40361   0.42603   0.43001   0.43127   0.45307
     Eigenvalues ---    0.45435   0.45576   0.45598   0.45738   0.47293
     Eigenvalues ---    0.49131   0.49652   0.49854   0.52594   0.53283
     Eigenvalues ---    0.54378   0.54829   0.561141000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-4.18797729D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49098    0.24782   -1.29452    0.25764    0.29808
 Iteration  1 RMS(Cart)=  0.01161062 RMS(Int)=  0.00007474
 Iteration  2 RMS(Cart)=  0.00009176 RMS(Int)=  0.00000961
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000961
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00005   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00004  -0.00001   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00001   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00001   0.00000   0.00000   9.87676
   Y15        0.52829   0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00006   0.00000   0.00000   0.00000   4.60240
    R1        2.93544  -0.00004  -0.00007   0.00001  -0.00006   2.93538
    R2        2.06959   0.00001   0.00002  -0.00002   0.00000   2.06959
    R3        2.07185  -0.00001  -0.00004   0.00002  -0.00002   2.07183
    R4        2.07400   0.00000  -0.00004   0.00000  -0.00004   2.07396
    R5        2.84034   0.00002   0.00010  -0.00002   0.00009   2.84043
    R6        2.07022  -0.00001   0.00000  -0.00003  -0.00002   2.07019
    R7        2.07602   0.00001   0.00003   0.00001   0.00004   2.07606
    R8        2.61962  -0.00001   0.00031  -0.00012   0.00020   2.61982
    R9        2.64836   0.00010  -0.00034   0.00016  -0.00018   2.64817
   R10        2.66918  -0.00006  -0.00028  -0.00004  -0.00032   2.66887
   R11        2.03985   0.00000  -0.00006   0.00000  -0.00005   2.03980
   R12        2.58381  -0.00001   0.00020  -0.00002   0.00018   2.58398
   R13        1.91687  -0.00002   0.00001  -0.00002   0.00000   1.91686
   R14        2.55065  -0.00008   0.00008  -0.00002   0.00006   2.55072
   R15        2.03926  -0.00001   0.00001   0.00001   0.00002   2.03928
   R16        4.60895  -0.00014   0.00301  -0.00030   0.00272   4.61167
   R17        2.93404   0.00003   0.00030   0.00005   0.00036   2.93440
   R18        2.07173   0.00000  -0.00003   0.00003  -0.00002   2.07171
   R19        2.06988   0.00000   0.00003  -0.00002   0.00003   2.06991
   R20        2.07326  -0.00001  -0.00001  -0.00004  -0.00005   2.07321
   R21        2.84243   0.00004  -0.00004   0.00007   0.00003   2.84246
   R22        2.07093  -0.00001  -0.00004  -0.00002  -0.00006   2.07087
   R23        2.07583  -0.00003  -0.00003  -0.00004  -0.00007   2.07576
   R24        2.61838   0.00001   0.00045  -0.00018   0.00028   2.61866
   R25        2.64776   0.00014  -0.00067   0.00028  -0.00039   2.64737
   R26        2.67261  -0.00009  -0.00007   0.00003  -0.00003   2.67258
   R27        2.03874  -0.00002  -0.00005   0.00000  -0.00006   2.03868
   R28        2.58443  -0.00004   0.00018  -0.00005   0.00012   2.58455
   R29        1.91723  -0.00002  -0.00001  -0.00002  -0.00003   1.91720
   R30        2.55024  -0.00004  -0.00028  -0.00002  -0.00030   2.54995
   R31        2.03911  -0.00001  -0.00004   0.00002  -0.00003   2.03909
   R32        4.61304  -0.00021   0.00345  -0.00084   0.00262   4.61566
   R33        2.91609  -0.00006   0.00018  -0.00010   0.00009   2.91618
   R34        2.07303   0.00001  -0.00006   0.00000  -0.00007   2.07296
   R35        2.07344   0.00000  -0.00002   0.00003   0.00001   2.07345
   R36        2.06831   0.00000   0.00001   0.00000   0.00001   2.06832
   R37        2.84539  -0.00001  -0.00011   0.00003  -0.00008   2.84531
   R38        2.07821   0.00000   0.00007  -0.00002   0.00005   2.07826
   R39        2.07799   0.00003  -0.00004   0.00004   0.00000   2.07799
   R40        2.61844   0.00021   0.00033   0.00010   0.00043   2.61887
   R41        2.65132  -0.00031  -0.00044  -0.00018  -0.00062   2.65071
   R42        2.67512  -0.00022  -0.00052  -0.00016  -0.00068   2.67444
   R43        2.03911  -0.00001  -0.00009  -0.00001  -0.00010   2.03901
   R44        2.58268   0.00018   0.00025   0.00008   0.00033   2.58301
   R45        1.91750   0.00000   0.00000   0.00001   0.00001   1.91750
   R46        2.54940  -0.00011  -0.00001   0.00004   0.00003   2.54943
   R47        2.03909  -0.00002  -0.00001   0.00000  -0.00001   2.03908
   R48        4.60993  -0.00041   0.00325  -0.00141   0.00184   4.61178
   R49        1.84997  -0.00015   0.00001  -0.00001   0.00000   1.84997
   R50        1.85023   0.00008  -0.00023  -0.00006  -0.00029   1.84994
   R51        4.50524   0.00070  -0.00619   0.00182  -0.00437   4.50087
    A1        1.91750   0.00001  -0.00040   0.00016  -0.00024   1.91726
    A2        1.94057   0.00000   0.00013  -0.00001   0.00012   1.94069
    A3        1.95287  -0.00001  -0.00007  -0.00001  -0.00007   1.95279
    A4        1.88595  -0.00001   0.00010  -0.00006   0.00004   1.88599
    A5        1.87632   0.00000   0.00016  -0.00003   0.00013   1.87646
    A6        1.88822   0.00000   0.00010  -0.00006   0.00003   1.88825
    A7        1.96936  -0.00001   0.00069  -0.00023   0.00047   1.96983
    A8        1.91050  -0.00001  -0.00003   0.00005   0.00002   1.91052
    A9        1.91268   0.00002  -0.00040   0.00014  -0.00026   1.91242
   A10        1.89098   0.00002  -0.00018   0.00010  -0.00008   1.89089
   A11        1.92009  -0.00001  -0.00022  -0.00001  -0.00023   1.91986
   A12        1.85669   0.00000   0.00012  -0.00005   0.00007   1.85676
   A13        2.30365   0.00016  -0.00038   0.00029  -0.00008   2.30356
   A14        2.15330  -0.00016   0.00030  -0.00024   0.00005   2.15335
   A15        1.82529  -0.00001   0.00009  -0.00007   0.00002   1.82531
   A16        1.92355  -0.00001  -0.00006   0.00002  -0.00004   1.92350
   A17        2.22226   0.00002   0.00022   0.00001   0.00023   2.22249
   A18        2.13720   0.00000  -0.00019  -0.00003  -0.00022   2.13698
   A19        1.90780  -0.00004  -0.00005   0.00007   0.00003   1.90782
   A20        2.18378   0.00000   0.00012  -0.00011   0.00001   2.18379
   A21        2.19157   0.00004  -0.00008   0.00004  -0.00004   2.19153
   A22        1.92189   0.00001  -0.00002  -0.00013  -0.00015   1.92175
   A23        2.15882   0.00001  -0.00029   0.00014  -0.00015   2.15867
   A24        2.20245  -0.00002   0.00032  -0.00001   0.00030   2.20275
   A25        1.84623   0.00005   0.00005   0.00010   0.00015   1.84638
   A26        2.18100  -0.00018   0.00409   0.00065   0.00477   2.18576
   A27        2.24996   0.00012  -0.00417  -0.00070  -0.00487   2.24509
   A28        1.93989  -0.00003   0.00004  -0.00011  -0.00006   1.93982
   A29        1.91764   0.00000  -0.00009   0.00009  -0.00001   1.91763
   A30        1.95029  -0.00001  -0.00022  -0.00004  -0.00026   1.95003
   A31        1.88692   0.00001   0.00000   0.00003   0.00003   1.88696
   A32        1.88756   0.00002   0.00022   0.00001   0.00023   1.88779
   A33        1.87936   0.00001   0.00005   0.00004   0.00008   1.87944
   A34        1.97603  -0.00003  -0.00076  -0.00005  -0.00082   1.97521
   A35        1.90687  -0.00003   0.00017  -0.00011   0.00007   1.90694
   A36        1.91257   0.00003  -0.00030   0.00013  -0.00017   1.91240
   A37        1.89136   0.00003   0.00026   0.00014   0.00040   1.89176
   A38        1.91747  -0.00002   0.00058  -0.00015   0.00044   1.91791
   A39        1.85551   0.00001   0.00011   0.00004   0.00015   1.85566
   A40        2.29726   0.00024  -0.00033   0.00043   0.00011   2.29736
   A41        2.16010  -0.00021   0.00009  -0.00028  -0.00020   2.15990
   A42        1.82532  -0.00004   0.00016  -0.00014   0.00002   1.82534
   A43        1.92372   0.00001  -0.00026   0.00007  -0.00020   1.92352
   A44        2.22418   0.00000  -0.00019   0.00003  -0.00016   2.22402
   A45        2.13524  -0.00001   0.00044  -0.00010   0.00035   2.13558
   A46        1.90848  -0.00003  -0.00003   0.00012   0.00010   1.90858
   A47        2.18470  -0.00002   0.00024  -0.00018   0.00007   2.18476
   A48        2.19000   0.00005  -0.00023   0.00006  -0.00017   2.18983
   A49        1.92193   0.00001   0.00005  -0.00015  -0.00009   1.92184
   A50        2.15520   0.00000   0.00000   0.00005   0.00004   2.15524
   A51        2.20605  -0.00001  -0.00005   0.00010   0.00005   2.20610
   A52        1.84532   0.00005   0.00008   0.00010   0.00017   1.84549
   A53        2.07880   0.00003  -0.00100  -0.00109  -0.00207   2.07673
   A54        2.35647  -0.00008   0.00063   0.00092   0.00150   2.35798
   A55        1.94535   0.00000   0.00001  -0.00006  -0.00005   1.94530
   A56        1.94529   0.00003  -0.00006   0.00011   0.00004   1.94533
   A57        1.91779  -0.00003  -0.00025   0.00004  -0.00021   1.91757
   A58        1.89815  -0.00001   0.00019  -0.00004   0.00016   1.89831
   A59        1.87724   0.00000   0.00016   0.00007   0.00023   1.87748
   A60        1.87749   0.00000  -0.00005  -0.00012  -0.00017   1.87732
   A61        1.97282   0.00002  -0.00011   0.00007  -0.00005   1.97276
   A62        1.90903   0.00001  -0.00011  -0.00009  -0.00020   1.90884
   A63        1.90840  -0.00001  -0.00009   0.00009   0.00000   1.90840
   A64        1.90698   0.00000   0.00003   0.00002   0.00005   1.90702
   A65        1.90658  -0.00001   0.00040  -0.00004   0.00037   1.90694
   A66        1.85642  -0.00001  -0.00012  -0.00005  -0.00017   1.85624
   A67        2.31054  -0.00017  -0.00092  -0.00018  -0.00111   2.30943
   A68        2.14827   0.00014   0.00090   0.00010   0.00101   2.14928
   A69        1.82437   0.00003   0.00003   0.00008   0.00010   1.82448
   A70        1.92362  -0.00005  -0.00010  -0.00006  -0.00015   1.92347
   A71        2.22271  -0.00001   0.00007  -0.00003   0.00004   2.22275
   A72        2.13676   0.00007   0.00004   0.00007   0.00010   2.13686
   A73        1.90872  -0.00001   0.00007  -0.00004   0.00002   1.90875
   A74        2.18344   0.00009  -0.00005   0.00023   0.00019   2.18363
   A75        2.19101  -0.00007  -0.00002  -0.00019  -0.00021   2.19080
   A76        1.92282  -0.00004  -0.00023  -0.00003  -0.00025   1.92256
   A77        2.15449  -0.00003  -0.00002  -0.00011  -0.00013   2.15436
   A78        2.20588   0.00007   0.00025   0.00013   0.00038   2.20626
   A79        1.84524   0.00007   0.00024   0.00005   0.00028   1.84552
   A80        2.06499   0.00010   0.00298   0.00126   0.00421   2.06920
   A81        2.37286  -0.00018  -0.00327  -0.00133  -0.00460   2.36826
   A82        1.89388   0.00019  -0.00016   0.00026   0.00008   1.89396
   A83        2.22334  -0.00019  -0.00320  -0.00114  -0.00437   2.21897
   A84        2.16396   0.00000   0.00296   0.00073   0.00366   2.16762
   A85        1.78423   0.00005   0.00167   0.00023   0.00191   1.78614
   A86        1.84499   0.00005  -0.00001  -0.00056  -0.00058   1.84441
   A87        1.96914  -0.00002  -0.00350  -0.00241  -0.00593   1.96321
   A88        2.01421  -0.00006  -0.00058   0.00075   0.00018   2.01439
   A89        1.84467   0.00000  -0.00029   0.00087   0.00060   1.84527
   A90        1.99797  -0.00001   0.00234   0.00089   0.00328   2.00125
    D1        3.12306   0.00001  -0.00038   0.00030  -0.00007   3.12298
    D2        1.01589  -0.00001  -0.00058   0.00029  -0.00029   1.01560
    D3       -1.01412  -0.00001  -0.00047   0.00024  -0.00023  -1.01436
    D4        1.03615   0.00001  -0.00032   0.00028  -0.00004   1.03611
    D5       -1.07102  -0.00001  -0.00052   0.00027  -0.00025  -1.07128
    D6       -3.10104  -0.00001  -0.00042   0.00022  -0.00020  -3.10123
    D7       -1.07741   0.00002  -0.00049   0.00037  -0.00011  -1.07752
    D8        3.09861   0.00000  -0.00069   0.00036  -0.00033   3.09828
    D9        1.06860   0.00000  -0.00058   0.00031  -0.00027   1.06832
   D10       -1.84421   0.00004   0.00328   0.00025   0.00352  -1.84069
   D11        1.24304   0.00002   0.00345  -0.00039   0.00306   1.24610
   D12        0.27407   0.00004   0.00355   0.00023   0.00378   0.27785
   D13       -2.92187   0.00002   0.00372  -0.00040   0.00332  -2.91855
   D14        2.29711   0.00004   0.00347   0.00023   0.00369   2.30080
   D15       -0.89883   0.00002   0.00364  -0.00041   0.00323  -0.89560
   D16        3.08911  -0.00008   0.00031  -0.00006   0.00026   3.08936
   D17       -0.07282  -0.00002  -0.00126  -0.00008  -0.00135  -0.07416
   D18       -0.00560  -0.00006   0.00015   0.00049   0.00065  -0.00495
   D19        3.11567   0.00000  -0.00142   0.00047  -0.00095   3.11472
   D20       -3.09765   0.00003  -0.00028  -0.00008  -0.00037  -3.09802
   D21        0.05278   0.00003  -0.00018   0.00035   0.00016   0.05294
   D22        0.00221   0.00003  -0.00016  -0.00056  -0.00073   0.00148
   D23       -3.13055   0.00002  -0.00006  -0.00013  -0.00019  -3.13074
   D24        0.00693   0.00007  -0.00008  -0.00025  -0.00034   0.00659
   D25       -3.02594   0.00009   0.00037  -0.00068  -0.00032  -3.02626
   D26       -3.11550   0.00002   0.00139  -0.00023   0.00117  -3.11434
   D27        0.13481   0.00003   0.00185  -0.00066   0.00118   0.13599
   D28        0.00211   0.00002   0.00012   0.00043   0.00055   0.00266
   D29       -3.13266  -0.00003   0.00001   0.00016   0.00017  -3.13249
   D30        3.13482   0.00002   0.00002   0.00000   0.00001   3.13483
   D31        0.00005  -0.00003  -0.00009  -0.00027  -0.00036  -0.00031
   D32       -0.00543  -0.00005  -0.00002  -0.00011  -0.00013  -0.00556
   D33        3.02163  -0.00009   0.00020   0.00046   0.00068   3.02231
   D34        3.12913   0.00000   0.00009   0.00017   0.00025   3.12938
   D35       -0.12700  -0.00004   0.00031   0.00074   0.00107  -0.12594
   D36        0.82303  -0.00004  -0.00481   0.00058  -0.00422   0.81881
   D37        2.93715  -0.00007  -0.00468   0.00129  -0.00339   2.93376
   D38       -1.14998  -0.00006  -0.00397   0.00045  -0.00351  -1.15349
   D39       -2.18396  -0.00001  -0.00470  -0.00003  -0.00473  -2.18869
   D40       -0.06984  -0.00004  -0.00456   0.00067  -0.00390  -0.07374
   D41        2.12621  -0.00003  -0.00386  -0.00017  -0.00402   2.12219
   D42       -1.04246   0.00000  -0.00052   0.00034  -0.00019  -1.04265
   D43        1.06706   0.00000  -0.00057   0.00040  -0.00018   1.06689
   D44        3.09352   0.00001  -0.00051   0.00046  -0.00005   3.09347
   D45       -3.13024   0.00000  -0.00049   0.00032  -0.00018  -3.13042
   D46       -1.02072   0.00000  -0.00054   0.00038  -0.00017  -1.02088
   D47        1.00575   0.00001  -0.00049   0.00044  -0.00004   1.00570
   D48        1.06799  -0.00001  -0.00036   0.00024  -0.00011   1.06787
   D49       -3.10567   0.00000  -0.00041   0.00030  -0.00010  -3.10577
   D50       -1.07921   0.00001  -0.00035   0.00037   0.00002  -1.07919
   D51        1.66868  -0.00005  -0.00426  -0.00144  -0.00569   1.66298
   D52       -1.43338  -0.00002  -0.00108  -0.00163  -0.00271  -1.43609
   D53       -0.44960  -0.00002  -0.00416  -0.00136  -0.00553  -0.45513
   D54        2.73152   0.00001  -0.00099  -0.00155  -0.00254   2.72898
   D55       -2.47002  -0.00004  -0.00476  -0.00141  -0.00617  -2.47619
   D56        0.71110  -0.00001  -0.00159  -0.00160  -0.00318   0.70792
   D57       -3.10717   0.00000   0.00258   0.00040   0.00299  -3.10418
   D58        0.02369   0.00001   0.00205   0.00010   0.00215   0.02584
   D59        0.00047  -0.00003  -0.00014   0.00056   0.00042   0.00089
   D60        3.13132  -0.00002  -0.00068   0.00026  -0.00042   3.13091
   D61        3.11178   0.00001  -0.00250  -0.00005  -0.00256   3.10922
   D62       -0.03303  -0.00005  -0.00307  -0.00091  -0.00398  -0.03701
   D63        0.00072   0.00002  -0.00005  -0.00020  -0.00026   0.00046
   D64        3.13909  -0.00003  -0.00061  -0.00107  -0.00168   3.13742
   D65       -0.00148   0.00002   0.00028  -0.00071  -0.00043  -0.00191
   D66        3.07419   0.00000  -0.00360  -0.00160  -0.00519   3.06900
   D67       -3.13298   0.00002   0.00079  -0.00043   0.00036  -3.13262
   D68       -0.05731  -0.00001  -0.00309  -0.00132  -0.00440  -0.06171
   D69       -0.00171  -0.00001   0.00024  -0.00024   0.00000  -0.00171
   D70        3.13999   0.00001  -0.00136   0.00061  -0.00074   3.13925
   D71       -3.14007   0.00005   0.00080   0.00063   0.00142  -3.13865
   D72        0.00162   0.00007  -0.00080   0.00148   0.00068   0.00231
   D73        0.00192  -0.00001  -0.00031   0.00057   0.00026   0.00218
   D74       -3.05816   0.00001   0.00458   0.00179   0.00638  -3.05177
   D75       -3.13978  -0.00003   0.00134  -0.00032   0.00102  -3.13875
   D76        0.08333  -0.00001   0.00624   0.00091   0.00715   0.09048
   D77       -0.01810  -0.00007  -0.00245   0.00189  -0.00056  -0.01866
   D78       -2.01098  -0.00013  -0.00319   0.00208  -0.00112  -2.01210
   D79        2.04555  -0.00007  -0.00575  -0.00035  -0.00608   2.03947
   D80        3.03367  -0.00009  -0.00780   0.00060  -0.00720   3.02647
   D81        1.04079  -0.00015  -0.00854   0.00078  -0.00776   1.03303
   D82       -1.18586  -0.00009  -0.01110  -0.00164  -0.01272  -1.19858
   D83       -1.06449   0.00000   0.00003  -0.00005  -0.00003  -1.06452
   D84        3.08983  -0.00001   0.00015  -0.00006   0.00009   3.08992
   D85        1.06341  -0.00001   0.00041   0.00001   0.00041   1.06382
   D86        1.05988   0.00001   0.00024  -0.00007   0.00018   1.06006
   D87       -1.06898   0.00000   0.00036  -0.00008   0.00029  -1.06869
   D88       -3.09540   0.00000   0.00062  -0.00001   0.00061  -3.09479
   D89        3.13942   0.00001  -0.00002  -0.00012  -0.00015   3.13928
   D90        1.01056   0.00000   0.00010  -0.00013  -0.00003   1.01053
   D91       -1.01586   0.00000   0.00036  -0.00006   0.00029  -1.01558
   D92        0.01480   0.00000  -0.00847  -0.00339  -0.01186   0.00294
   D93       -3.13019   0.00001  -0.00718  -0.00261  -0.00980  -3.13999
   D94        2.14482   0.00001  -0.00867  -0.00344  -0.01211   2.13271
   D95       -1.00017   0.00002  -0.00738  -0.00267  -0.01005  -1.01022
   D96       -2.11412   0.00000  -0.00858  -0.00352  -0.01209  -2.12621
   D97        1.02407   0.00001  -0.00728  -0.00274  -0.01003   1.01405
   D98        3.13925  -0.00005   0.00113  -0.00101   0.00012   3.13937
   D99        0.01212  -0.00001   0.00108   0.00010   0.00118   0.01330
   D100       0.00061  -0.00006   0.00000  -0.00168  -0.00167  -0.00106
   D101      -3.12653  -0.00002  -0.00005  -0.00057  -0.00060  -3.12714
   D102      -3.13945   0.00005  -0.00097   0.00058  -0.00039  -3.13984
   D103      -0.00007   0.00002  -0.00179   0.00051  -0.00127  -0.00135
   D104      -0.00046   0.00005   0.00001   0.00117   0.00118   0.00073
   D105       3.13892   0.00002  -0.00080   0.00110   0.00030   3.13922
   D106      -0.00054   0.00005  -0.00001   0.00157   0.00155   0.00102
   D107      -3.12988   0.00004   0.00466   0.00312   0.00784  -3.12204
   D108       3.12744   0.00001   0.00004   0.00053   0.00055   3.12799
   D109      -0.00190   0.00000   0.00471   0.00208   0.00684   0.00493
   D110       0.00014  -0.00003  -0.00002  -0.00023  -0.00026  -0.00012
   D111       3.13941  -0.00002  -0.00026  -0.00008  -0.00033   3.13908
   D112      -3.13923   0.00000   0.00079  -0.00016   0.00063  -3.13860
   D113       0.00004   0.00001   0.00056  -0.00001   0.00055   0.00059
   D114       0.00024  -0.00001   0.00002  -0.00080  -0.00077  -0.00054
   D115       3.12632   0.00000  -0.00588  -0.00273  -0.00857   3.11775
   D116      -3.13895  -0.00002   0.00027  -0.00095  -0.00069  -3.13964
   D117      -0.01286   0.00000  -0.00563  -0.00289  -0.00849  -0.02135
   D118      -1.00489   0.00000   0.00239   0.00426   0.00664  -0.99825
   D119       0.95267   0.00007   0.00411   0.00456   0.00868   0.96135
   D120       3.10007   0.00000   0.00534   0.00718   0.01252   3.11259
   D121       2.15366  -0.00001   0.00885   0.00639   0.01522   2.16888
   D122      -2.17197   0.00005   0.01056   0.00669   0.01727  -2.15470
   D123      -0.02457  -0.00002   0.01180   0.00931   0.02110  -0.00347
   D124      -1.20603   0.00011   0.02061   0.01502   0.03565  -1.17039
   D125       3.14138   0.00006   0.02044   0.01537   0.03579  -3.10602
   D126       0.90501   0.00015   0.01966   0.01306   0.03272   0.93773
   D127       1.85962   0.00014   0.01233   0.01214   0.02450   1.88411
   D128      -0.07616   0.00010   0.01216   0.01250   0.02464  -0.05152
   D129      -2.31253   0.00019   0.01138   0.01019   0.02157  -2.29096
         Item               Value     Threshold  Converged?
 Maximum Force            0.000701     0.000450     NO 
 RMS     Force            0.000081     0.000300     YES
 Maximum Displacement     0.060895     0.001800     NO 
 RMS     Displacement     0.011628     0.001200     NO 
 Predicted change in Energy=-1.202138D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.283384   -3.170421    1.616444
      3          6           0       -2.028902   -2.721372    0.920804
      4          6           0       -1.802549   -1.766372   -0.058333
      5          7           0       -0.755216   -3.215426    1.232932
      6          6           0        0.178790   -2.573326    0.468024
      7          7           0       -0.421251   -1.671005   -0.336758
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.753504    3.793495    1.382132
     10          6           0       -1.800575    3.294158    0.330892
     11          6           0       -1.397210    2.013646   -0.012402
     12          7           0       -1.068076    4.134192   -0.517864
     13          6           0       -0.267853    3.375151   -1.326603
     14          7           0       -0.436563    2.065455   -1.049044
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.876199    0.002270    1.063456
     17          6           0        4.871729   -0.104626   -0.053089
     18          6           0        3.490167    0.001239   -0.078585
     19          7           0        5.230279   -0.354798   -1.385906
     20          6           0        4.103587   -0.392566   -2.158866
     21          7           0        3.010390   -0.178432   -1.397854
     22          1           0       -4.322091   -2.987303    3.528295
     23          1           0       -3.368846   -1.552265    3.106564
     24          1           0       -2.562443   -3.019882    3.701129
     25          1           0       -4.143848   -2.812730    1.040442
     26          1           0       -3.342703   -4.267418    1.613229
     27          1           0       -2.540060   -1.172763   -0.576830
     28          1           0       -0.561820   -3.941906    1.913925
     29          1           0        1.236661   -2.781201    0.515376
     30          1           0       -1.501618    3.364277    3.139910
     31          1           0       -2.788233    4.551351    3.429518
     32          1           0       -1.334225    5.027567    2.539260
     33          1           0       -3.479355    3.000684    1.595423
     34          1           0       -3.329980    4.642707    0.990859
     35          1           0       -1.727380    1.083403    0.422911
     36          1           0       -1.127231    5.146916   -0.531343
     37          1           0        0.392716    3.792016   -2.071047
     38          1           0        4.678179    1.229618    2.435165
     39          1           0        4.538516   -0.525033    2.723796
     40          1           0        6.000173    0.344835    3.206983
     41          1           0        6.459182   -0.928703    1.117423
     42          1           0        6.592810    0.803332    0.831206
     43          1           0        2.833691    0.204469    0.753261
     44          1           0        6.179448   -0.484081   -1.720540
     45          1           0        4.118505   -0.568249   -3.223399
     46          8           0       -0.039339   -0.274484   -4.075429
     47          1           0        0.183942   -1.018557   -4.671141
     48          1           0       -0.644394    0.332121   -4.549004
     49         20           0        0.608957   -0.010725   -1.798830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553335   0.000000
     3  C    2.546844   1.503092   0.000000
     4  C    3.619686   2.639906   1.386352   0.000000
     5  N    3.260332   2.557488   1.401352   2.205455   0.000000
     6  C    4.416019   3.696220   2.258501   2.203164   1.367385
     7  N    4.623812   3.775587   2.295490   1.412303   2.227262
     8  C    6.995964   7.560036   7.154741   6.585553   7.676844
     9  C    6.690327   6.987976   6.571253   5.821630   7.289746
    10  C    6.734461   6.755898   6.048697   5.075477   6.654408
    11  C    5.934408   5.751986   4.867268   3.801965   5.413520
    12  N    8.017391   7.925922   7.070482   5.963831   7.561750
    13  C    8.085335   7.784567   6.731994   5.513535   7.086921
    14  N    6.922485   6.528676   5.415677   4.186923   5.761653
    15  C    9.117364   9.219127   7.996345   7.733906   7.031548
    16  C    9.840179   9.709260   8.362368   7.959251   7.372785
    17  C    9.188025   8.870869   7.444094   6.878039   6.556938
    18  C    8.014131   7.668999   6.234702   5.580117   5.485461
    19  N    9.968735   9.456443   7.976045   7.294907   7.132156
    20  C    9.410449   8.748531   7.246732   6.417322   6.563596
    21  N    8.185596   7.592732   6.102227   5.242161   5.506737
    22  H    1.095178   2.183487   3.482591   4.550017   4.247744
    23  H    1.096363   2.201407   2.817767   3.537753   3.620451
    24  H    1.097492   2.210956   2.846749   4.035130   3.065339
    25  H    2.178772   1.095500   2.120297   2.789956   3.417901
    26  H    2.182474   1.098604   2.143777   3.379559   2.818936
    27  H    4.028799   3.058369   2.214133   1.079413   3.260887
    28  H    3.315094   2.844398   2.151353   3.187814   1.014361
    29  H    5.284514   4.668475   3.291178   3.255122   2.161252
    30  H    6.300538   6.942472   6.499045   6.053335   6.891021
    31  H    7.232718   7.947211   7.730635   7.283563   8.323519
    32  H    7.962791   8.476899   7.946574   7.288650   8.365924
    33  H    5.840322   6.174252   5.941452   5.317086   6.796496
    34  H    7.583261   7.838272   7.478461   6.671592   8.272742
    35  H    4.869001   4.684089   3.849042   2.891100   4.481202
    36  H    8.880758   8.856641   8.051814   6.962280   8.554520
    37  H    9.068108   8.694069   7.565688   6.306019   7.831875
    38  H    8.969339   9.133298   7.930229   7.562627   7.122187
    39  H    8.209796   8.331053   7.155814   7.034933   6.122458
    40  H    9.850952  10.053421   8.893496   8.717910   7.887180
    41  H   10.182528  10.009591   8.677550   8.386912   7.569014
    42  H   10.793121  10.674574   9.314799   8.824779   8.384825
    43  H    7.224518   7.039430   5.677448   5.102707   4.980563
    44  H   10.915659  10.387352   8.908376   8.253453   8.017032
    45  H   10.014830   9.218642   7.720167   6.819973   7.114744
    46  O    8.243959   7.162940   5.908297   4.633757   6.110673
    47  H    8.683481   7.495772   6.250288   5.077733   6.369170
    48  H    8.632877   7.566031   6.415566   5.090297   6.784405
    49  Ca   6.831067   6.066144   4.658575   3.453548   4.617646
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349780   0.000000
     8  C    7.478399   6.814202   0.000000
     9  C    7.068971   6.185042   1.552817   0.000000
    10  C    6.193873   5.196262   2.551833   1.504166   0.000000
    11  C    4.873899   3.825487   3.549453   2.636687   1.385737
    12  N    6.893290   5.843928   3.364612   2.562562   1.400928
    13  C    6.229331   5.144611   4.480494   3.700097   2.259002
    14  N    4.919191   3.803776   4.608986   3.776898   2.296621
    15  C    6.122893   6.586940   8.270198   8.782862   7.930808
    16  C    6.280821   6.664708   9.117737   9.431157   8.384870
    17  C    5.328200   5.527174   8.604664   8.683282   7.497922
    18  C    4.229939   4.261719   7.488227   7.449720   6.245234
    19  N    5.820350   5.896856   9.511411   9.413350   8.105257
    20  C    5.201951   5.042682   9.088522   8.779605   7.392561
    21  N    4.151503   3.889712   7.849151   7.531732   6.180035
    22  H    5.458439   5.646930   7.592384   7.283249   7.485866
    23  H    4.537640   4.534190   5.924557   5.650617   5.801004
    24  H    4.262245   4.765365   7.315479   7.199747   7.197642
    25  H    4.366941   4.130126   7.513591   6.759587   6.579398
    26  H    4.072143   4.367916   8.643148   8.085721   7.823041
    27  H    3.231941   2.189801   6.320065   5.342921   4.617812
    28  H    2.124181   3.200364   8.321640   8.057464   7.510069
    29  H    1.079141   2.169641   8.025342   7.739464   6.794765
    30  H    6.724423   6.213572   1.096304   2.200279   2.825751
    31  H    8.266479   7.648865   1.095347   2.183424   3.486758
    32  H    8.022020   7.346827   1.097097   2.208219   2.845888
    33  H    6.761851   5.908468   2.175945   1.095857   2.122137
    34  H    8.040893   7.077163   2.181884   1.098445   2.143180
    35  H    4.123977   3.141629   3.880128   3.052480   2.213880
    36  H    7.893450   6.857136   3.488639   2.852700   2.151639
    37  H    6.856400   5.789205   5.374913   4.671525   3.290547
    38  H    6.211000   6.488556   7.359222   7.931724   7.117903
    39  H    5.318950   5.939658   8.109367   8.580402   7.777936
    40  H    7.064422   7.606340   8.940043   9.583851   8.821682
    41  H    6.524556   7.071493  10.061538  10.355810   9.309929
    42  H    7.257643   7.528847   9.471971   9.828437   8.769461
    43  H    3.853051   3.911546   6.605697   6.670332   5.585786
    44  H    6.720316   6.847837  10.451040  10.378913   9.064449
    45  H    5.759192   5.491644   9.793461   9.352017   7.911175
    46  O    5.096590   4.009213   8.368891   7.328036   5.937409
    47  H    5.369204   4.424796   9.307911   8.272033   6.896242
    48  H    5.855752   4.669617   8.339524   7.183859   5.824415
    49  Ca   3.448274   2.440392   6.715301   5.991390   4.611271
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204663   0.000000
    13  C    2.203695   1.367684   0.000000
    14  N    1.414268   2.227249   1.349373   0.000000
    15  C    7.271417   7.950024   7.343333   6.884932   0.000000
    16  C    7.622702   8.233852   7.405274   6.969243   1.543175
    17  C    6.617276   7.311969   6.336087   5.820579   2.542932
    18  C    5.285888   6.168618   5.202264   4.541143   3.068072
    19  N    7.170750   7.782918   6.644208   6.171239   3.873688
    20  C    6.376200   7.066154   5.830767   5.280770   4.777120
    21  N    5.113865   6.000583   4.835277   4.127732   4.451477
    22  H    6.789768   8.813383   8.971494   7.847275  10.151025
    23  H    5.131376   7.125014   7.317689   6.241415   8.814016
    24  H    6.362741   8.438828   8.452200   7.276274   8.553169
    25  H    5.652115   7.755541   7.675684   6.473531   9.965586
    26  H    6.773431   8.961168   8.746781   7.459130   9.735673
    27  H    3.431892   5.507630   5.138931   3.890211   8.455982
    28  H    6.314840   8.449454   8.007920   6.699497   7.183183
    29  H    5.496033   7.362205   6.599782   5.360705   5.382783
    30  H    3.431060   3.762983   4.633793   4.513160   7.435055
    31  H    4.496854   4.326059   5.509669   5.636271   9.136365
    32  H    3.949515   3.196086   4.337341   4.738759   8.099272
    33  H    2.809746   3.400748   4.358005   4.138411   9.159865
    34  H    3.413810   2.766052   4.044002   4.378961   9.712792
    35  H    1.078824   3.259917   3.231584   2.190271   7.283809
    36  H    3.187408   1.014539   2.123704   3.200069   8.536032
    37  H    3.256448   2.159485   1.079038   2.170992   7.484130
    38  H    6.596638   7.083529   6.573998   6.244911   1.096964
    39  H    7.011741   7.978134   7.397186   6.759908   1.097220
    40  H    8.238364   8.842730   8.308091   7.906065   1.094509
    41  H    8.465035   9.217738   8.351612   7.823672   2.171762
    42  H    8.125082   8.461903   7.638003   7.385145   2.171336
    43  H    4.664749   5.681749   4.898841   4.172065   2.925975
    44  H    8.158561   8.677642   7.524396   7.121982   4.331708
    45  H    6.884751   7.505564   6.195835   5.693229   5.828339
    46  O    4.856701   5.757690   4.574724   3.846051   8.392178
    47  H    5.779113   6.735583   5.540281   4.797472   8.810063
    48  H    4.896429   5.557458   4.448110   3.911184   9.124359
    49  Ca   3.363645   4.651199   3.529299   2.442501   6.271836
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505675   0.000000
    18  C    2.645262   1.385847   0.000000
    19  N    2.558141   1.402693   2.205412   0.000000
    20  C    3.698838   2.259922   2.204299   1.366868   0.000000
    21  N    3.782005   2.297483   1.415252   2.226916   1.349101
    22  H   10.909542  10.279225   9.108915  11.060164  10.491354
    23  H    9.594880   8.943497   7.720402   9.775539   9.214494
    24  H    9.343522   8.823819   7.749032   9.680244   9.256256
    25  H   10.407983   9.476828   8.212724   9.990138   9.171311
    26  H   10.174509   9.358544   8.232361   9.889359   9.202739
    27  H    8.654748   7.506653   6.163616   7.855052   6.873834
    28  H    7.597889   6.936665   5.994755   7.569983   7.138029
    29  H    5.438144   4.549827   3.629469   5.044927   4.590905
    30  H    8.369405   7.927679   6.825442   8.923731   8.579581
    31  H   10.068007   9.616740   8.510500  10.561967  10.157240
    32  H    8.911893   8.460116   7.442570   9.352513   9.001113
    33  H    9.838693   9.060969   7.770020   9.798230   9.116460
    34  H   10.309833   9.533889   8.318734  10.193238   9.514865
    35  H    7.706722   6.722071   5.352137   7.331389   6.545551
    36  H    8.835089   7.987174   6.928445   8.450862   7.790773
    37  H    7.365859   6.270370   5.285272   6.408393   5.593657
    38  H    2.196184   2.830031   3.039610   4.173221   4.905788
    39  H    2.196400   2.828226   3.037983   4.170992   4.903784
    40  H    2.174265   3.479004   4.148873   4.709231   5.738739
    41  H    1.099769   2.137570   3.333208   2.847144   4.070668
    42  H    1.099624   2.137401   3.331286   2.848393   4.070250
    43  H    3.064957   2.213446   1.078995   3.260744   3.232579
    44  H    2.842381   2.152790   3.188069   1.014699   2.123606
    45  H    4.668201   3.291377   3.257143   2.158236   1.079036
    46  O    7.840812   6.350328   5.339307   5.916829   4.566289
    47  H    8.144291   6.643570   5.750015   6.057958   4.697553
    48  H    8.609684   7.129630   6.098256   6.707372   5.364817
    49  Ca   5.994721   4.607348   3.355705   4.652473   3.533817
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.269410   0.000000
    23  H    7.929177   1.773659   0.000000
    24  H    8.070312   1.768415   1.776990   0.000000
    25  H    8.004245   2.500331   2.541311   3.102097   0.000000
    26  H    8.133155   2.503072   3.098836   2.554305   1.756711
    27  H    5.698269   4.829104   3.794510   4.659752   2.806635
    28  H    6.155672   4.202035   3.874554   2.836674   3.856026
    29  H    3.685236   6.326127   5.425425   4.963788   5.406161
    30  H    7.314390   6.960494   5.259281   6.495984   7.038789
    31  H    8.904964   7.693749   6.139669   7.579467   7.859711
    32  H    7.840853   8.610672   6.910550   8.223132   8.462310
    33  H    7.821973   6.348400   4.798448   6.443752   5.877528
    34  H    8.315625   8.101847   6.546404   8.163942   7.499892
    35  H    5.230093   5.739911   4.104041   5.317988   4.626069
    36  H    6.799270   9.636042   7.945957   9.309685   8.656007
    37  H    4.803109   9.977033   8.337766   9.404942   8.595606
    38  H    4.410914   9.999110   8.540741   8.490437   9.803774
    39  H    4.409456   9.231487   7.982988   7.589669   9.135135
    40  H    5.515173  10.851521   9.559686   9.213246  10.842753
    41  H    4.334016  11.237703  10.046673   9.614483  10.769389
    42  H    4.332009  11.865002  10.486214  10.328218  11.331175
    43  H    2.192061   8.312246   6.862624   6.942955   7.607365
    44  H    3.200074  12.004112  10.752296  10.594595  10.936913
    45  H    2.170827  11.076139   9.853789   9.929485   9.564754
    46  O    4.059493   9.138817   8.018689   8.624275   7.032910
    47  H    4.405567   9.560912   8.567371   9.035642   7.387219
    48  H    4.852614   9.475589   8.341539   9.109310   7.306037
    49  Ca   2.440448   7.845605   6.500935   7.025835   6.204987
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.875240   0.000000
    28  H    2.815970   4.217280   0.000000
    29  H    4.938086   4.247777   2.556895   0.000000
    30  H    7.997694   5.956278   7.467702   7.221721   0.000000
    31  H    9.020921   6.991272   8.910070   8.857669   1.774371
    32  H    9.554489   7.043305   9.024362   8.466547   1.776326
    33  H    7.269408   4.797772   7.537441   7.539065   2.535564
    34  H    8.931844   6.074645   9.066992   8.728958   3.097694
    35  H    5.714666   2.598118   5.369859   4.871268   3.554636
    36  H    9.906421   6.475839   9.428983   8.338983   4.098300
    37  H    9.616741   5.956751   8.752411   7.114000   5.561073
    38  H    9.758459   8.182085   7.380646   5.622837   6.575966
    39  H    8.795023   7.837087   6.192281   4.568333   7.196048
    40  H   10.540505   9.463399   7.944048   6.301420   8.086928
    41  H   10.366763   9.160590   7.681684   5.573951   9.267927
    42  H   11.182061   9.449700   8.653225   6.452671   8.798200
    43  H    7.673666   5.704657   5.483526   3.394306   5.871574
    44  H   10.774925   8.821121   8.403010   5.891283   9.870795
    45  H    9.630496   7.190706   7.725225   5.213503   9.356401
    46  O    7.695230   4.393257   7.042396   5.383985   8.212183
    47  H    7.904785   4.920096   7.243288   5.578090   9.113882
    48  H    8.149217   4.651493   7.748780   6.235310   8.309525
    49  Ca   6.736260   3.572104   5.532581   3.664027   6.343210
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770163   0.000000
    33  H    2.499224   3.098494   0.000000
    34  H    2.499778   2.555132   1.756147   0.000000
    35  H    4.710812   4.493321   2.849590   3.944558   0.000000
    36  H    4.336132   3.079886   3.829090   2.724597   4.216980
    37  H    6.399315   5.075810   5.390931   4.894631   4.248672
    38  H    8.232251   7.112261   8.389708   8.824160   6.715782
    39  H    8.941419   8.084214   8.831204   9.571930   6.866047
    40  H    9.745788   8.727384   9.975576  10.508790   8.246916
    41  H   10.995064   9.911406  10.697807  11.264294   8.458765
    42  H   10.430860   9.143276  10.337354  10.640867   8.334909
    43  H    7.593666   6.619939   6.955760   7.599030   4.656718
    44  H   11.502085  10.245947  10.790350  11.138440   8.340822
    45  H   10.870815   9.708433   9.679143  10.019679   7.085048
    46  O    9.336451   8.575698   7.397229   7.789375   4.992835
    47  H   10.270265   9.531544   8.297220   8.743900   5.832731
    48  H    9.276570   8.530333   7.274078   7.515558   5.143659
    49  Ca   7.725869   6.926714   6.107686   6.704627   3.404662
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.552779   0.000000
    38  H    7.605799   6.725848   0.000000
    39  H    8.652608   7.669100   1.783707   0.000000
    40  H    9.372030   8.437075   1.768110   1.768213   0.000000
    41  H    9.858257   8.321871   3.093018   2.536205   2.489748
    42  H    8.962270   7.469704   2.533815   3.092988   2.491135
    43  H    6.462731   5.177410   2.698494   2.705848   4.008374
    44  H    9.301068   7.203757   4.739246   4.737769   4.999972
    45  H    8.211457   5.849900   5.963632   5.962165   6.761968
    46  O    6.567772   4.554189   8.179556   8.200549   9.481181
    47  H    7.541230   5.472265   8.703565   8.595986   9.886972
    48  H    6.289434   4.380267   8.826886   8.971672  10.213020
    49  Ca   5.587677   3.818599   6.001977   6.013326   7.365446
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760603   0.000000
    43  H    3.815872   3.807321   0.000000
    44  H    2.886170   2.887855   4.217568   0.000000
    45  H    4.944839   4.944010   4.249902   2.552088   0.000000
    46  O    8.344129   8.319986   5.639144   6.653025   4.254401
    47  H    8.537809   8.641104   6.159634   6.703566   4.216577
    48  H    9.173814   9.030273   6.342506   7.431771   5.025247
    49  Ca   6.600935   6.586826   3.392479   5.591114   3.828467
                   46         47         48         49
    46  O    0.000000
    47  H    0.978964   0.000000
    48  H    0.978945   1.589147   0.000000
    49  Ca   2.381756   3.073521   3.041693   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.226858   -3.436905   -1.703488
      2          6           0        3.754876   -3.724382   -0.251785
      3          6           0        2.414720   -3.118047    0.057450
      4          6           0        2.047972   -2.015090    0.813063
      5          7           0        1.210489   -3.596258   -0.476340
      6          6           0        0.180920   -2.803160   -0.051224
      7          7           0        0.651665   -1.816116    0.740009
      8          6           0        3.388591    3.449344   -2.609247
      9          6           0        3.741700    3.209913   -1.116188
     10          6           0        2.537643    2.920946   -0.262220
     11          6           0        1.966030    1.727622    0.149487
     12          7           0        1.700273    3.913216    0.263908
     13          6           0        0.678989    3.323850    0.956863
     14          7           0        0.801688    1.980839    0.911290
     15          6           0       -4.042118   -0.061153   -3.535069
     16          6           0       -5.007278   -0.095421   -2.331457
     17          6           0       -4.295454   -0.075076   -1.004826
     18          6           0       -2.952126   -0.028845   -0.667328
     19          7           0       -4.967035   -0.101683    0.226360
     20          6           0       -4.052805   -0.071243    1.242029
     21          7           0       -2.801469   -0.025663    0.739879
     22          1           0        5.213111   -3.883302   -1.869163
     23          1           0        4.306201   -2.359158   -1.888365
     24          1           0        3.542287   -3.862746   -2.448143
     25          1           0        4.487117   -3.321753    0.456617
     26          1           0        3.724371   -4.809477   -0.082764
     27          1           0        2.692781   -1.382848    1.404354
     28          1           0        1.120156   -4.409054   -1.076448
     29          1           0       -0.851430   -2.968010   -0.318852
     30          1           0        2.893215    2.573218   -3.043861
     31          1           0        4.302288    3.642775   -3.181548
     32          1           0        2.726321    4.314729   -2.736255
     33          1           0        4.431572    2.361926   -1.039391
     34          1           0        4.279578    4.082231   -0.720805
     35          1           0        2.311573    0.727758   -0.062015
     36          1           0        1.835234    4.912345    0.150701
     37          1           0       -0.098498    3.879160    1.458328
     38          1           0       -3.434389    0.852079   -3.536234
     39          1           0       -3.372780   -0.930563   -3.537744
     40          1           0       -4.611855   -0.080107   -4.469408
     41          1           0       -5.634843   -0.996475   -2.392725
     42          1           0       -5.691846    0.763200   -2.388973
     43          1           0       -2.109324    0.014773   -1.339648
     44          1           0       -5.974684   -0.135313    0.340932
     45          1           0       -4.323850   -0.080890    2.286423
     46          8           0       -0.459722    0.152517    4.051065
     47          1           0       -0.871388   -0.480681    4.673931
     48          1           0        0.067820    0.796667    4.565949
     49         20           0       -0.549068    0.093245    1.671724
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1823327      0.1322286      0.1082626
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1878.4679697456 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000969   -0.000585   -0.000526 Ang=   0.14 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11914524     A.U. after    9 cycles
            NFock=  9  Conv=0.59D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000053655    0.000001556    0.000113299
      3        6          -0.000191441    0.000267318   -0.000124406
      4        6           0.000066941   -0.000004450   -0.000092366
      5        7           0.000195968   -0.000113601    0.000071187
      6        6          -0.000188897   -0.000072873    0.000012780
      7        7           0.000421289   -0.000007962   -0.000094551
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000011110    0.000173089    0.000002057
     10        6          -0.000234688   -0.000449575    0.000119310
     11        6           0.000104810    0.000188249   -0.000086952
     12        7           0.000315671    0.000228028   -0.000092767
     13        6          -0.000005791    0.000037200    0.000034147
     14        7          -0.000047976   -0.000433171   -0.000131357
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000067465    0.000001896    0.000125735
     17        6           0.000112016   -0.000159136   -0.000189000
     18        6          -0.000167164    0.000084408   -0.000087565
     19        7           0.000079475    0.000028769    0.000305403
     20        6          -0.000190267    0.000069927   -0.000110404
     21        7          -0.000324293    0.000195110   -0.000067476
     22        1          -0.000006803    0.000010889    0.000020805
     23        1          -0.000000182   -0.000003700   -0.000006036
     24        1           0.000017336    0.000006507    0.000002792
     25        1          -0.000016396   -0.000032499    0.000002821
     26        1           0.000008796   -0.000002646    0.000000201
     27        1          -0.000010165   -0.000004231   -0.000013836
     28        1          -0.000032269   -0.000020852   -0.000028216
     29        1          -0.000001455    0.000021012   -0.000015573
     30        1           0.000004129   -0.000012045   -0.000015575
     31        1           0.000001748   -0.000008280   -0.000004088
     32        1           0.000000097   -0.000006969    0.000002827
     33        1          -0.000005355    0.000003514    0.000022382
     34        1           0.000039454   -0.000014476   -0.000038345
     35        1           0.000024397   -0.000013381   -0.000004237
     36        1          -0.000100452   -0.000010471   -0.000026710
     37        1           0.000064539    0.000000793    0.000066795
     38        1          -0.000013079    0.000012575    0.000009880
     39        1          -0.000010514    0.000005356    0.000017934
     40        1           0.000001049    0.000002392   -0.000001172
     41        1           0.000028269    0.000015816   -0.000024874
     42        1          -0.000008186    0.000034578   -0.000015647
     43        1           0.000017307   -0.000008491    0.000023365
     44        1          -0.000029494   -0.000037860   -0.000060400
     45        1           0.000029902    0.000001079    0.000010594
     46        8          -0.000341927   -0.000526982   -0.000977782
     47        1          -0.000053440   -0.000035740    0.000194420
     48        1           0.000137213    0.000411305   -0.000089827
     49       20           0.000297105    0.000213236    0.001356951
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001356951 RMS     0.000188190

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000921673 RMS     0.000091816
 Search for a local minimum.
 Step number  29 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22   23   24   25
                                                     26   27   28   29
 DE= -1.75D-05 DEPred=-1.20D-05 R= 1.45D+00
 TightC=F SS=  1.41D+00  RLast= 9.25D-02 DXNew= 3.6199D+00 2.7753D-01
 Trust test= 1.45D+00 RLast= 9.25D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00079   0.00136   0.00230   0.00230   0.00231
     Eigenvalues ---    0.00314   0.00444   0.00764   0.00872   0.01397
     Eigenvalues ---    0.01472   0.01572   0.01823   0.01849   0.01856
     Eigenvalues ---    0.01894   0.01908   0.01988   0.02100   0.02249
     Eigenvalues ---    0.02278   0.02296   0.02529   0.02740   0.02802
     Eigenvalues ---    0.03057   0.03497   0.03825   0.04001   0.04006
     Eigenvalues ---    0.04102   0.04197   0.04552   0.04763   0.05323
     Eigenvalues ---    0.05328   0.05331   0.05343   0.05350   0.05399
     Eigenvalues ---    0.05545   0.05548   0.05567   0.07005   0.08430
     Eigenvalues ---    0.08834   0.09385   0.09461   0.09480   0.09715
     Eigenvalues ---    0.10535   0.11429   0.11702   0.12519   0.12904
     Eigenvalues ---    0.12938   0.12988   0.15334   0.15906   0.15970
     Eigenvalues ---    0.15994   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16005   0.16009
     Eigenvalues ---    0.16011   0.16016   0.16019   0.16052   0.16117
     Eigenvalues ---    0.16350   0.18550   0.19456   0.20053   0.20721
     Eigenvalues ---    0.22081   0.22735   0.22903   0.23141   0.23395
     Eigenvalues ---    0.23434   0.23978   0.24249   0.24469   0.24908
     Eigenvalues ---    0.27202   0.27399   0.27759   0.28736   0.31943
     Eigenvalues ---    0.32058   0.32418   0.33714   0.33720   0.33777
     Eigenvalues ---    0.33797   0.33876   0.33908   0.34021   0.34031
     Eigenvalues ---    0.34097   0.34100   0.34114   0.34213   0.34237
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36134   0.36240
     Eigenvalues ---    0.36323   0.36362   0.36408   0.39324   0.39832
     Eigenvalues ---    0.40470   0.42544   0.42858   0.43045   0.45253
     Eigenvalues ---    0.45419   0.45543   0.45578   0.45735   0.46286
     Eigenvalues ---    0.49080   0.49378   0.49755   0.52872   0.53134
     Eigenvalues ---    0.54374   0.54738   0.573411000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-5.20116058D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.83372   -0.20922   -1.14314   -0.02130    0.53993
 Iteration  1 RMS(Cart)=  0.01491961 RMS(Int)=  0.00010896
 Iteration  2 RMS(Cart)=  0.00014053 RMS(Int)=  0.00000895
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000895
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00005   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00003   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00005   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00003   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00009   0.00000   0.00000   0.00000   4.60240
    R1        2.93538  -0.00003  -0.00015   0.00003  -0.00012   2.93526
    R2        2.06959   0.00001   0.00002   0.00000   0.00001   2.06959
    R3        2.07183   0.00000  -0.00002   0.00000  -0.00001   2.07182
    R4        2.07396   0.00001  -0.00005   0.00003  -0.00003   2.07393
    R5        2.84043   0.00000   0.00019  -0.00004   0.00016   2.84059
    R6        2.07019   0.00000  -0.00003   0.00001  -0.00002   2.07017
    R7        2.07606   0.00000   0.00005  -0.00002   0.00004   2.07610
    R8        2.61982  -0.00006   0.00018   0.00002   0.00021   2.62003
    R9        2.64817   0.00015  -0.00007   0.00012   0.00004   2.64821
   R10        2.66887  -0.00004  -0.00021  -0.00015  -0.00036   2.66851
   R11        2.03980   0.00001  -0.00005   0.00001  -0.00003   2.03976
   R12        2.58398  -0.00005   0.00017  -0.00005   0.00011   2.58409
   R13        1.91686  -0.00001  -0.00002   0.00003   0.00000   1.91686
   R14        2.55072  -0.00003  -0.00010   0.00016   0.00006   2.55077
   R15        2.03928  -0.00001   0.00001  -0.00001   0.00000   2.03929
   R16        4.61167  -0.00028   0.00253  -0.00082   0.00171   4.61338
   R17        2.93440  -0.00001   0.00053  -0.00015   0.00039   2.93479
   R18        2.07171   0.00001  -0.00003   0.00003   0.00000   2.07171
   R19        2.06991  -0.00001   0.00003  -0.00003   0.00000   2.06991
   R20        2.07321  -0.00001  -0.00009   0.00003  -0.00006   2.07315
   R21        2.84246   0.00003   0.00011  -0.00009   0.00001   2.84247
   R22        2.07087   0.00001  -0.00008   0.00003  -0.00006   2.07081
   R23        2.07576  -0.00002  -0.00011   0.00002  -0.00009   2.07566
   R24        2.61866  -0.00007   0.00031  -0.00007   0.00025   2.61892
   R25        2.64737   0.00024  -0.00025   0.00019  -0.00006   2.64731
   R26        2.67258  -0.00008  -0.00006  -0.00013  -0.00019   2.67239
   R27        2.03868   0.00000  -0.00010   0.00007  -0.00003   2.03865
   R28        2.58455  -0.00007   0.00005  -0.00007  -0.00003   2.58452
   R29        1.91720   0.00000  -0.00005   0.00003  -0.00002   1.91718
   R30        2.54995   0.00005  -0.00036   0.00013  -0.00022   2.54972
   R31        2.03909  -0.00001  -0.00002  -0.00002  -0.00004   2.03904
   R32        4.61566  -0.00037   0.00222  -0.00145   0.00077   4.61643
   R33        2.91618  -0.00007   0.00003  -0.00005  -0.00002   2.91616
   R34        2.07296   0.00002  -0.00006   0.00003  -0.00004   2.07293
   R35        2.07345   0.00001  -0.00002   0.00003   0.00001   2.07346
   R36        2.06832   0.00000   0.00003  -0.00002   0.00001   2.06833
   R37        2.84531   0.00001  -0.00008   0.00001  -0.00007   2.84524
   R38        2.07826   0.00000   0.00004   0.00002   0.00006   2.07832
   R39        2.07799   0.00002   0.00005  -0.00002   0.00003   2.07802
   R40        2.61887   0.00009   0.00075  -0.00019   0.00055   2.61942
   R41        2.65071  -0.00016  -0.00114   0.00021  -0.00093   2.64977
   R42        2.67444  -0.00009  -0.00103   0.00017  -0.00087   2.67357
   R43        2.03901   0.00001  -0.00011   0.00001  -0.00010   2.03891
   R44        2.58301   0.00010   0.00063  -0.00010   0.00053   2.58354
   R45        1.91750   0.00000   0.00002  -0.00001   0.00001   1.91751
   R46        2.54943  -0.00008  -0.00008   0.00004  -0.00003   2.54940
   R47        2.03908  -0.00001  -0.00005   0.00004  -0.00002   2.03907
   R48        4.61178  -0.00052   0.00010  -0.00116  -0.00106   4.61071
   R49        1.84997  -0.00010  -0.00016   0.00004  -0.00011   1.84986
   R50        1.84994   0.00021  -0.00031   0.00009  -0.00022   1.84971
   R51        4.50087   0.00092  -0.00075   0.00201   0.00126   4.50212
    A1        1.91726   0.00004  -0.00022   0.00010  -0.00012   1.91714
    A2        1.94069  -0.00002   0.00013  -0.00010   0.00003   1.94071
    A3        1.95279   0.00000  -0.00015   0.00003  -0.00012   1.95267
    A4        1.88599  -0.00001   0.00002  -0.00002   0.00000   1.88599
    A5        1.87646  -0.00001   0.00026  -0.00002   0.00024   1.87670
    A6        1.88825   0.00000  -0.00003   0.00001  -0.00002   1.88824
    A7        1.96983  -0.00007   0.00053  -0.00011   0.00044   1.97027
    A8        1.91052   0.00000   0.00006  -0.00005   0.00001   1.91053
    A9        1.91242   0.00004  -0.00035   0.00012  -0.00024   1.91218
   A10        1.89089   0.00004   0.00017  -0.00001   0.00016   1.89105
   A11        1.91986   0.00001  -0.00044   0.00006  -0.00038   1.91949
   A12        1.85676  -0.00002   0.00001  -0.00002  -0.00001   1.85675
   A13        2.30356   0.00017   0.00047   0.00003   0.00050   2.30407
   A14        2.15335  -0.00017  -0.00036  -0.00017  -0.00053   2.15282
   A15        1.82531   0.00000  -0.00012   0.00015   0.00003   1.82534
   A16        1.92350  -0.00001  -0.00004   0.00003  -0.00001   1.92349
   A17        2.22249   0.00000   0.00018   0.00004   0.00022   2.22270
   A18        2.13698   0.00001  -0.00018  -0.00005  -0.00024   2.13675
   A19        1.90782  -0.00005   0.00017  -0.00029  -0.00013   1.90770
   A20        2.18379   0.00000  -0.00013   0.00008  -0.00005   2.18374
   A21        2.19153   0.00005  -0.00005   0.00022   0.00017   2.19170
   A22        1.92175   0.00002  -0.00025   0.00026   0.00001   1.92176
   A23        2.15867   0.00002  -0.00006  -0.00008  -0.00015   2.15852
   A24        2.20275  -0.00004   0.00032  -0.00018   0.00014   2.20288
   A25        1.84638   0.00004   0.00024  -0.00014   0.00009   1.84647
   A26        2.18576  -0.00032   0.00352   0.00065   0.00419   2.18996
   A27        2.24509   0.00028  -0.00383  -0.00048  -0.00432   2.24077
   A28        1.93982  -0.00003  -0.00017  -0.00003  -0.00020   1.93963
   A29        1.91763   0.00000  -0.00001  -0.00004  -0.00006   1.91757
   A30        1.95003   0.00001  -0.00032   0.00010  -0.00022   1.94981
   A31        1.88696   0.00001   0.00007  -0.00002   0.00005   1.88701
   A32        1.88779   0.00000   0.00032  -0.00006   0.00027   1.88806
   A33        1.87944   0.00000   0.00013   0.00004   0.00018   1.87962
   A34        1.97521   0.00004  -0.00106  -0.00002  -0.00109   1.97412
   A35        1.90694  -0.00005  -0.00001   0.00000   0.00000   1.90694
   A36        1.91240   0.00004  -0.00014   0.00018   0.00004   1.91244
   A37        1.89176   0.00001   0.00070  -0.00006   0.00065   1.89241
   A38        1.91791  -0.00005   0.00032  -0.00010   0.00022   1.91813
   A39        1.85566   0.00001   0.00027   0.00000   0.00026   1.85592
   A40        2.29736   0.00023   0.00093   0.00000   0.00093   2.29830
   A41        2.15990  -0.00020  -0.00091  -0.00015  -0.00107   2.15882
   A42        1.82534  -0.00003  -0.00014   0.00015   0.00002   1.82536
   A43        1.92352   0.00004  -0.00019   0.00007  -0.00012   1.92340
   A44        2.22402   0.00000  -0.00020   0.00008  -0.00012   2.22390
   A45        2.13558  -0.00005   0.00037  -0.00014   0.00023   2.13582
   A46        1.90858  -0.00005   0.00026  -0.00034  -0.00008   1.90850
   A47        2.18476  -0.00002  -0.00014   0.00004  -0.00011   2.18466
   A48        2.18983   0.00007  -0.00014   0.00031   0.00017   2.19000
   A49        1.92184   0.00002  -0.00024   0.00031   0.00008   1.92192
   A50        2.15524  -0.00001   0.00017  -0.00017   0.00000   2.15524
   A51        2.20610  -0.00001   0.00007  -0.00014  -0.00007   2.20603
   A52        1.84549   0.00002   0.00030  -0.00019   0.00011   1.84560
   A53        2.07673   0.00012  -0.00056  -0.00059  -0.00115   2.07559
   A54        2.35798  -0.00014  -0.00011   0.00060   0.00046   2.35844
   A55        1.94530   0.00001  -0.00003   0.00006   0.00003   1.94533
   A56        1.94533   0.00003   0.00012   0.00002   0.00014   1.94547
   A57        1.91757  -0.00001  -0.00032   0.00007  -0.00026   1.91732
   A58        1.89831  -0.00002   0.00020  -0.00009   0.00011   1.89843
   A59        1.87748   0.00000   0.00015   0.00004   0.00019   1.87767
   A60        1.87732  -0.00001  -0.00012  -0.00010  -0.00022   1.87710
   A61        1.97276   0.00003   0.00003  -0.00003  -0.00001   1.97275
   A62        1.90884   0.00001  -0.00009   0.00013   0.00005   1.90888
   A63        1.90840   0.00000  -0.00014   0.00002  -0.00012   1.90829
   A64        1.90702  -0.00001   0.00026  -0.00001   0.00025   1.90728
   A65        1.90694  -0.00003   0.00022  -0.00017   0.00006   1.90700
   A66        1.85624   0.00000  -0.00031   0.00007  -0.00025   1.85599
   A67        2.30943  -0.00003  -0.00177   0.00037  -0.00141   2.30802
   A68        2.14928   0.00001   0.00155  -0.00027   0.00129   2.15057
   A69        1.82448   0.00002   0.00021  -0.00009   0.00012   1.82460
   A70        1.92347  -0.00003  -0.00027   0.00007  -0.00019   1.92328
   A71        2.22275  -0.00001  -0.00011   0.00004  -0.00008   2.22267
   A72        2.13686   0.00004   0.00039  -0.00011   0.00028   2.13714
   A73        1.90875   0.00000  -0.00002   0.00010   0.00008   1.90883
   A74        2.18363   0.00007   0.00055  -0.00007   0.00048   2.18411
   A75        2.19080  -0.00007  -0.00053  -0.00003  -0.00056   2.19025
   A76        1.92256  -0.00003  -0.00033  -0.00006  -0.00039   1.92217
   A77        2.15436  -0.00002  -0.00037   0.00016  -0.00021   2.15415
   A78        2.20626   0.00004   0.00070  -0.00009   0.00060   2.20687
   A79        1.84552   0.00004   0.00041  -0.00002   0.00039   1.84591
   A80        2.06920   0.00001   0.00388   0.00088   0.00472   2.07392
   A81        2.36826  -0.00005  -0.00441  -0.00091  -0.00531   2.36295
   A82        1.89396   0.00017   0.00072   0.00009   0.00079   1.89475
   A83        2.21897  -0.00007  -0.00516  -0.00037  -0.00554   2.21343
   A84        2.16762  -0.00009   0.00385   0.00019   0.00402   2.17164
   A85        1.78614   0.00009   0.00357   0.00065   0.00424   1.79038
   A86        1.84441   0.00005   0.00015  -0.00008   0.00007   1.84447
   A87        1.96321  -0.00003  -0.00472  -0.00266  -0.00740   1.95581
   A88        2.01439  -0.00010  -0.00120  -0.00057  -0.00179   2.01260
   A89        1.84527   0.00002  -0.00056   0.00111   0.00059   1.84586
   A90        2.00125  -0.00003   0.00251   0.00128   0.00382   2.00507
    D1        3.12298   0.00001   0.00056   0.00013   0.00069   3.12367
    D2        1.01560  -0.00001  -0.00004   0.00024   0.00019   1.01579
    D3       -1.01436  -0.00001   0.00011   0.00022   0.00033  -1.01403
    D4        1.03611   0.00001   0.00060   0.00015   0.00075   1.03686
    D5       -1.07128  -0.00001   0.00000   0.00026   0.00025  -1.07102
    D6       -3.10123  -0.00001   0.00015   0.00024   0.00039  -3.10084
    D7       -1.07752   0.00002   0.00064   0.00019   0.00083  -1.07669
    D8        3.09828   0.00001   0.00004   0.00030   0.00034   3.09862
    D9        1.06832   0.00001   0.00019   0.00028   0.00048   1.06880
   D10       -1.84069   0.00002   0.00754  -0.00083   0.00671  -1.83398
   D11        1.24610   0.00003   0.00700  -0.00028   0.00672   1.25282
   D12        0.27785   0.00001   0.00808  -0.00096   0.00711   0.28496
   D13       -2.91855   0.00002   0.00753  -0.00041   0.00712  -2.91142
   D14        2.30080   0.00002   0.00794  -0.00095   0.00699   2.30779
   D15       -0.89560   0.00002   0.00740  -0.00040   0.00700  -0.88860
   D16        3.08936  -0.00008  -0.00050   0.00031  -0.00018   3.08918
   D17       -0.07416  -0.00001  -0.00258   0.00090  -0.00167  -0.07583
   D18       -0.00495  -0.00008  -0.00002  -0.00016  -0.00018  -0.00512
   D19        3.11472  -0.00001  -0.00210   0.00043  -0.00166   3.11305
   D20       -3.09802   0.00005   0.00026   0.00010   0.00035  -3.09767
   D21        0.05294   0.00002   0.00113  -0.00024   0.00089   0.05383
   D22        0.00148   0.00005  -0.00014   0.00052   0.00038   0.00186
   D23       -3.13074   0.00003   0.00073   0.00018   0.00092  -3.12982
   D24        0.00659   0.00007   0.00017  -0.00026  -0.00009   0.00650
   D25       -3.02626   0.00007   0.00107  -0.00048   0.00059  -3.02567
   D26       -3.11434   0.00001   0.00212  -0.00082   0.00130  -3.11304
   D27        0.13599   0.00000   0.00302  -0.00105   0.00198   0.13798
   D28        0.00266  -0.00001   0.00025  -0.00072  -0.00046   0.00220
   D29       -3.13249  -0.00004  -0.00015  -0.00014  -0.00027  -3.13276
   D30        3.13483   0.00001  -0.00062  -0.00038  -0.00100   3.13383
   D31       -0.00031  -0.00002  -0.00102   0.00020  -0.00081  -0.00113
   D32       -0.00556  -0.00004  -0.00026   0.00059   0.00034  -0.00523
   D33        3.02231  -0.00009  -0.00059   0.00092   0.00036   3.02267
   D34        3.12938   0.00000   0.00015  -0.00001   0.00014   3.12952
   D35       -0.12594  -0.00005  -0.00018   0.00033   0.00016  -0.12577
   D36        0.81881   0.00000  -0.00471   0.00057  -0.00414   0.81467
   D37        2.93376  -0.00005  -0.00435   0.00019  -0.00416   2.92960
   D38       -1.15349  -0.00007  -0.00410   0.00003  -0.00405  -1.15754
   D39       -2.18869   0.00002  -0.00401   0.00024  -0.00377  -2.19247
   D40       -0.07374  -0.00003  -0.00364  -0.00014  -0.00379  -0.07753
   D41        2.12219  -0.00004  -0.00339  -0.00030  -0.00368   2.11851
   D42       -1.04265  -0.00001   0.00012  -0.00014  -0.00003  -1.04268
   D43        1.06689   0.00000   0.00030  -0.00023   0.00007   1.06696
   D44        3.09347   0.00001   0.00054  -0.00013   0.00041   3.09388
   D45       -3.13042   0.00000   0.00014  -0.00008   0.00006  -3.13036
   D46       -1.02088   0.00001   0.00033  -0.00016   0.00017  -1.02071
   D47        1.00570   0.00002   0.00057  -0.00007   0.00051   1.00621
   D48        1.06787  -0.00001   0.00019  -0.00017   0.00002   1.06789
   D49       -3.10577   0.00000   0.00037  -0.00025   0.00013  -3.10565
   D50       -1.07919   0.00001   0.00061  -0.00015   0.00047  -1.07872
   D51        1.66298  -0.00004  -0.00672  -0.00159  -0.00831   1.65468
   D52       -1.43609  -0.00003  -0.00222  -0.00176  -0.00396  -1.44005
   D53       -0.45513  -0.00002  -0.00651  -0.00155  -0.00806  -0.46319
   D54        2.72898   0.00000  -0.00201  -0.00171  -0.00372   2.72527
   D55       -2.47619  -0.00001  -0.00740  -0.00146  -0.00886  -2.48505
   D56        0.70792   0.00000  -0.00290  -0.00162  -0.00452   0.70340
   D57       -3.10418  -0.00003   0.00432  -0.00093   0.00341  -3.10077
   D58        0.02584   0.00000   0.00259   0.00012   0.00271   0.02855
   D59        0.00089  -0.00005   0.00044  -0.00079  -0.00035   0.00054
   D60        3.13091  -0.00002  -0.00130   0.00025  -0.00105   3.12985
   D61        3.10922   0.00003  -0.00348   0.00053  -0.00295   3.10627
   D62       -0.03701  -0.00002  -0.00653   0.00045  -0.00609  -0.04310
   D63        0.00046   0.00003  -0.00003   0.00040   0.00037   0.00083
   D64        3.13742  -0.00002  -0.00309   0.00032  -0.00277   3.13465
   D65       -0.00191   0.00005  -0.00068   0.00089   0.00021  -0.00170
   D66        3.06900   0.00002  -0.00509  -0.00116  -0.00627   3.06273
   D67       -3.13262   0.00001   0.00095  -0.00009   0.00087  -3.13175
   D68       -0.06171  -0.00001  -0.00345  -0.00214  -0.00561  -0.06732
   D69       -0.00171  -0.00001  -0.00041   0.00014  -0.00026  -0.00197
   D70        3.13925   0.00001  -0.00016   0.00005  -0.00010   3.13914
   D71       -3.13865   0.00004   0.00266   0.00023   0.00289  -3.13576
   D72        0.00231   0.00006   0.00291   0.00014   0.00305   0.00536
   D73        0.00218  -0.00002   0.00066  -0.00062   0.00004   0.00222
   D74       -3.05177  -0.00001   0.00617   0.00201   0.00818  -3.04360
   D75       -3.13875  -0.00004   0.00040  -0.00053  -0.00013  -3.13888
   D76        0.09048  -0.00003   0.00591   0.00210   0.00801   0.09849
   D77       -0.01866  -0.00006  -0.00450   0.00015  -0.00433  -0.02299
   D78       -2.01210  -0.00012  -0.00634   0.00011  -0.00623  -2.01833
   D79        2.03947  -0.00004  -0.00841  -0.00208  -0.01048   2.02899
   D80        3.02647  -0.00007  -0.01052  -0.00271  -0.01323   3.01325
   D81        1.03303  -0.00014  -0.01237  -0.00275  -0.01512   1.01791
   D82       -1.19858  -0.00006  -0.01444  -0.00495  -0.01937  -1.21796
   D83       -1.06452   0.00001   0.00020   0.00037   0.00057  -1.06394
   D84        3.08992  -0.00001  -0.00010   0.00032   0.00022   3.09014
   D85        1.06382  -0.00001   0.00041   0.00015   0.00056   1.06437
   D86        1.06006   0.00001   0.00052   0.00031   0.00084   1.06090
   D87       -1.06869   0.00000   0.00023   0.00025   0.00048  -1.06821
   D88       -3.09479  -0.00001   0.00073   0.00009   0.00082  -3.09397
   D89        3.13928   0.00002   0.00025   0.00024   0.00048   3.13976
   D90        1.01053   0.00000  -0.00005   0.00018   0.00013   1.01065
   D91       -1.01558  -0.00001   0.00045   0.00001   0.00047  -1.01511
   D92        0.00294   0.00002  -0.00741  -0.00278  -0.01019  -0.00725
   D93       -3.13999  -0.00001  -0.00716  -0.00372  -0.01088   3.13232
   D94        2.13271   0.00004  -0.00731  -0.00265  -0.00996   2.12275
   D95       -1.01022   0.00002  -0.00706  -0.00358  -0.01064  -1.02087
   D96       -2.12621   0.00002  -0.00742  -0.00267  -0.01008  -2.13629
   D97        1.01405   0.00000  -0.00716  -0.00360  -0.01077   1.00328
   D98        3.13937  -0.00001   0.00038  -0.00019   0.00018   3.13955
   D99        0.01330  -0.00003  -0.00009  -0.00038  -0.00046   0.01284
   D100      -0.00106   0.00001   0.00015   0.00062   0.00078  -0.00029
   D101      -3.12714  -0.00001  -0.00031   0.00043   0.00013  -3.12700
   D102      -3.13984   0.00002  -0.00018   0.00034   0.00016  -3.13969
   D103      -0.00135   0.00002  -0.00069   0.00081   0.00012  -0.00122
   D104       0.00073   0.00001   0.00001  -0.00038  -0.00037   0.00036
   D105       3.13922   0.00001  -0.00050   0.00010  -0.00040   3.13882
   D106       0.00102  -0.00002  -0.00025  -0.00064  -0.00090   0.00012
   D107      -3.12204  -0.00003   0.00517   0.00149   0.00670  -3.11534
   D108       3.12799  -0.00001   0.00018  -0.00046  -0.00030   3.12770
   D109       0.00493  -0.00001   0.00560   0.00166   0.00730   0.01223
   D110      -0.00012  -0.00002  -0.00017  -0.00001  -0.00018  -0.00030
   D111       3.13908   0.00000   0.00024   0.00029   0.00054   3.13962
   D112      -3.13860  -0.00002   0.00034  -0.00049  -0.00015  -3.13875
   D113       0.00059   0.00000   0.00075  -0.00018   0.00057   0.00117
   D114      -0.00054   0.00003   0.00025   0.00039   0.00065   0.00011
   D115       3.11775   0.00003  -0.00643  -0.00225  -0.00865   3.10911
   D116      -3.13964   0.00000  -0.00017   0.00007  -0.00010  -3.13974
   D117      -0.02135   0.00001  -0.00685  -0.00257  -0.00940  -0.03075
   D118      -0.99825  -0.00002   0.00314   0.00301   0.00614  -0.99211
   D119       0.96135   0.00007   0.00697   0.00346   0.01044   0.97180
   D120       3.11259  -0.00001   0.00743   0.00564   0.01306   3.12565
   D121       2.16888  -0.00003   0.01051   0.00592   0.01641   2.18530
   D122      -2.15470   0.00006   0.01434   0.00637   0.02072  -2.13399
   D123      -0.00347  -0.00002   0.01480   0.00855   0.02334   0.01987
   D124      -1.17039   0.00009   0.02797   0.01396   0.04194  -1.12844
   D125      -3.10602  -0.00001   0.02624   0.01381   0.04003  -3.06599
   D126       0.93773   0.00011   0.02639   0.01274   0.03913   0.97685
   D127       1.88411   0.00021   0.01828   0.01244   0.03074   1.91485
   D128      -0.05152   0.00010   0.01656   0.01229   0.02882  -0.02269
   D129      -2.29096   0.00023   0.01670   0.01122   0.02793  -2.26303
         Item               Value     Threshold  Converged?
 Maximum Force            0.000922     0.000450     NO 
 RMS     Force            0.000093     0.000300     YES
 Maximum Displacement     0.074521     0.001800     NO 
 RMS     Displacement     0.014947     0.001200     NO 
 Predicted change in Energy=-1.145752D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.283115   -3.172648    1.617329
      3          6           0       -2.031836   -2.719437    0.918443
      4          6           0       -1.809809   -1.760766   -0.058250
      5          7           0       -0.756585   -3.213334    1.224469
      6          6           0        0.174119   -2.567232    0.458804
      7          7           0       -0.429743   -1.662927   -0.340928
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.753158    3.815361    1.375024
     10          6           0       -1.801105    3.312791    0.324524
     11          6           0       -1.405721    2.030923   -0.023507
     12          7           0       -1.056726    4.151697   -0.514910
     13          6           0       -0.257901    3.390760   -1.323226
     14          7           0       -0.438667    2.081028   -1.054123
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.874465    0.007092    1.061683
     17          6           0        4.868679   -0.094924   -0.054081
     18          6           0        3.486072    0.001936   -0.074020
     19          7           0        5.224621   -0.327524   -1.390258
     20          6           0        4.095598   -0.364669   -2.160340
     21          7           0        3.003584   -0.167037   -1.393219
     22          1           0       -4.319570   -2.991409    3.530422
     23          1           0       -3.374603   -1.552149    3.104482
     24          1           0       -2.559333   -3.014320    3.700292
     25          1           0       -4.146298   -2.820415    1.042056
     26          1           0       -3.337051   -4.269945    1.616528
     27          1           0       -2.549622   -1.167012   -0.573253
     28          1           0       -0.560266   -3.942500    1.901747
     29          1           0        1.232383   -2.774016    0.502048
     30          1           0       -1.515414    3.352717    3.134386
     31          1           0       -2.786847    4.554796    3.429302
     32          1           0       -1.322374    5.019102    2.549795
     33          1           0       -3.490886    3.030823    1.577743
     34          1           0       -3.315698    4.676078    0.988777
     35          1           0       -1.745363    1.101036    0.405192
     36          1           0       -1.109524    5.164804   -0.524536
     37          1           0        0.410442    3.806433   -2.061337
     38          1           0        4.678290    1.229653    2.439259
     39          1           0        4.538946   -0.526038    2.722030
     40          1           0        6.001328    0.341859    3.206078
     41          1           0        6.457252   -0.924271    1.111499
     42          1           0        6.591285    0.808665    0.831768
     43          1           0        2.831051    0.191436    0.762135
     44          1           0        6.173449   -0.446336   -1.729719
     45          1           0        4.108650   -0.528814   -3.226728
     46          8           0       -0.050572   -0.272876   -4.073038
     47          1           0        0.147425   -1.036516   -4.652613
     48          1           0       -0.637622    0.342285   -4.557858
     49         20           0        0.603459    0.000736   -1.798546
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553272   0.000000
     3  C    2.547229   1.503177   0.000000
     4  C    3.617819   2.640380   1.386461   0.000000
     5  N    3.263657   2.557215   1.401374   2.205584   0.000000
     6  C    4.417814   3.696103   2.258466   2.203112   1.367443
     7  N    4.623172   3.775680   2.295414   1.412112   2.227343
     8  C    6.995964   7.562038   7.153449   6.580168   7.676214
     9  C    6.713213   7.012263   6.590323   5.834156   7.308319
    10  C    6.753375   6.777065   6.065785   5.087982   6.670175
    11  C    5.950928   5.770104   4.883155   3.813318   5.429646
    12  N    8.034163   7.946652   7.086453   5.977699   7.573586
    13  C    8.098969   7.802378   6.745845   5.526916   7.096019
    14  N    6.935228   6.544361   5.428966   4.198950   5.772636
    15  C    9.117364   9.219633   7.998729   7.738998   7.033127
    16  C    9.840209   9.709828   8.364452   7.964146   7.373498
    17  C    9.188314   8.872301   7.446540   6.883112   6.557649
    18  C    8.009053   7.665542   6.232026   5.581551   5.479432
    19  N    9.972107   9.461601   7.981699   7.301482   7.137193
    20  C    9.411644   8.752196   7.250467   6.421970   6.566240
    21  N    8.181195   7.590762   6.100326   5.243173   5.501917
    22  H    1.095182   2.183348   3.482834   4.548840   4.249886
    23  H    1.096357   2.201365   2.818573   3.534823   3.626018
    24  H    1.097479   2.210806   2.846734   4.032347   3.069073
    25  H    2.178715   1.095488   2.120479   2.791543   3.417282
    26  H    2.182258   1.098623   2.143592   3.381321   2.815837
    27  H    4.025674   3.059287   2.214336   1.079396   3.261015
    28  H    3.320934   2.843848   2.151345   3.187931   1.014361
    29  H    5.287072   4.668241   3.291122   3.255079   2.161223
    30  H    6.285339   6.928681   6.484455   6.035503   6.880162
    31  H    7.236252   7.952542   7.732330   7.280381   8.326290
    32  H    7.956990   8.474595   7.940380   7.280528   8.357608
    33  H    5.874160   6.207075   5.969003   5.334961   6.825738
    34  H    7.616035   7.873921   7.506456   6.693050   8.297435
    35  H    4.886117   4.700886   3.865424   2.899800   4.501409
    36  H    8.898215   8.878354   8.068091   6.976484   8.566025
    37  H    9.080245   8.711057   7.578310   6.319460   7.838087
    38  H    8.969162   9.134538   7.933094   7.568063   7.124164
    39  H    8.210026   8.331239   7.158149   7.039971   6.124288
    40  H    9.851136  10.053694   8.895871   8.722999   7.888952
    41  H   10.182553  10.009286   8.678969   8.391205   7.569149
    42  H   10.793300  10.675754   9.317361   8.830202   8.385815
    43  H    7.214258   7.030749   5.669680   5.101147   4.967630
    44  H   10.921989  10.395292   8.916638   8.261594   8.025514
    45  H   10.017813   9.224583   7.725725   6.825329   7.119713
    46  O    8.237796   7.158093   5.901351   4.628958   6.099863
    47  H    8.648621   7.459479   6.214343   5.046134   6.332129
    48  H    8.646358   7.581974   6.427118   5.103266   6.789101
    49  Ca   6.832087   6.069928   4.661131   3.457655   4.617205
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349811   0.000000
     8  C    7.474245   6.807075   0.000000
     9  C    7.081378   6.193093   1.553021   0.000000
    10  C    6.204370   5.203963   2.551096   1.504172   0.000000
    11  C    4.885852   3.833773   3.545770   2.637365   1.385871
    12  N    6.899790   5.850917   3.364765   2.561807   1.400897
    13  C    6.233774   5.151135   4.478544   3.699615   2.258901
    14  N    4.926539   3.811290   4.605170   3.776975   2.296550
    15  C    6.126878   6.593593   8.270198   8.792174   7.940068
    16  C    6.283673   6.670781   9.114325   9.435940   8.389601
    17  C    5.330502   5.533009   8.597669   8.684761   7.499458
    18  C    4.225347   4.263404   7.483114   7.454524   6.250986
    19  N    5.826053   5.903917   9.495897   9.405065   8.096493
    20  C    5.204729   5.047222   9.069809   8.767948   7.380336
    21  N    4.146902   3.890082   7.835979   7.527466   6.176153
    22  H    5.459670   5.646500   7.595753   7.309686   7.507555
    23  H    4.541303   4.533798   5.925591   5.673393   5.819940
    24  H    4.263671   4.763704   7.309650   7.217270   7.211314
    25  H    4.366954   4.131005   7.521100   6.788611   6.605376
    26  H    4.070365   4.368136   8.644366   8.109959   7.843870
    27  H    3.231799   2.189473   6.314070   5.353621   4.629786
    28  H    2.124327   3.200481   8.323658   8.079023   7.527719
    29  H    1.079144   2.169744   8.020978   7.750259   6.803145
    30  H    6.712605   6.197837   1.096304   2.200319   2.824630
    31  H    8.265257   7.643995   1.095350   2.183565   3.486247
    32  H    8.010256   7.335024   1.097063   2.208217   2.844734
    33  H    6.783989   5.923106   2.176103   1.095828   2.122599
    34  H    8.057619   7.090828   2.182055   1.098394   2.143310
    35  H    4.140468   3.150721   3.874970   3.053488   2.213927
    36  H    7.899309   6.863944   3.491903   2.851466   2.151543
    37  H    6.857884   5.794793   5.373276   4.670870   3.290434
    38  H    6.214990   6.495265   7.359162   7.940082   7.126999
    39  H    5.323568   5.946604   8.110298   8.592844   7.789794
    40  H    7.068712   7.613087   8.942317   9.594738   8.832199
    41  H    6.527105   7.077136  10.058579  10.361719   9.315175
    42  H    7.260565   7.535172   9.468552   9.831275   8.772693
    43  H    3.842076   3.910011   6.609049   6.685197   5.602787
    44  H    6.729026   6.856455  10.433314  10.367536   9.052317
    45  H    5.763578   5.496459   9.770095   9.334474   7.892687
    46  O    5.084501   4.000582   8.363407   7.327963   5.938006
    47  H    5.335765   4.395013   9.294671   8.263564   6.890945
    48  H    5.855862   4.674034   8.343647   7.192833   5.832259
    49  Ca   3.445928   2.441297   6.705741   5.990809   4.610755
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204758   0.000000
    13  C    2.203615   1.367670   0.000000
    14  N    1.414169   2.227199   1.349255   0.000000
    15  C    7.287045   7.948455   7.340760   6.893288   0.000000
    16  C    7.633782   8.228293   7.398845   6.973771   1.543164
    17  C    6.624821   7.304559   6.327917   5.822608   2.542884
    18  C    5.296129   6.168623   5.202112   4.548275   3.066591
    19  N    7.168802   7.764340   6.624815   6.163355   3.873612
    20  C    6.369413   7.046378   5.810074   5.269223   4.776579
    21  N    5.113620   5.992412   4.827017   4.125272   4.449724
    22  H    6.807697   8.833732   8.988166   7.861875  10.150205
    23  H    5.147739   7.141877   7.331492   6.254095   8.819449
    24  H    6.375890   8.448524   8.459159   7.284522   8.548068
    25  H    5.672889   7.783312   7.700187   6.493431   9.970051
    26  H    6.791221   8.981479   8.764115   7.474482   9.731602
    27  H    3.440570   5.524564   5.156329   3.903478   8.462508
    28  H    6.332706   8.461839   8.016768   6.710801   7.183174
    29  H    5.506654   7.364762   6.599775   5.365215   5.386645
    30  H    3.425122   3.763791   4.631748   4.507791   7.442240
    31  H    4.494367   4.325808   5.507910   5.633346   9.136737
    32  H    3.944368   3.196150   4.334154   4.733016   8.084851
    33  H    2.812777   3.400101   4.358597   4.140637   9.181448
    34  H    3.416076   2.763875   4.043207   4.380072   9.715578
    35  H    1.078809   3.259960   3.231533   2.190306   7.307844
    36  H    3.187471   1.014527   2.123770   3.200028   8.530724
    37  H    3.256323   2.159451   1.079016   2.170826   7.473634
    38  H    6.612294   7.082080   6.572111   6.253943   1.096945
    39  H    7.029587   7.979382   7.396968   6.769989   1.097226
    40  H    8.255151   8.841761   8.305921   7.915021   1.094515
    41  H    8.476306   9.212520   8.345097   7.827863   2.171810
    42  H    8.134956   8.454672   7.630370   7.388891   2.171254
    43  H    4.685209   5.694675   4.911825   4.190514   2.923409
    44  H    8.154250   8.654080   7.500053   7.110842   4.332720
    45  H    6.871766   7.479455   6.168723   5.675348   5.827851
    46  O    4.852074   5.766235   4.585486   3.847770   8.397271
    47  H    5.766287   6.744487   5.554266   4.797052   8.818774
    48  H    4.899165   5.570699   4.460967   3.916500   9.126850
    49  Ca   3.362919   4.651281   3.529891   2.442910   6.275174
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505637   0.000000
    18  C    2.644668   1.386139   0.000000
    19  N    2.558570   1.402200   2.205353   0.000000
    20  C    3.699190   2.259809   2.204235   1.367150   0.000000
    21  N    3.781379   2.297187   1.414791   2.226831   1.349084
    22  H   10.908896  10.279212   9.103854  11.063497  10.492835
    23  H    9.599454   8.947163   7.719256   9.780034   9.215876
    24  H    9.339172   8.820065   7.738873   9.681039   9.255040
    25  H   10.412054   9.481541   8.213669   9.997239   9.176867
    26  H   10.171181   9.357122   8.225687   9.893719   9.206529
    27  H    8.661222   7.513328   6.168085   7.862003   6.879066
    28  H    7.596759   6.935599   5.986241   7.574316   7.139922
    29  H    5.440283   4.550765   3.621723   5.050160   4.592523
    30  H    8.372551   7.925225   6.821764   8.913173   8.563675
    31  H   10.065066   9.610460   8.505958  10.547457  10.139689
    32  H    8.895459   8.441716   7.428156   9.325962   8.973559
    33  H    9.854900   9.072787   7.783342   9.800387   9.113581
    34  H   10.308435   9.530689   8.321130  10.180024   9.500177
    35  H    7.725896   6.736972   5.367083   7.337922   6.545767
    36  H    8.825768   7.976526   6.926592   8.428318   7.768154
    37  H    7.351448   6.255041   5.280447   6.380930   5.566710
    38  H    2.196179   2.829752   3.040599   4.169949   4.902825
    39  H    2.196495   2.828670   3.034006   4.173783   4.905113
    40  H    2.174073   3.478838   4.147421   4.709315   5.738417
    41  H    1.099800   2.137746   3.330349   2.852064   4.073756
    42  H    1.099641   2.137422   3.333708   2.845363   4.069136
    43  H    3.063671   2.213625   1.078943   3.260567   3.232521
    44  H    2.843751   2.152598   3.188147   1.014704   2.123574
    45  H    4.668594   3.291138   3.257126   2.158364   1.079027
    46  O    7.845368   6.354738   5.345607   5.918442   4.567008
    47  H    8.157284   6.657576   5.760942   6.076476   4.717084
    48  H    8.608070   7.127026   6.101270   6.696882   5.352686
    49  Ca   5.997037   4.609166   3.359085   4.650763   3.529795
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.265414   0.000000
    23  H    7.926482   1.773656   0.000000
    24  H    8.062067   1.768563   1.776963   0.000000
    25  H    8.005735   2.500245   2.541183   3.101980   0.000000
    26  H    8.129949   2.502596   3.098683   2.554117   1.756712
    27  H    5.701788   4.827141   3.788755   4.655731   2.809331
    28  H    6.149142   4.205891   3.883406   2.844741   3.854578
    29  H    3.677707   6.327913   5.430464   4.966248   5.405920
    30  H    7.301316   6.947523   5.245493   6.476819   7.029008
    31  H    8.892779   7.700953   6.143757   7.577382   7.870247
    32  H    7.820313   8.608896   6.906567   8.209115   8.467930
    33  H    7.825028   6.384900   4.831986   6.474315   5.912149
    34  H    8.310414   8.139906   6.578031   8.189421   7.542555
    35  H    5.234003   5.756884   4.120677   5.334453   4.641967
    36  H    6.789756   9.657685   7.963530   9.319291   8.685616
    37  H    4.791579   9.992569   8.350249   9.409496   8.620328
    38  H    4.409453   9.998474   8.545761   8.484380   9.809617
    39  H    4.406983   9.230647   7.988957   7.585124   9.138925
    40  H    5.513527  10.850659   9.565860   9.208317  10.846994
    41  H    4.332995  11.236732  10.051447   9.610877  10.771976
    42  H    4.332916  11.864655  10.490834  10.323635  11.336231
    43  H    2.191763   8.302125   6.858340   6.925740   7.604801
    44  H    3.199888  12.010409  10.759072  10.599106  10.946057
    45  H    2.171131  11.079636   9.855482   9.930929   9.571736
    46  O    4.064541   9.133858   8.012647   8.615919   7.030584
    47  H    4.420100   9.525634   8.534815   9.000515   7.351707
    48  H    4.851054   9.491603   8.354125   9.119036   7.326153
    49  Ca   2.439884   7.847741   6.502008   7.023605   6.211932
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.878579   0.000000
    28  H    2.810534   4.217403   0.000000
    29  H    4.935544   4.247622   2.556971   0.000000
    30  H    7.982934   5.936677   7.460020   7.212243   0.000000
    31  H    9.025793   6.986832   8.916004   8.856327   1.774405
    32  H    9.550723   7.037583   9.017265   8.452972   1.776471
    33  H    7.302492   4.809842   7.571046   7.560592   2.535596
    34  H    8.968046   6.096598   9.094272   8.742187   3.097732
    35  H    5.731339   2.597735   5.392715   4.887983   3.545624
    36  H    9.927765   6.493701   9.440948   8.340459   4.103183
    37  H    9.633187   5.975913   8.757526   7.109771   5.559705
    38  H    9.755417   8.189136   7.381230   5.626405   6.584267
    39  H    8.790353   7.843312   6.192499   4.573301   7.202087
    40  H   10.535688   9.469888   7.944276   6.305814   8.097642
    41  H   10.362286   9.166302   7.679828   5.576042   9.270820
    42  H   11.179444   9.456932   8.652347   6.454622   8.803000
    43  H    7.660247   5.707914   5.467099   3.378948   5.874779
    44  H   10.782716   8.828859   8.411517   5.900255   9.859560
    45  H    9.638032   7.195888   7.730025   5.217051   9.335960
    46  O    7.690817   4.392405   7.030219   5.369645   8.199856
    47  H    7.867576   4.892061   7.204526   5.546762   9.092180
    48  H    8.165943   4.670204   7.751894   6.229840   8.306855
    49  Ca   6.740108   3.578672   5.531322   3.658897   6.329235
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770253   0.000000
    33  H    2.499288   3.098481   0.000000
    34  H    2.500111   2.554952   1.756256   0.000000
    35  H    4.707270   4.486589   2.854086   3.948094   0.000000
    36  H    4.338013   3.085132   3.826792   2.719590   4.216977
    37  H    6.397643   5.073042   5.391182   4.893220   4.248581
    38  H    8.231952   7.097894   8.409629   8.825281   6.739235
    39  H    8.943286   8.070521   8.856572   9.579228   6.892579
    40  H    9.748368   8.714580   9.999206  10.512318   8.272396
    41  H   10.992987   9.895199  10.715671  11.264525   8.478422
    42  H   10.427370   9.127178  10.351069  10.636251   8.352673
    43  H    7.596939   6.614607   6.978125   7.612220   4.679567
    44  H   11.485370  10.216291  10.790241  11.120847   8.346244
    45  H   10.848673   9.676963   9.669897   9.999116   7.079316
    46  O    9.331599   8.572305   7.394695   7.795843   4.981415
    47  H   10.256221   9.523942   8.282383   8.743696   5.808025
    48  H    9.282195   8.535820   7.281137   7.531202   5.141464
    49  Ca   7.717774   6.913819   6.111008   6.707293   3.403540
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.552886   0.000000
    38  H    7.600545   6.716374   0.000000
    39  H    8.650496   7.661296   1.783768   0.000000
    40  H    9.367096   8.426561   1.768225   1.768080   0.000000
    41  H    9.849342   8.307247   3.093064   2.536197   2.489622
    42  H    8.950864   7.453823   2.533931   3.092995   2.490644
    43  H    6.474415   5.186478   2.702393   2.696824   4.005763
    44  H    9.272489   7.169955   4.735485   4.742997   5.001297
    45  H    8.182204   5.816291   5.959874   5.964301   6.761753
    46  O    6.578876   4.571677   8.187169   8.203701   9.486249
    47  H    7.554952   5.498912   8.715440   8.598337   9.895813
    48  H    6.304527   4.396746   8.832099   8.974832  10.215398
    49  Ca   5.587934   3.819639   6.006120   6.016740   7.368827
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760478   0.000000
    43  H    3.810012   3.811191   0.000000
    44  H    2.895080   2.882851   4.217548   0.000000
    45  H    4.948993   4.942036   4.249947   2.551712   0.000000
    46  O    8.345987   8.327131   5.647852   6.652793   4.252160
    47  H    8.547017   8.660627   6.166783   6.723435   4.240544
    48  H    9.169679   9.028990   6.352698   7.416938   5.005778
    49  Ca   6.602340   6.589792   3.399356   5.588327   3.821844
                   46         47         48         49
    46  O    0.000000
    47  H    0.978905   0.000000
    48  H    0.978827   1.589455   0.000000
    49  Ca   2.382422   3.070758   3.044789   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.231436   -3.434505   -1.709227
      2          6           0        3.761702   -3.725607   -0.257585
      3          6           0        2.422908   -3.118542    0.056493
      4          6           0        2.058991   -2.013537    0.810683
      5          7           0        1.216509   -3.598966   -0.470426
      6          6           0        0.188560   -2.804813   -0.043175
      7          7           0        0.662470   -1.815425    0.743278
      8          6           0        3.372909    3.449369   -2.614062
      9          6           0        3.728134    3.233627   -1.117684
     10          6           0        2.526643    2.937967   -0.262383
     11          6           0        1.965406    1.742103    0.156617
     12          7           0        1.677612    3.925867    0.253089
     13          6           0        0.660085    3.331663    0.947411
     14          7           0        0.796260    1.989747    0.912689
     15          6           0       -4.049035   -0.081863   -3.531292
     16          6           0       -5.011056   -0.113854   -2.325121
     17          6           0       -4.295933   -0.086866   -1.000427
     18          6           0       -2.950765   -0.046666   -0.668331
     19          7           0       -4.962902   -0.097583    0.232943
     20          6           0       -4.044624   -0.064504    1.245254
     21          7           0       -2.795027   -0.032613    0.737792
     22          1           0        5.216460   -3.882421   -1.878109
     23          1           0        4.312684   -2.356354   -1.890857
     24          1           0        3.544415   -3.856511   -2.453789
     25          1           0        4.496020   -3.326545    0.450666
     26          1           0        3.729720   -4.811219   -0.092072
     27          1           0        2.705755   -1.379981    1.398389
     28          1           0        1.123864   -4.413977   -1.067170
     29          1           0       -0.844864   -2.970825   -0.305905
     30          1           0        2.890731    2.560705   -3.037928
     31          1           0        4.284272    3.648837   -3.188015
     32          1           0        2.698319    4.303436   -2.752069
     33          1           0        4.430221    2.396849   -1.029852
     34          1           0        4.252525    4.118629   -0.732645
     35          1           0        2.321215    0.744165   -0.046728
     36          1           0        1.804388    4.925428    0.134461
     37          1           0       -0.124570    3.882993    1.442008
     38          1           0       -3.443035    0.832477   -3.537132
     39          1           0       -3.378173   -0.950106   -3.532997
     40          1           0       -4.621349   -0.105167   -4.463964
     41          1           0       -5.636958   -1.016418   -2.381567
     42          1           0       -5.697718    0.743009   -2.384220
     43          1           0       -2.110351   -0.014856   -1.344208
     44          1           0       -5.970283   -0.122963    0.351951
     45          1           0       -4.312162   -0.063301    2.290587
     46          8           0       -0.446933    0.142625    4.050833
     47          1           0       -0.829398   -0.514565    4.667335
     48          1           0        0.060025    0.799175    4.570485
     49         20           0       -0.544146    0.093374    1.670905
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1819081      0.1323738      0.1081834
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1878.1039967057 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12398 LenP2D=   47851.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000483   -0.000691   -0.001349 Ang=   0.18 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11916897     A.U. after    9 cycles
            NFock=  9  Conv=0.81D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12398 LenP2D=   47851.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000041785   -0.000037891    0.000012650
      3        6          -0.000189238    0.000237705   -0.000091343
      4        6          -0.000021917   -0.000045383   -0.000111917
      5        7           0.000205648    0.000008878    0.000024153
      6        6          -0.000204397   -0.000177097    0.000076081
      7        7           0.000607795    0.000045103   -0.000122460
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000050524    0.000095602    0.000058665
     10        6          -0.000131010   -0.000408637    0.000189658
     11        6           0.000005608    0.000323685   -0.000016014
     12        7           0.000221319    0.000135352   -0.000220215
     13        6           0.000030799    0.000117494   -0.000043275
     14        7           0.000080586   -0.000565440   -0.000050376
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000056054    0.000006627    0.000054526
     17        6          -0.000236285    0.000016857    0.000140101
     18        6           0.000067527   -0.000029345    0.000031204
     19        7           0.000065607   -0.000058749   -0.000048344
     20        6           0.000070166   -0.000030742    0.000072298
     21        7          -0.000442594    0.000366382   -0.000367695
     22        1          -0.000001746    0.000009878    0.000024749
     23        1          -0.000000629   -0.000001633   -0.000008396
     24        1           0.000013855    0.000004376    0.000008494
     25        1          -0.000025771   -0.000021200    0.000005562
     26        1          -0.000008508    0.000006102   -0.000014970
     27        1          -0.000025149    0.000022823    0.000023072
     28        1          -0.000021574    0.000000082   -0.000004692
     29        1           0.000008647    0.000016264   -0.000026493
     30        1           0.000011602   -0.000003161   -0.000007745
     31        1           0.000008372   -0.000005239    0.000001666
     32        1           0.000014773   -0.000005411    0.000012243
     33        1          -0.000017277   -0.000002486    0.000012433
     34        1           0.000021667   -0.000017023   -0.000048907
     35        1           0.000008807   -0.000033355   -0.000009132
     36        1          -0.000042642   -0.000000876    0.000017993
     37        1           0.000051226    0.000001296    0.000039625
     38        1          -0.000015299    0.000009703    0.000008026
     39        1          -0.000016124    0.000008200    0.000013314
     40        1          -0.000009430    0.000005649    0.000007807
     41        1           0.000008812    0.000018066   -0.000027706
     42        1          -0.000018832    0.000033222   -0.000017280
     43        1          -0.000009784   -0.000010674    0.000016854
     44        1          -0.000013103   -0.000047343   -0.000017797
     45        1          -0.000003226    0.000006693   -0.000005099
     46        8          -0.000345300   -0.000699128   -0.000696339
     47        1          -0.000035497   -0.000002047    0.000031200
     48        1           0.000165762    0.000487529   -0.000144010
     49       20           0.000030562    0.000264553    0.001352330
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001352330 RMS     0.000190049

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000856061 RMS     0.000096142
 Search for a local minimum.
 Step number  30 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   24   25   26   27
                                                     28   29   30
 DE= -2.37D-05 DEPred=-1.15D-05 R= 2.07D+00
 TightC=F SS=  1.41D+00  RLast= 1.10D-01 DXNew= 3.6199D+00 3.2970D-01
 Trust test= 2.07D+00 RLast= 1.10D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00064   0.00136   0.00229   0.00230   0.00231
     Eigenvalues ---    0.00288   0.00445   0.00756   0.00848   0.01402
     Eigenvalues ---    0.01460   0.01573   0.01803   0.01848   0.01855
     Eigenvalues ---    0.01893   0.01910   0.01988   0.02100   0.02239
     Eigenvalues ---    0.02278   0.02285   0.02542   0.02772   0.02793
     Eigenvalues ---    0.03048   0.03508   0.03803   0.04003   0.04006
     Eigenvalues ---    0.04105   0.04203   0.04549   0.04765   0.05317
     Eigenvalues ---    0.05328   0.05331   0.05344   0.05352   0.05398
     Eigenvalues ---    0.05546   0.05549   0.05568   0.06948   0.08267
     Eigenvalues ---    0.08841   0.09367   0.09469   0.09481   0.09852
     Eigenvalues ---    0.10803   0.10929   0.11712   0.12360   0.12904
     Eigenvalues ---    0.12936   0.12985   0.15073   0.15551   0.15983
     Eigenvalues ---    0.15995   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16004   0.16005   0.16010
     Eigenvalues ---    0.16011   0.16019   0.16029   0.16049   0.16110
     Eigenvalues ---    0.16266   0.16761   0.19067   0.20256   0.20735
     Eigenvalues ---    0.22070   0.22593   0.22792   0.23173   0.23401
     Eigenvalues ---    0.23447   0.23960   0.24189   0.24723   0.24917
     Eigenvalues ---    0.27192   0.27426   0.27993   0.28450   0.31939
     Eigenvalues ---    0.32096   0.32431   0.33710   0.33722   0.33782
     Eigenvalues ---    0.33794   0.33874   0.33910   0.34021   0.34028
     Eigenvalues ---    0.34095   0.34100   0.34114   0.34215   0.34237
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36136   0.36242
     Eigenvalues ---    0.36323   0.36365   0.36408   0.39312   0.39379
     Eigenvalues ---    0.40401   0.42673   0.42796   0.43030   0.45266
     Eigenvalues ---    0.45420   0.45526   0.45577   0.45655   0.47046
     Eigenvalues ---    0.49040   0.49465   0.49750   0.52835   0.53380
     Eigenvalues ---    0.54360   0.54795   0.584781000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-5.97528310D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.22048   -0.98230   -0.80043    0.50932    0.05294
 Iteration  1 RMS(Cart)=  0.01989698 RMS(Int)=  0.00021505
 Iteration  2 RMS(Cart)=  0.00026544 RMS(Int)=  0.00000796
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00000796
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00003   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00004   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00011   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00001   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00007   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00006   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.93526  -0.00001  -0.00017   0.00004  -0.00013   2.93513
    R2        2.06959   0.00001   0.00001   0.00001   0.00002   2.06961
    R3        2.07182   0.00000  -0.00001  -0.00002  -0.00002   2.07180
    R4        2.07393   0.00001  -0.00003   0.00001  -0.00002   2.07392
    R5        2.84059  -0.00003   0.00018   0.00000   0.00019   2.84078
    R6        2.07017   0.00001  -0.00003   0.00002  -0.00001   2.07016
    R7        2.07610  -0.00001   0.00004  -0.00002   0.00002   2.07612
    R8        2.62003  -0.00012   0.00022  -0.00019   0.00004   2.62007
    R9        2.64821   0.00015   0.00017   0.00010   0.00027   2.64848
   R10        2.66851   0.00003  -0.00039   0.00018  -0.00020   2.66830
   R11        2.03976   0.00002  -0.00002   0.00001  -0.00001   2.03975
   R12        2.58409  -0.00010   0.00006  -0.00009  -0.00003   2.58406
   R13        1.91686  -0.00001   0.00000  -0.00002  -0.00002   1.91684
   R14        2.55077   0.00000   0.00001   0.00004   0.00005   2.55083
   R15        2.03929   0.00000  -0.00001   0.00004   0.00003   2.03932
   R16        4.61338  -0.00037   0.00117  -0.00120  -0.00002   4.61336
   R17        2.93479  -0.00005   0.00045  -0.00011   0.00035   2.93514
   R18        2.07171   0.00001   0.00000   0.00000   0.00000   2.07172
   R19        2.06991  -0.00001   0.00000   0.00001   0.00001   2.06992
   R20        2.07315   0.00000  -0.00008   0.00001  -0.00007   2.07308
   R21        2.84247   0.00004   0.00003   0.00014   0.00017   2.84264
   R22        2.07081   0.00002  -0.00007   0.00004  -0.00003   2.07078
   R23        2.07566  -0.00001  -0.00012  -0.00001  -0.00013   2.07553
   R24        2.61892  -0.00015   0.00027  -0.00023   0.00004   2.61895
   R25        2.64731   0.00027   0.00014   0.00017   0.00030   2.64761
   R26        2.67239   0.00000  -0.00029   0.00023  -0.00006   2.67234
   R27        2.03865   0.00002  -0.00002   0.00001  -0.00001   2.03865
   R28        2.58452  -0.00007  -0.00011  -0.00005  -0.00017   2.58435
   R29        1.91718   0.00000  -0.00002  -0.00002  -0.00004   1.91714
   R30        2.54972   0.00011  -0.00020   0.00003  -0.00017   2.54955
   R31        2.03904   0.00001  -0.00005   0.00004  -0.00001   2.03903
   R32        4.61643  -0.00042  -0.00013  -0.00149  -0.00162   4.61481
   R33        2.91616  -0.00006  -0.00008  -0.00005  -0.00014   2.91602
   R34        2.07293   0.00002  -0.00002   0.00000  -0.00003   2.07290
   R35        2.07346   0.00001   0.00001   0.00002   0.00003   2.07349
   R36        2.06833   0.00000   0.00001   0.00000   0.00002   2.06835
   R37        2.84524   0.00003  -0.00008   0.00008   0.00000   2.84524
   R38        2.07832  -0.00001   0.00006  -0.00002   0.00003   2.07835
   R39        2.07802   0.00002   0.00007  -0.00002   0.00006   2.07808
   R40        2.61942  -0.00007   0.00069  -0.00015   0.00053   2.61996
   R41        2.64977   0.00008  -0.00124   0.00038  -0.00086   2.64892
   R42        2.67357   0.00008  -0.00108   0.00023  -0.00084   2.67273
   R43        2.03891   0.00002  -0.00010   0.00002  -0.00008   2.03882
   R44        2.58354  -0.00004   0.00072  -0.00024   0.00049   2.58403
   R45        1.91751   0.00000   0.00001   0.00001   0.00002   1.91753
   R46        2.54940   0.00001  -0.00009   0.00013   0.00005   2.54945
   R47        2.03907   0.00000  -0.00003   0.00002  -0.00001   2.03906
   R48        4.61071  -0.00047  -0.00292  -0.00083  -0.00375   4.60696
   R49        1.84986  -0.00002  -0.00022   0.00008  -0.00014   1.84972
   R50        1.84971   0.00028  -0.00023   0.00017  -0.00006   1.84966
   R51        4.50212   0.00086   0.00484   0.00159   0.00644   4.50856
    A1        1.91714   0.00004  -0.00007   0.00008   0.00002   1.91716
    A2        1.94071  -0.00002   0.00000  -0.00007  -0.00007   1.94064
    A3        1.95267   0.00000  -0.00015   0.00000  -0.00015   1.95252
    A4        1.88599  -0.00001  -0.00003   0.00001  -0.00002   1.88596
    A5        1.87670  -0.00001   0.00032  -0.00002   0.00030   1.87699
    A6        1.88824   0.00000  -0.00005   0.00001  -0.00005   1.88819
    A7        1.97027  -0.00014   0.00034  -0.00017   0.00018   1.97045
    A8        1.91053   0.00003   0.00006  -0.00003   0.00003   1.91055
    A9        1.91218   0.00006  -0.00023   0.00006  -0.00018   1.91200
   A10        1.89105   0.00007   0.00035   0.00013   0.00047   1.89152
   A11        1.91949   0.00003  -0.00049   0.00005  -0.00045   1.91904
   A12        1.85675  -0.00003  -0.00004  -0.00003  -0.00006   1.85669
   A13        2.30407   0.00011   0.00092   0.00004   0.00096   2.30503
   A14        2.15282  -0.00011  -0.00099   0.00017  -0.00082   2.15199
   A15        1.82534   0.00000   0.00006  -0.00021  -0.00016   1.82518
   A16        1.92349  -0.00001  -0.00003   0.00006   0.00004   1.92353
   A17        2.22270  -0.00001   0.00023  -0.00014   0.00010   2.22280
   A18        2.13675   0.00003  -0.00024   0.00009  -0.00015   2.13660
   A19        1.90770   0.00000  -0.00022   0.00034   0.00012   1.90782
   A20        2.18374  -0.00002  -0.00009  -0.00019  -0.00028   2.18346
   A21        2.19170   0.00002   0.00030  -0.00015   0.00015   2.19185
   A22        1.92176  -0.00002   0.00010  -0.00029  -0.00019   1.92156
   A23        2.15852   0.00004  -0.00015   0.00025   0.00010   2.15862
   A24        2.20288  -0.00002   0.00005   0.00005   0.00010   2.20298
   A25        1.84647   0.00003   0.00010   0.00010   0.00019   1.84666
   A26        2.18996  -0.00042   0.00364  -0.00015   0.00350   2.19346
   A27        2.24077   0.00039  -0.00383   0.00012  -0.00371   2.23705
   A28        1.93963  -0.00001  -0.00029  -0.00001  -0.00030   1.93933
   A29        1.91757   0.00001  -0.00009   0.00015   0.00007   1.91764
   A30        1.94981   0.00002  -0.00022   0.00003  -0.00019   1.94961
   A31        1.88701   0.00000   0.00007  -0.00005   0.00002   1.88703
   A32        1.88806  -0.00001   0.00032  -0.00013   0.00020   1.88826
   A33        1.87962  -0.00001   0.00023   0.00000   0.00023   1.87985
   A34        1.97412   0.00013  -0.00127   0.00040  -0.00087   1.97325
   A35        1.90694  -0.00005  -0.00004  -0.00005  -0.00008   1.90686
   A36        1.91244   0.00001   0.00012  -0.00001   0.00011   1.91254
   A37        1.89241  -0.00002   0.00084   0.00004   0.00088   1.89329
   A38        1.91813  -0.00009   0.00011  -0.00027  -0.00015   1.91798
   A39        1.85592   0.00002   0.00035  -0.00015   0.00020   1.85612
   A40        2.29830   0.00014   0.00154  -0.00001   0.00154   2.29983
   A41        2.15882  -0.00009  -0.00170   0.00034  -0.00137   2.15745
   A42        1.82536  -0.00004   0.00001  -0.00027  -0.00026   1.82510
   A43        1.92340   0.00007  -0.00010   0.00013   0.00003   1.92343
   A44        2.22390  -0.00001  -0.00007  -0.00012  -0.00019   2.22372
   A45        2.13582  -0.00006   0.00016  -0.00002   0.00014   2.13596
   A46        1.90850  -0.00001  -0.00017   0.00036   0.00019   1.90869
   A47        2.18466  -0.00004  -0.00022  -0.00023  -0.00045   2.18421
   A48        2.19000   0.00004   0.00036  -0.00013   0.00023   2.19022
   A49        1.92192  -0.00003   0.00015  -0.00030  -0.00013   1.92178
   A50        2.15524   0.00002  -0.00003   0.00021   0.00017   2.15541
   A51        2.20603   0.00001  -0.00012   0.00009  -0.00004   2.20599
   A52        1.84560   0.00000   0.00011   0.00007   0.00017   1.84577
   A53        2.07559   0.00021  -0.00034  -0.00066  -0.00100   2.07458
   A54        2.35844  -0.00021  -0.00040   0.00050   0.00006   2.35850
   A55        1.94533   0.00000   0.00006  -0.00006  -0.00001   1.94532
   A56        1.94547   0.00002   0.00021   0.00001   0.00022   1.94569
   A57        1.91732   0.00001  -0.00031   0.00014  -0.00017   1.91714
   A58        1.89843  -0.00002   0.00010  -0.00007   0.00003   1.89846
   A59        1.87767  -0.00001   0.00015   0.00005   0.00020   1.87787
   A60        1.87710  -0.00001  -0.00022  -0.00006  -0.00028   1.87681
   A61        1.97275   0.00003  -0.00001   0.00006   0.00005   1.97280
   A62        1.90888   0.00000   0.00013  -0.00010   0.00003   1.90891
   A63        1.90829   0.00001  -0.00014   0.00013  -0.00002   1.90827
   A64        1.90728  -0.00001   0.00032  -0.00008   0.00024   1.90752
   A65        1.90700  -0.00003   0.00000  -0.00009  -0.00008   1.90692
   A66        1.85599   0.00001  -0.00032   0.00008  -0.00024   1.85575
   A67        2.30802   0.00014  -0.00182   0.00062  -0.00120   2.30682
   A68        2.15057  -0.00014   0.00167  -0.00067   0.00100   2.15156
   A69        1.82460   0.00001   0.00015   0.00005   0.00020   1.82480
   A70        1.92328   0.00000  -0.00025   0.00005  -0.00020   1.92308
   A71        2.22267   0.00000  -0.00020   0.00015  -0.00005   2.22261
   A72        2.13714   0.00000   0.00045  -0.00020   0.00025   2.13739
   A73        1.90883  -0.00001   0.00012  -0.00016  -0.00004   1.90878
   A74        2.18411   0.00003   0.00071  -0.00008   0.00063   2.18474
   A75        2.19025  -0.00002  -0.00083   0.00024  -0.00059   2.18966
   A76        1.92217   0.00001  -0.00052   0.00025  -0.00027   1.92190
   A77        2.15415   0.00000  -0.00031   0.00005  -0.00026   2.15389
   A78        2.20687  -0.00001   0.00083  -0.00030   0.00053   2.20739
   A79        1.84591  -0.00001   0.00050  -0.00019   0.00031   1.84621
   A80        2.07392  -0.00011   0.00487   0.00081   0.00565   2.07957
   A81        2.36295   0.00012  -0.00560  -0.00066  -0.00628   2.35668
   A82        1.89475   0.00010   0.00132  -0.00002   0.00129   1.89604
   A83        2.21343   0.00009  -0.00626  -0.00044  -0.00671   2.20673
   A84        2.17164  -0.00017   0.00418   0.00037   0.00454   2.17618
   A85        1.79038   0.00012   0.00564   0.00103   0.00670   1.79709
   A86        1.84447   0.00004   0.00056  -0.00021   0.00035   1.84482
   A87        1.95581  -0.00003  -0.00747  -0.00304  -0.01052   1.94529
   A88        2.01260  -0.00012  -0.00278  -0.00036  -0.00316   2.00944
   A89        1.84586   0.00005   0.00015   0.00155   0.00173   1.84759
   A90        2.00507  -0.00004   0.00361   0.00082   0.00444   2.00951
    D1        3.12367   0.00001   0.00121   0.00020   0.00140   3.12507
    D2        1.01579   0.00000   0.00050   0.00017   0.00066   1.01645
    D3       -1.01403  -0.00001   0.00064   0.00018   0.00082  -1.01321
    D4        1.03686   0.00001   0.00129   0.00018   0.00147   1.03833
    D5       -1.07102   0.00000   0.00058   0.00015   0.00073  -1.07029
    D6       -3.10084  -0.00001   0.00072   0.00016   0.00089  -3.09995
    D7       -1.07669   0.00002   0.00146   0.00022   0.00169  -1.07500
    D8        3.09862   0.00001   0.00075   0.00019   0.00095   3.09956
    D9        1.06880   0.00000   0.00090   0.00020   0.00111   1.06990
   D10       -1.83398   0.00001   0.00951  -0.00060   0.00889  -1.82509
   D11        1.25282   0.00001   0.00889  -0.00060   0.00829   1.26110
   D12        0.28496   0.00000   0.01004  -0.00066   0.00938   0.29434
   D13       -2.91142  -0.00001   0.00942  -0.00066   0.00877  -2.90266
   D14        2.30779   0.00002   0.00993  -0.00060   0.00933   2.31712
   D15       -0.88860   0.00001   0.00931  -0.00059   0.00872  -0.87988
   D16        3.08918  -0.00006  -0.00076   0.00004  -0.00071   3.08847
   D17       -0.07583   0.00001  -0.00237   0.00089  -0.00148  -0.07731
   D18       -0.00512  -0.00005  -0.00019   0.00003  -0.00016  -0.00528
   D19        3.11305   0.00002  -0.00181   0.00088  -0.00093   3.11212
   D20       -3.09767   0.00002   0.00066  -0.00045   0.00019  -3.09747
   D21        0.05383   0.00001   0.00170  -0.00032   0.00138   0.05521
   D22        0.00186   0.00002   0.00021  -0.00045  -0.00024   0.00163
   D23       -3.12982   0.00001   0.00126  -0.00031   0.00096  -3.12887
   D24        0.00650   0.00006   0.00010   0.00040   0.00049   0.00700
   D25       -3.02567   0.00003   0.00133  -0.00029   0.00104  -3.02463
   D26       -3.11304   0.00000   0.00161  -0.00040   0.00122  -3.11182
   D27        0.13798  -0.00003   0.00285  -0.00108   0.00176   0.13974
   D28        0.00220   0.00002  -0.00016   0.00073   0.00056   0.00276
   D29       -3.13276  -0.00002  -0.00033   0.00038   0.00005  -3.13271
   D30        3.13383   0.00003  -0.00122   0.00059  -0.00064   3.13319
   D31       -0.00113  -0.00001  -0.00139   0.00024  -0.00115  -0.00228
   D32       -0.00523  -0.00004   0.00004  -0.00068  -0.00064  -0.00587
   D33        3.02267  -0.00009  -0.00062   0.00001  -0.00059   3.02208
   D34        3.12952   0.00000   0.00021  -0.00032  -0.00011   3.12941
   D35       -0.12577  -0.00005  -0.00044   0.00037  -0.00006  -0.12583
   D36        0.81467   0.00004  -0.00498   0.00106  -0.00392   0.81074
   D37        2.92960  -0.00003  -0.00526   0.00104  -0.00421   2.92539
   D38       -1.15754  -0.00007  -0.00510  -0.00002  -0.00509  -1.16264
   D39       -2.19247   0.00005  -0.00386   0.00023  -0.00365  -2.19612
   D40       -0.07753  -0.00002  -0.00415   0.00021  -0.00394  -0.08147
   D41        2.11851  -0.00006  -0.00399  -0.00085  -0.00483   2.11368
   D42       -1.04268  -0.00001   0.00011  -0.00030  -0.00020  -1.04288
   D43        1.06696   0.00001   0.00031  -0.00002   0.00029   1.06724
   D44        3.09388   0.00001   0.00077  -0.00023   0.00053   3.09442
   D45       -3.13036  -0.00001   0.00026  -0.00034  -0.00008  -3.13044
   D46       -1.02071   0.00001   0.00046  -0.00006   0.00040  -1.02031
   D47        1.00621   0.00001   0.00092  -0.00027   0.00065   1.00686
   D48        1.06789  -0.00002   0.00017  -0.00045  -0.00029   1.06761
   D49       -3.10565   0.00000   0.00037  -0.00017   0.00020  -3.10545
   D50       -1.07872   0.00000   0.00083  -0.00039   0.00044  -1.07828
   D51        1.65468   0.00000  -0.00941  -0.00138  -0.01079   1.64389
   D52       -1.44005  -0.00003  -0.00430  -0.00339  -0.00768  -1.44773
   D53       -0.46319  -0.00001  -0.00913  -0.00161  -0.01074  -0.47392
   D54        2.72527  -0.00003  -0.00401  -0.00361  -0.00762   2.71764
   D55       -2.48505   0.00003  -0.01007  -0.00131  -0.01138  -2.49643
   D56        0.70340   0.00001  -0.00496  -0.00331  -0.00827   0.69514
   D57       -3.10077  -0.00006   0.00371  -0.00040   0.00331  -3.09746
   D58        0.02855  -0.00001   0.00309  -0.00070   0.00239   0.03094
   D59        0.00054  -0.00004  -0.00073   0.00133   0.00060   0.00114
   D60        3.12985   0.00000  -0.00135   0.00104  -0.00032   3.12953
   D61        3.10627   0.00005  -0.00331   0.00082  -0.00248   3.10378
   D62       -0.04310   0.00002  -0.00775   0.00164  -0.00610  -0.04920
   D63        0.00083   0.00002   0.00059  -0.00072  -0.00014   0.00070
   D64        3.13465   0.00000  -0.00385   0.00009  -0.00376   3.13089
   D65       -0.00170   0.00004   0.00061  -0.00145  -0.00085  -0.00255
   D66        3.06273   0.00003  -0.00631  -0.00246  -0.00878   3.05395
   D67       -3.13175   0.00000   0.00119  -0.00118   0.00002  -3.13173
   D68       -0.06732  -0.00001  -0.00572  -0.00218  -0.00791  -0.07524
   D69       -0.00197   0.00000  -0.00023  -0.00017  -0.00040  -0.00237
   D70        3.13914   0.00000   0.00032   0.00022   0.00054   3.13968
   D71       -3.13576   0.00003   0.00422  -0.00098   0.00324  -3.13252
   D72        0.00536   0.00003   0.00478  -0.00060   0.00418   0.00954
   D73        0.00222  -0.00003  -0.00022   0.00097   0.00075   0.00296
   D74       -3.04360  -0.00004   0.00838   0.00230   0.01068  -3.03292
   D75       -3.13888  -0.00003  -0.00080   0.00057  -0.00022  -3.13911
   D76        0.09849  -0.00005   0.00780   0.00191   0.00971   0.10820
   D77       -0.02299  -0.00005  -0.00667   0.00134  -0.00533  -0.02832
   D78       -2.01833  -0.00012  -0.00956   0.00112  -0.00844  -2.02677
   D79        2.02899  -0.00001  -0.01247  -0.00098  -0.01343   2.01556
   D80        3.01325  -0.00004  -0.01610  -0.00009  -0.01619   2.99705
   D81        1.01791  -0.00011  -0.01899  -0.00031  -0.01930   0.99861
   D82       -1.21796   0.00000  -0.02190  -0.00241  -0.02429  -1.24225
   D83       -1.06394   0.00001   0.00058  -0.00003   0.00055  -1.06339
   D84        3.09014   0.00000   0.00009   0.00010   0.00019   3.09033
   D85        1.06437  -0.00001   0.00048  -0.00001   0.00047   1.06484
   D86        1.06090   0.00000   0.00090  -0.00016   0.00074   1.06164
   D87       -1.06821   0.00000   0.00041  -0.00002   0.00038  -1.06782
   D88       -3.09397  -0.00001   0.00080  -0.00014   0.00066  -3.09331
   D89        3.13976   0.00001   0.00056  -0.00014   0.00042   3.14018
   D90        1.01065   0.00001   0.00006   0.00000   0.00006   1.01071
   D91       -1.01511  -0.00001   0.00046  -0.00012   0.00034  -1.01477
   D92       -0.00725   0.00002  -0.00867  -0.00222  -0.01089  -0.01814
   D93        3.13232   0.00003  -0.00932  -0.00178  -0.01111   3.12120
   D94        2.12275   0.00003  -0.00828  -0.00236  -0.01064   2.11211
   D95       -1.02087   0.00004  -0.00894  -0.00193  -0.01087  -1.03174
   D96       -2.13629   0.00002  -0.00848  -0.00236  -0.01084  -2.14713
   D97        1.00328   0.00002  -0.00914  -0.00193  -0.01107   0.99221
   D98        3.13955  -0.00002  -0.00100   0.00012  -0.00088   3.13867
   D99        0.01284  -0.00002  -0.00089   0.00012  -0.00076   0.01208
   D100      -0.00029  -0.00002  -0.00043  -0.00026  -0.00068  -0.00097
   D101      -3.12700  -0.00002  -0.00033  -0.00025  -0.00056  -3.12757
   D102      -3.13969   0.00002   0.00103  -0.00019   0.00084  -3.13884
   D103      -0.00122   0.00002   0.00068   0.00042   0.00111  -0.00012
   D104       0.00036   0.00003   0.00053   0.00014   0.00067   0.00102
   D105       3.13882   0.00003   0.00018   0.00075   0.00093   3.13975
   D106       0.00012   0.00002   0.00019   0.00027   0.00045   0.00057
   D107      -3.11534  -0.00003   0.00741   0.00182   0.00927  -3.10607
   D108       3.12770   0.00001   0.00008   0.00027   0.00034   3.12803
   D109       0.01223  -0.00003   0.00731   0.00181   0.00916   0.02139
   D110      -0.00030  -0.00002  -0.00044   0.00002  -0.00042  -0.00071
   D111       3.13962   0.00000   0.00026   0.00032   0.00059   3.14021
   D112      -3.13875  -0.00002  -0.00009  -0.00059  -0.00068  -3.13943
   D113       0.00117   0.00000   0.00060  -0.00029   0.00032   0.00149
   D114       0.00011   0.00000   0.00016  -0.00018  -0.00002   0.00009
   D115       3.10911   0.00005  -0.00858  -0.00207  -0.01061   3.09849
   D116      -3.13974  -0.00002  -0.00057  -0.00049  -0.00106  -3.14080
   D117      -0.03075   0.00003  -0.00930  -0.00238  -0.01165  -0.04240
   D118      -0.99211  -0.00002   0.00535   0.00433   0.00966  -0.98245
   D119       0.97180   0.00009   0.01116   0.00526   0.01643   0.98823
   D120       3.12565   0.00002   0.01214   0.00784   0.01998  -3.13755
   D121       2.18530  -0.00007   0.01504   0.00642   0.02144   2.20674
   D122      -2.13399   0.00004   0.02085   0.00736   0.02821  -2.10577
   D123       0.01987  -0.00004   0.02183   0.00993   0.03177   0.05164
   D124      -1.12844   0.00007   0.04209   0.01833   0.06043  -1.06802
   D125      -3.06599  -0.00008   0.03881   0.01767   0.05647  -3.00952
   D126       0.97685   0.00007   0.03970   0.01629   0.05599   1.03285
   D127       1.91485   0.00027   0.03151   0.01698   0.04850   1.96335
   D128      -0.02269   0.00011   0.02824   0.01632   0.04454   0.02185
   D129      -2.26303   0.00027   0.02912   0.01494   0.04406  -2.21897
         Item               Value     Threshold  Converged?
 Maximum Force            0.000856     0.000450     NO 
 RMS     Force            0.000097     0.000300     YES
 Maximum Displacement     0.103125     0.001800     NO 
 RMS     Displacement     0.019934     0.001200     NO 
 Predicted change in Energy=-1.551768D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.281604   -3.177551    1.619281
      3          6           0       -2.034109   -2.719168    0.916799
      4          6           0       -1.816871   -1.756901   -0.057460
      5          7           0       -0.756788   -3.211577    1.217189
      6          6           0        0.170275   -2.561440    0.450551
      7          7           0       -0.437961   -1.655382   -0.343913
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.751474    3.843118    1.366000
     10          6           0       -1.800748    3.334919    0.316880
     11          6           0       -1.416289    2.051202   -0.036611
     12          7           0       -1.042407    4.171077   -0.513011
     13          6           0       -0.246324    3.406933   -1.320853
     14          7           0       -0.441821    2.097673   -1.060351
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.871675    0.018869    1.058171
     17          6           0        4.863328   -0.078636   -0.055681
     18          6           0        3.479369    0.003031   -0.068121
     19          7           0        5.215892   -0.287721   -1.396158
     20          6           0        4.083807   -0.325493   -2.162160
     21          7           0        2.993242   -0.151216   -1.387310
     22          1           0       -4.316120   -2.996794    3.533422
     23          1           0       -3.383043   -1.552011    3.100093
     24          1           0       -2.555253   -3.005366    3.700061
     25          1           0       -4.148103   -2.833673    1.043947
     26          1           0       -3.327965   -4.275200    1.622990
     27          1           0       -2.559348   -1.163384   -0.568876
     28          1           0       -0.557229   -3.943116    1.890934
     29          1           0        1.229079   -2.766358    0.489700
     30          1           0       -1.534351    3.338112    3.128035
     31          1           0       -2.785158    4.560352    3.428363
     32          1           0       -1.306520    5.007056    2.563313
     33          1           0       -3.505095    3.070449    1.555308
     34          1           0       -3.294947    4.718366    0.985347
     35          1           0       -1.767973    1.122354    0.384554
     36          1           0       -1.087193    5.184577   -0.518734
     37          1           0        0.431248    3.820018   -2.051961
     38          1           0        4.674747    1.227519    2.447193
     39          1           0        4.542856   -0.530543    2.718726
     40          1           0        6.003332    0.339395    3.204265
     41          1           0        6.457949   -0.910718    1.099988
     42          1           0        6.585215    0.824457    0.831976
     43          1           0        2.826145    0.172523    0.773659
     44          1           0        6.164236   -0.391765   -1.741794
     45          1           0        4.094243   -0.474335   -3.230817
     46          8           0       -0.067291   -0.278302   -4.069441
     47          1           0        0.093788   -1.067643   -4.625412
     48          1           0       -0.626636    0.348864   -4.571274
     49         20           0        0.595465    0.012881   -1.796087
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553203   0.000000
     3  C    2.547408   1.503276   0.000000
     4  C    3.615018   2.641051   1.386481   0.000000
     5  N    3.267326   2.556860   1.401517   2.205580   0.000000
     6  C    4.419726   3.696078   2.258667   2.203204   1.367427
     7  N    4.621748   3.775903   2.295371   1.412004   2.227203
     8  C    6.995964   7.566299   7.153593   6.576081   7.675884
     9  C    6.742381   7.045210   6.616645   5.853199   7.332778
    10  C    6.776107   6.804517   6.088212   5.105588   6.690068
    11  C    5.970211   5.793207   4.903787   3.829171   5.450119
    12  N    8.053878   7.972642   7.106568   5.995686   7.588066
    13  C    8.114219   7.823858   6.762572   5.543281   7.106821
    14  N    6.948957   6.562986   5.444857   4.213585   5.785717
    15  C    9.117364   9.219903   8.001004   7.744148   7.033683
    16  C    9.841489   9.711563   8.367691   7.969424   7.375471
    17  C    9.188595   8.874046   7.449346   6.887788   6.559056
    18  C    8.001347   7.659908   6.227269   5.581006   5.470900
    19  N    9.976560   9.468444   7.989006   7.308239   7.145027
    20  C    9.412880   8.756872   7.255244   6.426250   6.571213
    21  N    8.174712   7.587621   6.097340   5.242510   5.496539
    22  H    1.095192   2.183307   3.483011   4.547308   4.252048
    23  H    1.096348   2.201244   2.819335   3.530583   3.632727
    24  H    1.097470   2.210628   2.846058   4.027758   3.072728
    25  H    2.178671   1.095483   2.120908   2.794133   3.416701
    26  H    2.182073   1.098634   2.143363   3.383659   2.811925
    27  H    4.021038   3.060483   2.214401   1.079390   3.261034
    28  H    3.327593   2.842904   2.151316   3.187862   1.014350
    29  H    5.290036   4.668115   3.291358   3.255180   2.161279
    30  H    6.265723   6.912532   6.467609   6.015510   6.866903
    31  H    7.241875   7.962059   7.737146   7.279851   8.331053
    32  H    7.948630   8.472305   7.933154   7.271866   8.346267
    33  H    5.918476   6.252324   6.007592   5.362316   6.865229
    34  H    7.657861   7.921336   7.543959   6.723187   8.329465
    35  H    4.906272   4.722798   3.887339   2.913397   4.527553
    36  H    8.918965   8.905714   8.088670   6.994950   8.580093
    37  H    9.093321   8.730937   7.592922   6.335148   7.844876
    38  H    8.964495   9.132010   7.932666   7.571073   7.121801
    39  H    8.212780   8.332923   7.161948   7.046793   6.126074
    40  H    9.852275  10.054409   8.898751   8.728624   7.890317
    41  H   10.187756  10.013346   8.684417   8.398116   7.573646
    42  H   10.792719  10.676612   9.319722   8.834566   8.387071
    43  H    7.198911   7.017313   5.657247   5.096178   4.948359
    44  H   10.930384  10.405831   8.927362   8.270347   8.037878
    45  H   10.021294   9.232224   7.732962   6.830552   7.128096
    46  O    8.226355   7.148357   5.889719   4.619878   6.085060
    47  H    8.596721   7.405483   6.162109   4.999188   6.281394
    48  H    8.663969   7.603120   6.443039   5.121076   6.797057
    49  Ca   6.830391   6.072500   4.662456   3.460392   4.615793
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349839   0.000000
     8  C    7.470334   6.799955   0.000000
     9  C    7.098804   6.205614   1.553207   0.000000
    10  C    6.218509   5.215068   2.550589   1.504260   0.000000
    11  C    4.902140   3.845819   3.541572   2.638371   1.385891
    12  N    6.908389   5.860169   3.366919   2.561083   1.401057
    13  C    6.239624   5.159280   4.478126   3.699353   2.259112
    14  N    4.936074   3.820827   4.601492   3.777334   2.296568
    15  C    6.130027   6.599683   8.270198   8.802938   7.950266
    16  C    6.287539   6.676859   9.107109   9.438132   8.391172
    17  C    5.333416   5.538308   8.585735   8.682542   7.496737
    18  C    4.218487   4.262847   7.475357   7.458309   6.255345
    19  N    5.834242   5.911325   9.472803   9.390009   8.080301
    20  C    5.209746   5.051832   9.043100   8.749074   7.360180
    21  N    4.141987   3.889003   7.817397   7.519121   6.167637
    22  H    5.460894   5.645638   7.600154   7.343720   7.534177
    23  H    4.545887   4.532701   5.927057   5.702050   5.842261
    24  H    4.264374   4.760159   7.300485   7.237961   7.225954
    25  H    4.367451   4.132758   7.533579   6.828896   6.640047
    26  H    4.068080   4.368556   8.647361   8.142817   7.870974
    27  H    3.231816   2.189282   6.309495   5.370821   4.647017
    28  H    2.124380   3.200389   8.325849   8.106522   7.549422
    29  H    1.079161   2.169839   8.016358   7.765170   6.814345
    30  H    6.699208   6.179925   1.096305   2.200269   2.823751
    31  H    8.265704   7.640337   1.095355   2.183781   3.485983
    32  H    7.995425   7.320822   1.097024   2.208212   2.843724
    33  H    6.815204   5.945404   2.176194   1.095810   2.123310
    34  H    8.080182   7.110131   2.182245   1.098326   2.143223
    35  H    4.163112   3.164714   3.868520   3.055006   2.213842
    36  H    7.907055   6.872925   3.498076   2.849836   2.151429
    37  H    6.859568   5.801116   5.373527   4.670407   3.290674
    38  H    6.215549   6.499320   7.356512   7.947269   7.135223
    39  H    5.328097   5.954289   8.116095   8.611970   7.807175
    40  H    7.072647   7.619643   8.945084   9.607389   8.843858
    41  H    6.533107   7.084698  10.054086  10.367410   9.319054
    42  H    7.263693   7.540379   9.457313   9.827068   8.768816
    43  H    3.825258   3.904432   6.613581   6.703280   5.622947
    44  H    6.741026   6.865843  10.406957  10.348067   9.031461
    45  H    5.771135   5.501814   9.737193   9.307791   7.864318
    46  O    5.069466   3.989148   8.359430   7.330413   5.941384
    47  H    5.291756   4.354242   9.278292   8.252763   6.884625
    48  H    5.858640   4.682220   8.354138   7.209436   5.847145
    49  Ca   3.443152   2.441286   6.693317   5.989283   4.608948
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204680   0.000000
    13  C    2.203656   1.367579   0.000000
    14  N    1.414139   2.226946   1.349164   0.000000
    15  C    7.305983   7.945908   7.337777   6.903399   0.000000
    16  C    7.644824   8.216689   7.387059   6.976374   1.543092
    17  C    6.631000   7.290193   6.313351   5.821536   2.542863
    18  C    5.306926   6.165793   5.199681   4.554973   3.065482
    19  N    7.162734   7.734801   6.594843   6.149194   3.873424
    20  C    6.357491   7.015476   5.778308   5.250431   4.776015
    21  N    5.110675   5.977716   4.812446   4.118745   4.448262
    22  H    6.829086   8.858284   9.007494   7.878232  10.149022
    23  H    5.166254   7.161483   7.346761   6.267398   8.827320
    24  H    6.389745   8.458133   8.465124   7.291717   8.540871
    25  H    5.700212   7.818951   7.730545   6.517881   9.975613
    26  H    6.814114   9.006990   8.785095   7.492907   9.725525
    27  H    3.453035   5.546234   5.177195   3.919179   8.469274
    28  H    6.354940   8.476702   8.027170   6.724175   7.181901
    29  H    5.521219   7.368384   6.600336   5.371532   5.389205
    30  H    3.418342   3.767367   4.632100   4.502765   7.452801
    31  H    4.491735   4.327025   5.507368   5.630681   9.137755
    32  H    3.938112   3.198810   4.332568   4.726854   8.065151
    33  H    2.817123   3.399141   4.359485   4.143865   9.208992
    34  H    3.418702   2.760170   4.041351   4.381009   9.717095
    35  H    1.078805   3.259874   3.231583   2.190360   7.337580
    36  H    3.187285   1.014505   2.123787   3.199817   8.523500
    37  H    3.256337   2.159460   1.079009   2.170716   7.461032
    38  H    6.629363   7.079067   6.570004   6.264128   1.096931
    39  H    7.054693   7.984016   7.399876   6.784980   1.097241
    40  H    8.275527   8.839817   8.303294   7.925812   1.094524
    41  H    8.489314   9.202269   8.333659   7.830984   2.171783
    42  H    8.141463   8.437386   7.614052   7.387911   2.171199
    43  H    4.710012   5.710486   4.928332   4.213003   2.921490
    44  H    8.144943   8.617723   7.463416   7.092366   4.333542
    45  H    6.851807   7.439859   6.128029   5.648188   5.827305
    46  O    4.848721   5.778929   4.600842   3.852292   8.405362
    47  H    5.750184   6.756254   5.572936   4.797474   8.832698
    48  H    4.907613   5.590320   4.479025   3.926712   9.130135
    49  Ca   3.361199   4.649679   3.529030   2.442054   6.278880
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505635   0.000000
    18  C    2.644222   1.386422   0.000000
    19  N    2.558863   1.401747   2.205387   0.000000
    20  C    3.699404   2.259612   2.204149   1.367408   0.000000
    21  N    3.780831   2.296895   1.414345   2.226855   1.349109
    22  H   10.909274  10.279084   9.096137  11.067930  10.494488
    23  H    9.606608   8.951669   7.716764   9.785519   9.216806
    24  H    9.334811   8.815140   7.724397   9.682342   9.253350
    25  H   10.417924   9.487112   8.213521  10.006018   9.183378
    26  H   10.168157   9.355552   8.216016   9.900138   9.212052
    27  H    8.667592   7.519053   6.170687   7.868007   6.882741
    28  H    7.597474   6.935845   5.975290   7.582598   7.145206
    29  H    5.443743   4.552916   3.611715   5.059128   4.597788
    30  H    8.375615   7.920891   6.817299   8.898358   8.542357
    31  H   10.059008   9.599902   8.499346  10.525997  10.114747
    32  H    8.869833   8.413704   7.407391   9.287299   8.934304
    33  H    9.873353   9.085292   7.799187   9.800208   9.107328
    34  H   10.301337   9.521156   8.320790  10.157109   9.475934
    35  H    7.748268   6.753542   5.384459   7.343951   6.544107
    36  H    8.808917   7.957671   6.921341   8.393140   7.733108
    37  H    7.329386   6.231209   5.272196   6.340064   5.526173
    38  H    2.196100   2.829485   3.042220   4.166550   4.899714
    39  H    2.196601   2.829179   3.030218   4.176626   4.906712
    40  H    2.173889   3.478737   4.146329   4.709271   5.738047
    41  H    1.099817   2.137931   3.327364   2.856847   4.076844
    42  H    1.099671   2.137384   3.336345   2.841930   4.067466
    43  H    3.062647   2.213820   1.078899   3.260494   3.232455
    44  H    2.844998   2.152531   3.188347   1.014715   2.123508
    45  H    4.668825   3.290829   3.257084   2.158448   1.079023
    46  O    7.851880   6.360907   5.354298   5.921027   4.568540
    47  H    8.177261   6.679003   5.777318   6.105105   4.747488
    48  H    8.603929   7.121309   6.103873   6.679951   5.333560
    49  Ca   5.998767   4.609993   3.361973   4.647435   3.523781
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.259465   0.000000
    23  H    7.921870   1.773641   0.000000
    24  H    8.050672   1.768755   1.776919   0.000000
    25  H    8.006585   2.500464   2.540809   3.101869   0.000000
    26  H    8.125688   2.502104   3.098488   2.554170   1.756678
    27  H    5.703119   4.824571   3.780323   4.649380   2.813398
    28  H    6.142575   4.209817   3.894185   2.853843   3.852614
    29  H    3.670750   6.329817   5.436953   4.968371   5.406090
    30  H    7.284425   6.930628   5.227977   6.450517   7.018978
    31  H    8.875781   7.711377   6.150301   7.574085   7.887626
    32  H    7.791222   8.605836   6.900829   8.188434   8.477033
    33  H    7.827293   6.432894   4.875284   6.512887   5.961007
    34  H    8.299618   8.188966   6.617970   8.220271   7.600302
    35  H    5.237428   5.777180   4.139424   5.352614   4.663686
    36  H    6.773113   9.684047   7.984263   9.328912   8.723730
    37  H    4.772449  10.010141   8.363681   9.412269   8.650243
    38  H    4.408150   9.993018   8.548687   8.471122   9.813514
    39  H    4.405080   9.231879   8.000545   7.580959   9.145604
    40  H    5.512160  10.850327   9.575611   9.202317  10.852971
    41  H    4.332170  11.240724  10.062644   9.611751  10.779112
    42  H    4.333525  11.863342  10.495624  10.317055  11.341559
    43  H    2.191464   8.286906   6.851302   6.900889   7.599369
    44  H    3.199801  12.018816  10.767571  10.605385  10.957537
    45  H    2.171434  11.083859   9.856552   9.932723   9.579998
    46  O    4.071466   9.123939   8.001172   8.601859   7.023509
    47  H    4.442069   9.472881   8.485658   8.949061   7.297543
    48  H    4.846775   9.512718   8.370243   9.131561   7.352549
    49  Ca   2.437901   7.847641   6.499999   7.017441   6.218529
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.883098   0.000000
    28  H    2.803400   4.217351   0.000000
    29  H    4.932302   4.247621   2.557168   0.000000
    30  H    7.965220   5.914494   7.449930   7.201521   0.000000
    31  H    9.034433   6.984988   8.923918   8.856100   1.774426
    32  H    9.546242   7.032391   9.006614   8.435348   1.776568
    33  H    7.348096   4.830315   7.615291   7.590536   2.535537
    34  H    9.016203   6.127944   9.128880   8.759770   3.097727
    35  H    5.753338   2.599982   5.421630   4.910749   3.534239
    36  H    9.954668   6.516622   9.455270   8.342626   4.111971
    37  H    9.652435   5.998124   8.762975   7.104711   5.561310
    38  H    9.746929   8.194218   7.376886   5.626318   6.593257
    39  H    8.784812   7.851759   6.192072   4.576958   7.215710
    40  H   10.529389   9.477048   7.943910   6.309363   8.112631
    41  H   10.361341   9.173908   7.683342   5.581840   9.275904
    42  H   11.176016   9.462396   8.652493   6.457499   8.804414
    43  H    7.640463   5.708816   5.443712   3.356825   5.880303
    44  H   10.793735   8.835839   8.425372   5.913884   9.843549
    45  H    9.648585   7.199374   7.739571   5.225398   9.308643
    46  O    7.681858   4.387216   7.014054   5.353201   8.187452
    47  H    7.812768   4.848069   7.152267   5.508075   9.065178
    48  H    8.188287   4.694833   7.757966   6.225893   8.308965
    49  Ca   6.743221   3.583642   5.529261   3.653827   6.311914
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770375   0.000000
    33  H    2.499291   3.098428   0.000000
    34  H    2.500635   2.554831   1.756316   0.000000
    35  H    4.703112   4.477816   2.860652   3.952708   0.000000
    36  H    4.341925   3.094936   3.823276   2.711788   4.216757
    37  H    6.397445   5.072440   5.391571   4.890481   4.248595
    38  H    8.229256   7.076294   8.432181   8.822643   6.765661
    39  H    8.951010   8.056324   8.893268   9.590975   6.928708
    40  H    9.752141   8.696655  10.029353  10.514608   8.304034
    41  H   10.990403   9.871593  10.738681  11.261382   8.503589
    42  H   10.416431   9.097865  10.362532  10.620907   8.370465
    43  H    7.601791   6.607154   7.006679   7.627403   4.707388
    44  H   11.460612  10.173171  10.786741  11.091748   8.350680
    45  H   10.817528   9.632540   9.655177   9.966962   7.070071
    46  O    9.328260   8.571121   7.393945   7.806109   4.969127
    47  H   10.238454   9.515282   8.262993   8.743114   5.775985
    48  H    9.294624   8.547709   7.295722   7.555691   5.144042
    49  Ca   7.707333   6.896644   6.115159   6.709193   3.401759
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553129   0.000000
    38  H    7.593088   6.706021   0.000000
    39  H    8.651080   7.654551   1.783790   0.000000
    40  H    9.360131   8.413725   1.768350   1.767917   0.000000
    41  H    9.833720   8.284671   3.093029   2.536223   2.489466
    42  H    8.927537   7.427099   2.534023   3.093069   2.490307
    43  H    6.488850   5.198449   2.707593   2.687877   4.003775
    44  H    9.229013   7.120566   4.731625   4.748091   5.002398
    45  H    8.137934   5.766169   5.955929   5.966697   6.761440
    46  O    6.594753   4.595105   8.198838   8.209524   9.494252
    47  H    7.572963   5.534054   8.733538   8.603432   9.909910
    48  H    6.326082   4.417575   8.839433   8.980039  10.218394
    49  Ca   5.586538   3.819258   6.010100   6.021689   7.372595
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760357   0.000000
    43  H    3.803933   3.815629   0.000000
    44  H    2.903671   2.877623   4.217674   0.000000
    45  H    4.953121   4.939442   4.249979   2.551250   0.000000
    46  O    8.348755   8.336415   5.659578   6.653025   4.249716
    47  H    8.561973   8.689175   6.176872   6.754436   4.277914
    48  H    9.161938   9.023974   6.365619   7.393946   4.976061
    49  Ca   6.603711   6.591091   3.406613   5.583717   3.812778
                   46         47         48         49
    46  O    0.000000
    47  H    0.978830   0.000000
    48  H    0.978796   1.590105   0.000000
    49  Ca   2.385827   3.069901   3.050915   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.242089   -3.423730   -1.717376
      2          6           0        3.774607   -3.722730   -0.266687
      3          6           0        2.436486   -3.116976    0.053213
      4          6           0        2.073616   -2.011048    0.806590
      5          7           0        1.228546   -3.600876   -0.467336
      6          6           0        0.200871   -2.808029   -0.037065
      7          7           0        0.676552   -1.815756    0.744721
      8          6           0        3.347707    3.456041   -2.618680
      9          6           0        3.704542    3.270450   -1.118454
     10          6           0        2.507024    2.962677   -0.261701
     11          6           0        1.961658    1.762468    0.165815
     12          7           0        1.642221    3.942508    0.243279
     13          6           0        0.631264    3.339645    0.939550
     14          7           0        0.786509    1.999652    0.915853
     15          6           0       -4.057794   -0.112074   -3.526023
     16          6           0       -5.015089   -0.137216   -2.316028
     17          6           0       -4.294894   -0.102995   -0.994254
     18          6           0       -2.947527   -0.072347   -0.668943
     19          7           0       -4.955973   -0.093700    0.241781
     20          6           0       -4.032513   -0.057690    1.249615
     21          7           0       -2.785177   -0.043555    0.735759
     22          1           0        5.226038   -3.872289   -1.890820
     23          1           0        4.324873   -2.344643   -1.892590
     24          1           0        3.552710   -3.839905   -2.463027
     25          1           0        4.510578   -3.328585    0.442594
     26          1           0        3.741954   -4.809287   -0.107550
     27          1           0        2.721453   -1.375319    1.390746
     28          1           0        1.134983   -4.417839   -1.061241
     29          1           0       -0.833417   -2.976655   -0.294755
     30          1           0        2.885272    2.550929   -3.029546
     31          1           0        4.255746    3.665954   -3.194183
     32          1           0        2.655438    4.293411   -2.770463
     33          1           0        4.424196    2.450331   -1.016950
     34          1           0        4.208848    4.172172   -0.745771
     35          1           0        2.332228    0.768106   -0.028457
     36          1           0        1.756935    4.942829    0.119101
     37          1           0       -0.162973    3.883604    1.426949
     38          1           0       -3.451310    0.801855   -3.538973
     39          1           0       -3.387459   -0.980745   -3.526125
     40          1           0       -4.633907   -0.140034   -4.456235
     41          1           0       -5.641612   -1.039794   -2.365205
     42          1           0       -5.701810    0.719492   -2.377191
     43          1           0       -2.110193   -0.056652   -1.349125
     44          1           0       -5.962908   -0.108666    0.366292
     45          1           0       -4.295375   -0.042803    2.296024
     46          8           0       -0.428907    0.121520    4.052019
     47          1           0       -0.767786   -0.568117    4.658378
     48          1           0        0.045618    0.795907    4.579342
     49         20           0       -0.536894    0.090399    1.668840
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1813662      0.1326137      0.1081198
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.7582631127 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12403 LenP2D=   47848.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000139   -0.000939   -0.002252 Ang=   0.28 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11919694     A.U. after   10 cycles
            NFock= 10  Conv=0.39D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12403 LenP2D=   47848.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000027568   -0.000073408   -0.000091904
      3        6          -0.000060795    0.000171916    0.000015372
      4        6          -0.000086582    0.000003212   -0.000135010
      5        7           0.000147607   -0.000013236   -0.000023721
      6        6          -0.000274347   -0.000145613    0.000208493
      7        7           0.000701330    0.000018817   -0.000220763
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000074036   -0.000010629    0.000088636
     10        6          -0.000016736   -0.000213357    0.000084399
     11        6           0.000021251    0.000344803    0.000108206
     12        7           0.000045832    0.000118496   -0.000258378
     13        6           0.000071437    0.000132993    0.000003130
     14        7           0.000077616   -0.000614465    0.000021345
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000163512   -0.000013954   -0.000036598
     17        6          -0.000524802    0.000034127    0.000499985
     18        6           0.000317435    0.000030820    0.000127732
     19        7          -0.000016119   -0.000076513   -0.000390504
     20        6           0.000315137   -0.000131162    0.000215616
     21        7          -0.000365244    0.000406078   -0.000637201
     22        1           0.000006586    0.000005948    0.000019494
     23        1          -0.000001752    0.000003168   -0.000005846
     24        1           0.000004075   -0.000000497    0.000013784
     25        1          -0.000018569    0.000000144    0.000002820
     26        1          -0.000025664    0.000010986   -0.000028246
     27        1          -0.000027959    0.000047159    0.000042375
     28        1          -0.000003604    0.000000370    0.000020240
     29        1           0.000003605    0.000004555   -0.000027356
     30        1           0.000017903    0.000003298    0.000007583
     31        1           0.000007922   -0.000004198   -0.000004457
     32        1           0.000026265   -0.000000119    0.000017659
     33        1          -0.000017034   -0.000016235   -0.000010437
     34        1          -0.000010816   -0.000006650   -0.000046028
     35        1           0.000009723   -0.000059250   -0.000002792
     36        1           0.000034916    0.000024544    0.000066113
     37        1           0.000018662    0.000003146    0.000015277
     38        1          -0.000015946    0.000006896    0.000009147
     39        1          -0.000014927    0.000008887    0.000000444
     40        1          -0.000017161    0.000009787    0.000011929
     41        1          -0.000000981    0.000013512   -0.000030507
     42        1          -0.000036113    0.000027890   -0.000010397
     43        1          -0.000028585    0.000015183    0.000005086
     44        1           0.000002814   -0.000032278    0.000034908
     45        1          -0.000041987    0.000023324   -0.000025946
     46        8          -0.000338919   -0.000717189   -0.000179883
     47        1          -0.000020662    0.000028307   -0.000146950
     48        1           0.000257316    0.000454080   -0.000169120
     49       20          -0.000359568    0.000214540    0.000961965
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000961965 RMS     0.000189587

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000529638 RMS     0.000098616
 Search for a local minimum.
 Step number  31 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25   26   27   28
                                                     29   30   31
 DE= -2.80D-05 DEPred=-1.55D-05 R= 1.80D+00
 TightC=F SS=  1.41D+00  RLast= 1.55D-01 DXNew= 3.6199D+00 4.6445D-01
 Trust test= 1.80D+00 RLast= 1.55D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00058   0.00136   0.00228   0.00230   0.00230
     Eigenvalues ---    0.00286   0.00444   0.00745   0.00832   0.01417
     Eigenvalues ---    0.01455   0.01577   0.01801   0.01843   0.01855
     Eigenvalues ---    0.01894   0.01915   0.01988   0.02094   0.02231
     Eigenvalues ---    0.02276   0.02280   0.02546   0.02747   0.02773
     Eigenvalues ---    0.03059   0.03530   0.03780   0.04005   0.04007
     Eigenvalues ---    0.04108   0.04221   0.04553   0.04765   0.05313
     Eigenvalues ---    0.05328   0.05332   0.05345   0.05354   0.05397
     Eigenvalues ---    0.05546   0.05550   0.05569   0.06740   0.08032
     Eigenvalues ---    0.08824   0.09290   0.09469   0.09480   0.09770
     Eigenvalues ---    0.10005   0.11197   0.11754   0.12122   0.12900
     Eigenvalues ---    0.12930   0.12982   0.13836   0.15409   0.15985
     Eigenvalues ---    0.15995   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16005   0.16008
     Eigenvalues ---    0.16011   0.16018   0.16020   0.16046   0.16097
     Eigenvalues ---    0.16191   0.16436   0.19023   0.20327   0.20758
     Eigenvalues ---    0.22051   0.22453   0.22780   0.23135   0.23370
     Eigenvalues ---    0.23452   0.23922   0.24100   0.24691   0.24952
     Eigenvalues ---    0.27140   0.27437   0.28002   0.28255   0.31936
     Eigenvalues ---    0.32075   0.32451   0.33712   0.33720   0.33786
     Eigenvalues ---    0.33795   0.33874   0.33913   0.34021   0.34025
     Eigenvalues ---    0.34094   0.34100   0.34114   0.34213   0.34238
     Eigenvalues ---    0.34319   0.34547   0.35724   0.36137   0.36246
     Eigenvalues ---    0.36324   0.36364   0.36409   0.39255   0.39366
     Eigenvalues ---    0.40362   0.42660   0.42985   0.43026   0.45338
     Eigenvalues ---    0.45445   0.45577   0.45605   0.45632   0.47838
     Eigenvalues ---    0.49078   0.49701   0.49920   0.52665   0.53295
     Eigenvalues ---    0.54349   0.54834   0.579361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-6.06203475D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.03202   -1.08541   -0.62700    0.51885    0.16154
 Iteration  1 RMS(Cart)=  0.01484238 RMS(Int)=  0.00012847
 Iteration  2 RMS(Cart)=  0.00015393 RMS(Int)=  0.00001405
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00001405
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00005   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00002   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00015   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00008   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00007   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00007   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93513   0.00003  -0.00009   0.00013   0.00005   2.93518
    R2        2.06961   0.00000   0.00002  -0.00001   0.00001   2.06962
    R3        2.07180   0.00000   0.00000   0.00000  -0.00001   2.07179
    R4        2.07392   0.00001   0.00001  -0.00001   0.00000   2.07392
    R5        2.84078  -0.00007   0.00011  -0.00009   0.00002   2.84080
    R6        2.07016   0.00001   0.00001  -0.00001   0.00000   2.07017
    R7        2.07612  -0.00001  -0.00001   0.00000  -0.00001   2.07611
    R8        2.62007  -0.00009  -0.00013   0.00003  -0.00010   2.61997
    R9        2.64848   0.00008   0.00044  -0.00007   0.00037   2.64886
   R10        2.66830   0.00004   0.00006  -0.00012  -0.00006   2.66824
   R11        2.03975   0.00003   0.00004   0.00002   0.00006   2.03981
   R12        2.58406  -0.00011  -0.00019   0.00000  -0.00019   2.58388
   R13        1.91684   0.00001  -0.00002   0.00003   0.00001   1.91686
   R14        2.55083   0.00006  -0.00001   0.00011   0.00010   2.55093
   R15        2.03932   0.00000   0.00002  -0.00002   0.00000   2.03932
   R16        4.61336  -0.00036  -0.00238  -0.00083  -0.00321   4.61016
   R17        2.93514  -0.00010   0.00007  -0.00014  -0.00006   2.93507
   R18        2.07172   0.00001   0.00002   0.00002   0.00002   2.07174
   R19        2.06992  -0.00001  -0.00001   0.00000   0.00000   2.06992
   R20        2.07308   0.00002  -0.00003   0.00002  -0.00002   2.07306
   R21        2.84264   0.00000   0.00015  -0.00012   0.00002   2.84266
   R22        2.07078   0.00002   0.00001   0.00001   0.00003   2.07081
   R23        2.07553   0.00002  -0.00008   0.00003  -0.00004   2.07549
   R24        2.61895  -0.00013  -0.00020  -0.00003  -0.00024   2.61872
   R25        2.64761   0.00019   0.00066  -0.00007   0.00059   2.64821
   R26        2.67234   0.00000  -0.00004  -0.00019  -0.00023   2.67210
   R27        2.03865   0.00005   0.00004   0.00005   0.00009   2.03874
   R28        2.58435  -0.00004  -0.00029   0.00006  -0.00022   2.58413
   R29        1.91714   0.00002  -0.00002   0.00004   0.00001   1.91715
   R30        2.54955   0.00017   0.00008   0.00009   0.00016   2.54971
   R31        2.03903   0.00000   0.00001  -0.00003  -0.00002   2.03902
   R32        4.61481  -0.00034  -0.00394  -0.00074  -0.00469   4.61013
   R33        2.91602  -0.00002  -0.00022   0.00007  -0.00014   2.91588
   R34        2.07290   0.00001   0.00003  -0.00001   0.00001   2.07291
   R35        2.07349   0.00000   0.00002  -0.00001   0.00002   2.07350
   R36        2.06835   0.00000   0.00001   0.00000   0.00002   2.06837
   R37        2.84524   0.00003   0.00006  -0.00002   0.00004   2.84527
   R38        2.07835  -0.00001  -0.00001   0.00000  -0.00001   2.07834
   R39        2.07808   0.00000   0.00006  -0.00002   0.00004   2.07812
   R40        2.61996  -0.00025   0.00020  -0.00028  -0.00009   2.61986
   R41        2.64892   0.00031  -0.00039   0.00038  -0.00001   2.64891
   R42        2.67273   0.00026  -0.00031   0.00023  -0.00010   2.67263
   R43        2.03882   0.00002   0.00000   0.00000   0.00000   2.03883
   R44        2.58403  -0.00016   0.00024  -0.00019   0.00006   2.58409
   R45        1.91753  -0.00001   0.00001  -0.00002  -0.00001   1.91753
   R46        2.54945   0.00006   0.00002   0.00004   0.00006   2.54951
   R47        2.03906   0.00002   0.00000   0.00004   0.00004   2.03910
   R48        4.60696  -0.00025  -0.00559   0.00026  -0.00534   4.60162
   R49        1.84972   0.00006  -0.00016   0.00004  -0.00012   1.84960
   R50        1.84966   0.00023   0.00018  -0.00014   0.00004   1.84970
   R51        4.50856   0.00053   0.01066  -0.00013   0.01053   4.51909
    A1        1.91716   0.00003   0.00022  -0.00008   0.00014   1.91730
    A2        1.94064  -0.00002  -0.00017   0.00006  -0.00011   1.94053
    A3        1.95252   0.00001  -0.00010   0.00003  -0.00006   1.95246
    A4        1.88596  -0.00001  -0.00006   0.00000  -0.00006   1.88590
    A5        1.87699  -0.00002   0.00020  -0.00008   0.00012   1.87711
    A6        1.88819   0.00000  -0.00008   0.00005  -0.00003   1.88816
    A7        1.97045  -0.00017  -0.00024  -0.00005  -0.00028   1.97016
    A8        1.91055   0.00004   0.00003  -0.00004  -0.00002   1.91054
    A9        1.91200   0.00006   0.00004   0.00013   0.00017   1.91217
   A10        1.89152   0.00006   0.00058  -0.00017   0.00040   1.89192
   A11        1.91904   0.00005  -0.00027   0.00013  -0.00015   1.91889
   A12        1.85669  -0.00003  -0.00012   0.00001  -0.00011   1.85658
   A13        2.30503   0.00001   0.00110  -0.00035   0.00075   2.30577
   A14        2.15199  -0.00005  -0.00094   0.00019  -0.00076   2.15124
   A15        1.82518   0.00004  -0.00017   0.00017   0.00000   1.82518
   A16        1.92353  -0.00002   0.00006   0.00000   0.00006   1.92359
   A17        2.22280  -0.00001  -0.00009   0.00005  -0.00004   2.22276
   A18        2.13660   0.00003   0.00003  -0.00005  -0.00002   2.13658
   A19        1.90782  -0.00003   0.00009  -0.00024  -0.00015   1.90767
   A20        2.18346   0.00001  -0.00030   0.00014  -0.00015   2.18330
   A21        2.19185   0.00002   0.00020   0.00010   0.00030   2.19215
   A22        1.92156   0.00002  -0.00007   0.00021   0.00015   1.92171
   A23        2.15862   0.00001   0.00023  -0.00012   0.00010   2.15873
   A24        2.20298  -0.00004  -0.00016  -0.00009  -0.00025   2.20273
   A25        1.84666  -0.00002   0.00007  -0.00014  -0.00007   1.84659
   A26        2.19346  -0.00050  -0.00054  -0.00042  -0.00097   2.19249
   A27        2.23705   0.00051   0.00040   0.00054   0.00094   2.23799
   A28        1.93933   0.00001  -0.00026   0.00012  -0.00014   1.93919
   A29        1.91764   0.00000   0.00007  -0.00008  -0.00002   1.91762
   A30        1.94961   0.00003   0.00002   0.00001   0.00002   1.94964
   A31        1.88703   0.00000   0.00000  -0.00002  -0.00002   1.88701
   A32        1.88826  -0.00003   0.00001  -0.00002   0.00000   1.88826
   A33        1.87985  -0.00001   0.00017  -0.00001   0.00016   1.88001
   A34        1.97325   0.00016  -0.00021  -0.00006  -0.00030   1.97295
   A35        1.90686  -0.00003  -0.00014   0.00006  -0.00007   1.90679
   A36        1.91254  -0.00002   0.00025   0.00011   0.00038   1.91292
   A37        1.89329  -0.00005   0.00058  -0.00021   0.00038   1.89367
   A38        1.91798  -0.00008  -0.00054   0.00014  -0.00039   1.91758
   A39        1.85612   0.00001   0.00008  -0.00005   0.00003   1.85615
   A40        2.29983  -0.00004   0.00155  -0.00063   0.00092   2.30075
   A41        2.15745   0.00002  -0.00130   0.00040  -0.00089   2.15656
   A42        1.82510   0.00002  -0.00028   0.00022  -0.00006   1.82504
   A43        1.92343   0.00006   0.00020   0.00000   0.00019   1.92362
   A44        2.22372   0.00001  -0.00005   0.00012   0.00007   2.22379
   A45        2.13596  -0.00007  -0.00016  -0.00010  -0.00025   2.13571
   A46        1.90869  -0.00005   0.00011  -0.00030  -0.00019   1.90850
   A47        2.18421   0.00000  -0.00053   0.00018  -0.00035   2.18386
   A48        2.19022   0.00005   0.00039   0.00013   0.00053   2.19075
   A49        1.92178   0.00002  -0.00005   0.00020   0.00014   1.92193
   A50        2.15541  -0.00001   0.00014  -0.00012   0.00002   2.15543
   A51        2.20599  -0.00001  -0.00008  -0.00009  -0.00016   2.20583
   A52        1.84577  -0.00005   0.00003  -0.00011  -0.00007   1.84570
   A53        2.07458   0.00028   0.00083  -0.00044   0.00039   2.07497
   A54        2.35850  -0.00024  -0.00131   0.00037  -0.00092   2.35758
   A55        1.94532   0.00001   0.00004  -0.00001   0.00003   1.94535
   A56        1.94569   0.00000   0.00020  -0.00007   0.00013   1.94582
   A57        1.91714   0.00003  -0.00001   0.00006   0.00004   1.91719
   A58        1.89846  -0.00002  -0.00010  -0.00002  -0.00011   1.89835
   A59        1.87787  -0.00002   0.00000   0.00003   0.00003   1.87790
   A60        1.87681  -0.00001  -0.00014   0.00001  -0.00013   1.87668
   A61        1.97280   0.00002   0.00009  -0.00014  -0.00007   1.97273
   A62        1.90891  -0.00001   0.00019   0.00003   0.00024   1.90916
   A63        1.90827   0.00002  -0.00001   0.00004   0.00003   1.90830
   A64        1.90752  -0.00001   0.00020  -0.00007   0.00014   1.90765
   A65        1.90692  -0.00003  -0.00037   0.00004  -0.00033   1.90659
   A66        1.85575   0.00001  -0.00011   0.00011   0.00001   1.85576
   A67        2.30682   0.00027  -0.00035   0.00039   0.00000   2.30683
   A68        2.15156  -0.00024   0.00023  -0.00026   0.00000   2.15156
   A69        1.82480  -0.00003   0.00012  -0.00013   0.00000   1.82479
   A70        1.92308   0.00003  -0.00008   0.00009   0.00001   1.92310
   A71        2.22261   0.00000  -0.00010   0.00006  -0.00004   2.22257
   A72        2.13739  -0.00004   0.00019  -0.00016   0.00003   2.13741
   A73        1.90878   0.00003  -0.00006   0.00011   0.00005   1.90883
   A74        2.18474  -0.00004   0.00052  -0.00030   0.00022   2.18496
   A75        2.18966   0.00002  -0.00046   0.00019  -0.00027   2.18939
   A76        1.92190   0.00002  -0.00008  -0.00005  -0.00014   1.92177
   A77        2.15389   0.00004  -0.00017   0.00026   0.00010   2.15399
   A78        2.20739  -0.00005   0.00024  -0.00021   0.00004   2.20743
   A79        1.84621  -0.00005   0.00009  -0.00003   0.00008   1.84629
   A80        2.07957  -0.00025   0.00221   0.00039   0.00259   2.08216
   A81        2.35668   0.00030  -0.00253  -0.00040  -0.00286   2.35381
   A82        1.89604   0.00000   0.00131  -0.00006   0.00130   1.89734
   A83        2.20673   0.00025  -0.00322  -0.00009  -0.00326   2.20347
   A84        2.17618  -0.00022   0.00155   0.00019   0.00179   2.17797
   A85        1.79709   0.00013   0.00536   0.00108   0.00646   1.80355
   A86        1.84482   0.00005   0.00090   0.00082   0.00173   1.84655
   A87        1.94529  -0.00003  -0.00564  -0.00214  -0.00780   1.93749
   A88        2.00944  -0.00014  -0.00344  -0.00097  -0.00443   2.00501
   A89        1.84759   0.00009   0.00116   0.00141   0.00262   1.85021
   A90        2.00951  -0.00008   0.00166  -0.00024   0.00145   2.01096
    D1        3.12507   0.00000   0.00155  -0.00039   0.00117   3.12624
    D2        1.01645   0.00001   0.00096  -0.00011   0.00085   1.01730
    D3       -1.01321  -0.00001   0.00106  -0.00016   0.00090  -1.01231
    D4        1.03833   0.00000   0.00159  -0.00038   0.00121   1.03954
    D5       -1.07029   0.00001   0.00099  -0.00009   0.00090  -1.06939
    D6       -3.09995  -0.00001   0.00110  -0.00015   0.00095  -3.09900
    D7       -1.07500   0.00000   0.00189  -0.00051   0.00137  -1.07363
    D8        3.09956   0.00001   0.00129  -0.00023   0.00106   3.10062
    D9        1.06990   0.00000   0.00139  -0.00029   0.00111   1.07101
   D10       -1.82509  -0.00001   0.00648  -0.00016   0.00632  -1.81876
   D11        1.26110  -0.00001   0.00603   0.00014   0.00618   1.26728
   D12        0.29434  -0.00003   0.00677  -0.00037   0.00640   0.30074
   D13       -2.90266  -0.00002   0.00632  -0.00006   0.00625  -2.89640
   D14        2.31712  -0.00001   0.00680  -0.00039   0.00642   2.32353
   D15       -0.87988   0.00000   0.00635  -0.00008   0.00627  -0.87361
   D16        3.08847  -0.00002  -0.00105   0.00057  -0.00048   3.08799
   D17       -0.07731   0.00002  -0.00050   0.00052   0.00002  -0.07730
   D18       -0.00528  -0.00002  -0.00063   0.00030  -0.00033  -0.00561
   D19        3.11212   0.00002  -0.00009   0.00025   0.00017   3.11229
   D20       -3.09747   0.00002   0.00050   0.00007   0.00057  -3.09691
   D21        0.05521  -0.00001   0.00141  -0.00043   0.00097   0.05619
   D22        0.00163   0.00002   0.00020   0.00028   0.00048   0.00211
   D23       -3.12887   0.00000   0.00111  -0.00021   0.00089  -3.12798
   D24        0.00700   0.00001   0.00083  -0.00078   0.00005   0.00705
   D25       -3.02463  -0.00002   0.00143  -0.00064   0.00080  -3.02383
   D26       -3.11182  -0.00002   0.00032  -0.00073  -0.00041  -3.11223
   D27        0.13974  -0.00005   0.00092  -0.00059   0.00033   0.14007
   D28        0.00276  -0.00001   0.00032  -0.00080  -0.00048   0.00228
   D29       -3.13271  -0.00002  -0.00006  -0.00002  -0.00008  -3.13279
   D30        3.13319   0.00001  -0.00060  -0.00030  -0.00089   3.13230
   D31       -0.00228   0.00000  -0.00097   0.00048  -0.00049  -0.00277
   D32       -0.00587   0.00000  -0.00069   0.00095   0.00026  -0.00561
   D33        3.02208  -0.00005  -0.00140   0.00072  -0.00068   3.02140
   D34        3.12941   0.00001  -0.00030   0.00015  -0.00015   3.12926
   D35       -0.12583  -0.00005  -0.00101  -0.00008  -0.00109  -0.12692
   D36        0.81074   0.00006  -0.00065  -0.00284  -0.00349   0.80726
   D37        2.92539  -0.00001  -0.00162  -0.00307  -0.00469   2.92070
   D38       -1.16264  -0.00010  -0.00245  -0.00415  -0.00660  -1.16924
   D39       -2.19612   0.00007   0.00014  -0.00261  -0.00246  -2.19858
   D40       -0.08147   0.00000  -0.00083  -0.00283  -0.00367  -0.08514
   D41        2.11368  -0.00008  -0.00166  -0.00392  -0.00558   2.10811
   D42       -1.04288  -0.00001  -0.00003  -0.00027  -0.00030  -1.04318
   D43        1.06724   0.00001   0.00047  -0.00053  -0.00006   1.06718
   D44        3.09442   0.00000   0.00063  -0.00049   0.00014   3.09456
   D45       -3.13044  -0.00001   0.00009  -0.00027  -0.00018  -3.13062
   D46       -1.02031   0.00001   0.00059  -0.00053   0.00006  -1.02025
   D47        1.00686   0.00000   0.00075  -0.00049   0.00026   1.00712
   D48        1.06761  -0.00001  -0.00018  -0.00021  -0.00038   1.06723
   D49       -3.10545   0.00000   0.00032  -0.00047  -0.00015  -3.10560
   D50       -1.07828  -0.00001   0.00048  -0.00043   0.00006  -1.07822
   D51        1.64389   0.00003  -0.00624  -0.00280  -0.00905   1.63484
   D52       -1.44773  -0.00001  -0.00555  -0.00229  -0.00784  -1.45557
   D53       -0.47392   0.00000  -0.00633  -0.00269  -0.00903  -0.48295
   D54        2.71764  -0.00004  -0.00564  -0.00219  -0.00782   2.70983
   D55       -2.49643   0.00006  -0.00646  -0.00259  -0.00906  -2.50549
   D56        0.69514   0.00002  -0.00577  -0.00208  -0.00785   0.68728
   D57       -3.09746  -0.00011   0.00087  -0.00119  -0.00031  -3.09777
   D58        0.03094  -0.00002   0.00066   0.00030   0.00096   0.03190
   D59        0.00114  -0.00008   0.00023  -0.00162  -0.00137  -0.00024
   D60        3.12953   0.00001   0.00003  -0.00012  -0.00011   3.12943
   D61        3.10378   0.00007  -0.00041   0.00025  -0.00017   3.10362
   D62       -0.04920   0.00007  -0.00305   0.00119  -0.00187  -0.05108
   D63        0.00070   0.00004   0.00007   0.00067   0.00073   0.00143
   D64        3.13089   0.00004  -0.00258   0.00160  -0.00097   3.12992
   D65       -0.00255   0.00009  -0.00045   0.00197   0.00152  -0.00103
   D66        3.05395   0.00009  -0.00449   0.00026  -0.00429   3.04966
   D67       -3.13173   0.00000  -0.00026   0.00057   0.00032  -3.13141
   D68       -0.07524   0.00000  -0.00430  -0.00115  -0.00548  -0.08072
   D69       -0.00237   0.00002  -0.00036   0.00056   0.00020  -0.00217
   D70        3.13968  -0.00002   0.00122  -0.00062   0.00060   3.14029
   D71       -3.13252   0.00002   0.00230  -0.00038   0.00192  -3.13060
   D72        0.00954  -0.00002   0.00388  -0.00156   0.00232   0.01186
   D73        0.00296  -0.00006   0.00049  -0.00152  -0.00103   0.00194
   D74       -3.03292  -0.00010   0.00539   0.00068   0.00606  -3.02686
   D75       -3.13911  -0.00002  -0.00115  -0.00030  -0.00145  -3.14055
   D76        0.10820  -0.00006   0.00375   0.00190   0.00564   0.11384
   D77       -0.02832  -0.00004  -0.00516   0.00190  -0.00326  -0.03159
   D78       -2.02677  -0.00012  -0.00798   0.00069  -0.00726  -2.03403
   D79        2.01556   0.00002  -0.00865   0.00056  -0.00807   2.00749
   D80        2.99705  -0.00002  -0.01058  -0.00049  -0.01109   2.98596
   D81        0.99861  -0.00009  -0.01340  -0.00170  -0.01509   0.98352
   D82       -1.24225   0.00004  -0.01407  -0.00184  -0.01590  -1.25815
   D83       -1.06339   0.00001   0.00052  -0.00013   0.00039  -1.06300
   D84        3.09033   0.00001   0.00007   0.00003   0.00010   3.09043
   D85        1.06484   0.00000   0.00010  -0.00015  -0.00006   1.06479
   D86        1.06164  -0.00001   0.00056  -0.00020   0.00036   1.06200
   D87       -1.06782   0.00000   0.00010  -0.00005   0.00006  -1.06776
   D88       -3.09331  -0.00002   0.00013  -0.00022  -0.00009  -3.09340
   D89        3.14018   0.00000   0.00050  -0.00019   0.00031   3.14049
   D90        1.01071   0.00001   0.00005  -0.00004   0.00001   1.01073
   D91       -1.01477  -0.00001   0.00008  -0.00021  -0.00014  -1.01492
   D92       -0.01814   0.00004  -0.00091  -0.00116  -0.00208  -0.02022
   D93        3.12120   0.00004  -0.00257  -0.00082  -0.00340   3.11780
   D94        2.11211   0.00004  -0.00046  -0.00126  -0.00173   2.11038
   D95       -1.03174   0.00004  -0.00212  -0.00092  -0.00305  -1.03478
   D96       -2.14713   0.00003  -0.00069  -0.00114  -0.00183  -2.14896
   D97        0.99221   0.00003  -0.00235  -0.00080  -0.00315   0.98906
   D98        3.13867   0.00001  -0.00134  -0.00013  -0.00147   3.13720
   D99        0.01208  -0.00001  -0.00171   0.00035  -0.00138   0.01070
   D100      -0.00097   0.00001   0.00009  -0.00041  -0.00034  -0.00131
   D101      -3.12757  -0.00001  -0.00028   0.00006  -0.00024  -3.12781
   D102      -3.13884  -0.00001   0.00138   0.00006   0.00145  -3.13739
   D103      -0.00012   0.00001   0.00222   0.00001   0.00222   0.00210
   D104       0.00102  -0.00001   0.00011   0.00032   0.00044   0.00147
   D105       3.13975   0.00002   0.00095   0.00026   0.00121   3.14096
   D106       0.00057  -0.00001  -0.00026   0.00036   0.00011   0.00068
   D107      -3.10607  -0.00008   0.00321   0.00137   0.00451  -3.10156
   D108       3.12803   0.00001   0.00008  -0.00008   0.00002   3.12805
   D109       0.02139  -0.00006   0.00355   0.00093   0.00442   0.02581
   D110      -0.00071   0.00000  -0.00029  -0.00010  -0.00040  -0.00111
   D111       3.14021   0.00002   0.00070  -0.00005   0.00063   3.14084
   D112      -3.13943  -0.00002  -0.00113  -0.00005  -0.00117  -3.14060
   D113       0.00149  -0.00001  -0.00014   0.00001  -0.00014   0.00135
   D114       0.00009   0.00001   0.00033  -0.00015   0.00017   0.00027
   D115       3.09849   0.00008  -0.00361  -0.00137  -0.00505   3.09344
   D116      -3.14080  -0.00001  -0.00070  -0.00021  -0.00089   3.14149
   D117      -0.04240   0.00006  -0.00464  -0.00143  -0.00612  -0.04852
   D118      -0.98245  -0.00003   0.00417   0.00222   0.00639  -0.97606
   D119       0.98823   0.00009   0.00952   0.00357   0.01307   1.00130
   D120      -3.13755   0.00002   0.00966   0.00450   0.01415  -3.12340
   D121       2.20674  -0.00011   0.00864   0.00357   0.01222   2.21897
   D122      -2.10577   0.00001   0.01399   0.00492   0.01891  -2.08687
   D123       0.05164  -0.00006   0.01413   0.00585   0.01998   0.07162
   D124      -1.06802   0.00005   0.03123   0.01511   0.04632  -1.02170
   D125      -3.00952  -0.00014   0.02692   0.01407   0.04098  -2.96854
   D126       1.03285   0.00003   0.02924   0.01436   0.04364   1.07649
   D127       1.96335   0.00031   0.02863   0.01572   0.04433   2.00768
   D128       0.02185   0.00013   0.02432   0.01468   0.03899   0.06084
   D129      -2.21897   0.00030   0.02665   0.01498   0.04165  -2.17732
         Item               Value     Threshold  Converged?
 Maximum Force            0.000530     0.000450     NO 
 RMS     Force            0.000099     0.000300     YES
 Maximum Displacement     0.077214     0.001800     NO 
 RMS     Displacement     0.014860     0.001200     NO 
 Predicted change in Energy=-7.332020D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.281732   -3.180595    1.620356
      3          6           0       -2.035566   -2.721128    0.916203
      4          6           0       -1.818872   -1.756246   -0.055510
      5          7           0       -0.758167   -3.216228    1.212740
      6          6           0        0.168178   -2.564521    0.446744
      7          7           0       -0.440375   -1.655344   -0.343998
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.747506    3.862409    1.358826
     10          6           0       -1.796595    3.348304    0.312741
     11          6           0       -1.419813    2.062730   -0.041775
     12          7           0       -1.027966    4.180885   -0.511793
     13          6           0       -0.234440    3.412528   -1.317954
     14          7           0       -0.441473    2.104081   -1.061863
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.869561    0.032939    1.054680
     17          6           0        4.858693   -0.063808   -0.056976
     18          6           0        3.474112    0.006227   -0.064644
     19          7           0        5.209028   -0.257174   -1.400390
     20          6           0        4.075070   -0.296728   -2.163587
     21          7           0        2.985418   -0.139173   -1.383833
     22          1           0       -4.314475   -2.998496    3.535476
     23          1           0       -3.386391   -1.551960    3.097447
     24          1           0       -2.553286   -3.001274    3.699775
     25          1           0       -4.149529   -2.839943    1.045054
     26          1           0       -3.325663   -4.278330    1.626380
     27          1           0       -2.561551   -1.160089   -0.563619
     28          1           0       -0.558553   -3.950594    1.883396
     29          1           0        1.226841   -2.770645    0.483229
     30          1           0       -1.549763    3.327882    3.125275
     31          1           0       -2.785026    4.565766    3.425853
     32          1           0       -1.294242    4.997260    2.573834
     33          1           0       -3.513277    3.099255    1.537775
     34          1           0       -3.275851    4.747731    0.980244
     35          1           0       -1.780187    1.135448    0.375606
     36          1           0       -1.066127    5.194672   -0.515780
     37          1           0        0.449987    3.822025   -2.044667
     38          1           0        4.667890    1.223368    2.455230
     39          1           0        4.549524   -0.537334    2.715249
     40          1           0        6.005049    0.339766    3.202509
     41          1           0        6.462683   -0.892625    1.088234
     42          1           0        6.576546    0.845262    0.831900
     43          1           0        2.822001    0.161981    0.780647
     44          1           0        6.157054   -0.350905   -1.749816
     45          1           0        4.083513   -0.435784   -3.233600
     46          8           0       -0.079083   -0.289400   -4.066556
     47          1           0        0.053678   -1.095708   -4.605280
     48          1           0       -0.613054    0.348462   -4.582395
     49         20           0        0.589723    0.016892   -1.791106
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553228   0.000000
     3  C    2.547197   1.503288   0.000000
     4  C    3.612622   2.641450   1.386427   0.000000
     5  N    3.269556   2.556522   1.401715   2.205697   0.000000
     6  C    4.420244   3.695781   2.258629   2.203165   1.367328
     7  N    4.620280   3.776028   2.295350   1.411970   2.227281
     8  C    6.995964   7.569138   7.155638   6.574600   7.681010
     9  C    6.763146   7.068077   6.636696   5.867878   7.354312
    10  C    6.790581   6.822171   6.104037   5.117864   6.706817
    11  C    5.980821   5.807055   4.917537   3.839794   5.466166
    12  N    8.065849   7.988550   7.119847   6.006934   7.600269
    13  C    8.121426   7.835108   6.771797   5.551613   7.114710
    14  N    6.954382   6.571847   5.453120   4.220438   5.794808
    15  C    9.117364   9.221069   8.003173   7.745169   7.037937
    16  C    9.844040   9.715604   8.372281   7.971556   7.383010
    17  C    9.189035   8.876617   7.452464   6.888702   6.564985
    18  C    7.996532   7.657447   6.225518   5.578716   5.470659
    19  N    9.979817   9.474403   7.995111   7.310766   7.154848
    20  C    9.413888   8.761133   7.259662   6.427499   6.579000
    21  N    8.170401   7.586342   6.096469   5.240284   5.497716
    22  H    1.095196   2.183438   3.482952   4.546031   4.253215
    23  H    1.096345   2.201182   2.819487   3.527036   3.637234
    24  H    1.097470   2.210605   2.845134   4.023881   3.074736
    25  H    2.178683   1.095485   2.121217   2.795998   3.416292
    26  H    2.182215   1.098630   2.143264   3.385274   2.809128
    27  H    4.017041   3.061185   2.214357   1.079421   3.261189
    28  H    3.332077   2.842146   2.151422   3.187934   1.014357
    29  H    5.291350   4.667800   3.291385   3.255090   2.161246
    30  H    6.251388   6.901070   6.458058   6.003180   6.863657
    31  H    7.247154   7.969482   7.743310   7.281564   8.340591
    32  H    7.941746   8.469743   7.929111   7.266259   8.342741
    33  H    5.950992   6.284660   6.037122   5.383814   6.897942
    34  H    7.687748   7.954127   7.571410   6.745168   8.355682
    35  H    4.917248   4.736272   3.902646   2.923911   4.547791
    36  H    8.932087   8.922841   8.102486   7.006692   8.592197
    37  H    9.098520   8.740413   7.599841   6.342049   7.849034
    38  H    8.955976   9.126248   7.928680   7.567034   7.120104
    39  H    8.217621   8.337518   7.167212   7.051193   6.132340
    40  H    9.854000  10.056861   8.902121   8.730504   7.895908
    41  H   10.197713  10.023552   8.694437   8.404650   7.586521
    42  H   10.791444  10.677773   9.321733   8.833934   8.392779
    43  H    7.188975   7.009528   5.650367   5.090821   4.941315
    44  H   10.936161  10.414217   8.935583   8.274120   8.050285
    45  H   10.023480   9.238058   7.738655   6.832424   7.137412
    46  O    8.215908   7.138413   5.879542   4.611615   6.074408
    47  H    8.557372   7.364120   6.123210   4.964188   6.245402
    48  H    8.677975   7.619069   6.456044   5.135804   6.805267
    49  Ca   6.825059   6.070434   4.660302   3.457982   4.614429
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349893   0.000000
     8  C    7.473652   6.799390   0.000000
     9  C    7.116076   6.218365   1.553174   0.000000
    10  C    6.232157   5.225622   2.550314   1.504271   0.000000
    11  C    4.916484   3.856775   3.537937   2.638806   1.385765
    12  N    6.917374   5.868134   3.369997   2.560755   1.401371
    13  C    6.245107   5.164719   4.479317   3.699060   2.259118
    14  N    4.944028   3.827350   4.599914   3.777465   2.296515
    15  C    6.134418   6.601781   8.270198   8.808047   7.952855
    16  C    6.294612   6.679962   9.099437   9.434574   8.385229
    17  C    5.339309   5.540351   8.575024   8.676055   7.488127
    18  C    4.218940   4.261698   7.468385   7.456872   6.252379
    19  N    5.843451   5.914947   9.454909   9.375003   8.063066
    20  C    5.217328   5.054304   9.023553   8.732317   7.341315
    21  N    4.143690   3.887942   7.803821   7.510077   6.156988
    22  H    5.461024   5.644734   7.601502   7.366493   7.550339
    23  H    4.548238   4.531361   5.927586   5.722445   5.856161
    24  H    4.263722   4.756891   7.296265   7.254510   7.236140
    25  H    4.367658   4.134074   7.539595   6.854608   6.660854
    26  H    4.066400   4.368905   8.649669   8.165628   7.888551
    27  H    3.231824   2.189269   6.304146   5.381065   4.656047
    28  H    2.124454   3.200534   8.333670   8.130788   7.567933
    29  H    1.079159   2.169749   8.020961   7.781999   6.827281
    30  H    6.696735   6.172450   1.096317   2.200147   2.823418
    31  H    8.272696   7.642733   1.095354   2.183740   3.485782
    32  H    7.990226   7.314367   1.097015   2.208191   2.843230
    33  H    6.842647   5.965736   2.176121   1.095825   2.123613
    34  H    8.100307   7.126914   2.182477   1.098302   2.142932
    35  H    4.182219   3.178278   3.862601   3.055935   2.213809
    36  H    7.915493   6.880683   3.504023   2.848878   2.151536
    37  H    6.861087   5.804016   5.375608   4.670049   3.290732
    38  H    6.215265   6.497464   7.351661   7.946996   7.134086
    39  H    5.334022   5.958862   8.125467   8.628110   7.819428
    40  H    7.078007   7.622445   8.946370   9.613293   8.846904
    41  H    6.544275   7.091209  10.050772  10.368758   9.316788
    42  H    7.269260   7.541416   9.441986   9.814213   8.754669
    43  H    3.819434   3.900076   6.614938   6.711696   5.630543
    44  H    6.752156   6.870514  10.386720  10.329902   9.011039
    45  H    5.779817   5.504788   9.713635   9.285885   7.840377
    46  O    5.060355   3.981680   8.360275   7.334356   5.946510
    47  H    5.262458   4.326177   9.269251   8.246218   6.881837
    48  H    5.864131   4.691382   8.366321   7.225082   5.861926
    49  Ca   3.442290   2.439590   6.685191   5.987251   4.606407
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204778   0.000000
    13  C    2.203564   1.367461   0.000000
    14  N    1.414015   2.227031   1.349251   0.000000
    15  C    7.313738   7.938882   7.329822   6.905570   0.000000
    16  C    7.645733   8.199706   7.369521   6.971265   1.543016
    17  C    6.628879   7.271659   6.294043   5.813888   2.542752
    18  C    5.308505   6.156006   5.189126   4.552718   3.065359
    19  N    7.153274   7.706236   6.565429   6.133375   3.873284
    20  C    6.345303   6.987018   5.748526   5.232289   4.775930
    21  N    5.104465   5.960756   4.794414   4.108459   4.448060
    22  H    6.840453   8.872714   9.016856   7.884920  10.148247
    23  H    5.175725   7.173166   7.353686   6.272084   8.830376
    24  H    6.397507   8.464474   8.467083   7.293668   8.537462
    25  H    5.715658   7.839641   7.746297   6.529331   9.978758
    26  H    6.828180   9.022723   8.796252   7.502025   9.724684
    27  H    3.458677   5.557030   5.185874   3.924001   8.468876
    28  H    6.372450   8.489890   8.035499   6.734044   7.187942
    29  H    5.535514   7.375500   6.603879   5.378990   5.395627
    30  H    3.412873   3.772022   4.634600   4.500902   7.462345
    31  H    4.489258   4.329025   5.508098   5.629541   9.139905
    32  H    3.933020   3.202884   4.333655   4.723980   8.049637
    33  H    2.819921   3.398151   4.359369   4.145416   9.227203
    34  H    3.420326   2.756896   4.039141   4.380957   9.714589
    35  H    1.078855   3.260062   3.231496   2.190142   7.353238
    36  H    3.187293   1.014512   2.123964   3.200024   8.512707
    37  H    3.256202   2.159358   1.079001   2.170700   7.445566
    38  H    6.633227   7.070567   6.562179   6.265078   1.096937
    39  H    7.070679   7.986476   7.399625   6.793652   1.097250
    40  H    8.283874   8.832527   8.295039   7.928135   1.094532
    41  H    8.493809   9.187514   8.317183   7.827550   2.171891
    42  H    8.135558   8.411926   7.589615   7.377232   2.171169
    43  H    4.720403   5.713513   4.930721   4.221002   2.921337
    44  H    8.133385   8.584541   7.429747   7.073952   4.333597
    45  H    6.834977   7.406017   6.092941   5.625198   5.827246
    46  O    4.850663   5.789661   4.613374   3.858531   8.411307
    47  H    5.742167   6.765280   5.586923   4.799961   8.844343
    48  H    4.920041   5.606194   4.493153   3.937738   9.129975
    49  Ca   3.359144   4.646762   3.526111   2.439573   6.279594
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505654   0.000000
    18  C    2.644197   1.386372   0.000000
    19  N    2.558875   1.401744   2.205342   0.000000
    20  C    3.699476   2.259675   2.204199   1.367441   0.000000
    21  N    3.780774   2.296822   1.414292   2.226800   1.349141
    22  H   10.911394  10.279353   9.091276  11.071347  10.495872
    23  H    9.610278   8.952451   7.713188   9.787146   9.215611
    24  H    9.335273   8.813586   7.716569   9.684796   9.253577
    25  H   10.422846   9.490493   8.212918  10.011668   9.187348
    26  H   10.171825   9.358395   8.213034   9.908177   9.218886
    27  H    8.667518   7.517881   6.167536   7.867486   6.881136
    28  H    7.607624   6.943968   5.976092   7.595366   7.155366
    29  H    5.453576   4.561702   3.614057   5.071821   4.608504
    30  H    8.377970   7.918244   6.815298   8.889068   8.529280
    31  H   10.053400   9.591115   8.494102  10.509913  10.096862
    32  H    8.847168   8.390124   7.389802   9.257216   8.904998
    33  H    9.882982   9.090549   7.807571   9.796787   9.100319
    34  H   10.289479   9.507762   8.314785  10.134578   9.453374
    35  H    7.758564   6.760183   5.392274   7.344569   6.540846
    36  H    8.787127   7.935087   6.909215   8.359590   7.700822
    37  H    7.303076   6.203814   5.256057   6.301066   5.488124
    38  H    2.196058   2.829206   3.042418   4.165410   4.898531
    39  H    2.196633   2.829318   3.029815   4.177549   4.907753
    40  H    2.173860   3.478685   4.146225   4.709211   5.738026
    41  H    1.099813   2.138043   3.326954   2.858094   4.078006
    42  H    1.099694   2.137178   3.336596   2.840527   4.066260
    43  H    3.062576   2.213754   1.078900   3.260447   3.232509
    44  H    2.845205   2.152644   3.188343   1.014711   2.123394
    45  H    4.668942   3.290928   3.257149   2.158551   1.079043
    46  O    7.856038   6.364688   5.359840   5.922297   4.569281
    47  H    8.193502   6.696271   5.790595   6.127976   4.771983
    48  H    8.596538   7.112622   6.101812   6.662476   5.314641
    49  Ca   5.997954   4.608451   3.361619   4.643894   3.519197
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.255472   0.000000
    23  H    7.916930   1.773605   0.000000
    24  H    8.044373   1.768838   1.776900   0.000000
    25  H    8.006318   2.500909   2.540393   3.101864   0.000000
    26  H    8.125500   2.502073   3.098518   2.554683   1.756602
    27  H    5.699464   4.822351   3.773238   4.643981   2.816277
    28  H    6.145034   4.212221   3.901798   2.859965   3.851166
    29  H    3.674664   6.330427   5.440702   4.968774   5.406090
    30  H    7.274641   6.916282   5.214100   6.433920   7.009149
    31  H    8.863834   7.718115   6.155978   7.575542   7.897759
    32  H    7.769270   8.601086   6.895183   8.174930   8.480070
    33  H    7.826637   6.466475   4.907390   6.543109   5.993468
    34  H    8.286989   8.222651   6.646870   8.244090   7.638082
    35  H    5.237488   5.787650   4.148550   5.362858   4.676075
    36  H    6.754142   9.700126   7.997255   9.335742   8.746348
    37  H    4.749337  10.017865   8.368922   9.411465   8.665088
    38  H    4.407453   9.983684   8.543204   8.458243   9.810504
    39  H    4.405387   9.235831   8.009638   7.582229   9.152327
    40  H    5.511996  10.851149   9.580648   9.200810  10.857285
    41  H    4.332457  11.250369  10.073525   9.620511  10.789484
    42  H    4.332989  11.861624  10.494736  10.313795  11.343494
    43  H    2.191432   8.276894   6.844653   6.886305   7.594978
    44  H    3.199696  12.024848  10.771065  10.610962  10.965048
    45  H    2.171503  11.086662   9.855326   9.934813   9.584876
    46  O    4.075627   9.114200   7.990950   8.590217   7.014440
    47  H    4.459571   9.432564   8.448327   8.910745   7.255039
    48  H    4.839172   9.529034   8.383494   9.142186   7.371620
    49  Ca   2.435073   7.843226   6.493745   7.009821   6.218185
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886308   0.000000
    28  H    2.798280   4.217440   0.000000
    29  H    4.930031   4.247552   2.557416   0.000000
    30  H    7.953299   5.896909   7.449897   7.202914   0.000000
    31  H    9.041483   6.982209   8.936708   8.864369   1.774423
    32  H    9.542584   7.025854   9.004556   8.430115   1.776570
    33  H    7.380502   4.843929   7.651811   7.618170   2.535313
    34  H    9.049295   6.147851   9.157524   8.777655   3.097823
    35  H    5.767315   2.600417   5.443680   4.930656   3.524278
    36  H    9.971566   6.528520   9.468346   8.348772   4.120205
    37  H    9.661671   6.007023   8.767009   7.103313   5.565203
    38  H    9.739228   8.188965   7.376488   5.628654   6.598269
    39  H    8.786311   7.855329   6.199579   4.583647   7.232519
    40  H   10.529634   9.477338   7.951611   6.316677   8.124653
    41  H   10.371322   9.178069   7.699429   5.595268   9.282322
    42  H   11.177483   9.459055   8.661149   6.466506   8.801129
    43  H    7.630557   5.704170   5.436678   3.351609   5.884941
    44  H   10.804874   8.836058   8.441408   5.928628   9.833363
    45  H    9.658180   7.197936   7.751535   5.237075   9.291623
    46  O    7.672116   4.380789   7.002582   5.344395   8.183524
    47  H    7.770625   4.814415   7.115343   5.484035   9.049897
    48  H    8.204532   4.714120   7.764748   6.226924   8.316402
    49  Ca   6.742284   3.580857   5.528241   3.653612   6.301655
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770469   0.000000
    33  H    2.499169   3.098380   0.000000
    34  H    2.501005   2.555107   1.756327   0.000000
    35  H    4.699019   4.470116   2.865445   3.956157   0.000000
    36  H    4.345873   3.104307   3.820525   2.705684   4.216841
    37  H    6.398832   5.074846   5.391081   4.887626   4.248423
    38  H    8.225552   7.057149   8.443470   8.814747   6.775712
    39  H    8.963382   8.049928   8.923004   9.600972   6.952509
    40  H    9.755736   8.681425  10.049112  10.512076   8.320721
    41  H   10.989932   9.852291  10.754393  11.254524   8.518558
    42  H   10.402393   9.067675  10.362590  10.598160   8.374211
    43  H    7.604550   6.598401   7.023999   7.632348   4.721422
    44  H   11.442116  10.139952  10.780871  11.064765   8.350238
    45  H   10.795399   9.600234   9.642289   9.939092   7.062444
    46  O    9.329039   8.574390   7.394944   7.814231   4.965557
    47  H   10.227884   9.512140   8.249728   8.742403   5.757634
    48  H    9.307800   8.560779   7.309900   7.575421   5.153962
    49  Ca   7.700510   6.885208   6.116945   6.708493   3.400336
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553480   0.000000
    38  H    7.581367   6.692743   0.000000
    39  H    8.650491   7.646373   1.783729   0.000000
    40  H    9.348654   8.397482   1.768381   1.767846   0.000000
    41  H    9.813818   8.258058   3.093119   2.536451   2.489653
    42  H    8.896295   7.393950   2.533995   3.093120   2.490366
    43  H    6.490473   5.196612   2.708889   2.686273   4.003601
    44  H    9.189702   7.076080   4.730577   4.749286   5.002565
    45  H    8.099838   5.722326   5.954584   5.967938   6.761455
    46  O    6.607368   4.612133   8.207066   8.214521   9.500096
    47  H    7.585964   5.558587   8.747563   8.608981   9.921742
    48  H    6.342584   4.431225   8.842059   8.982898  10.217832
    49  Ca   5.583700   3.816132   6.009859   6.024486   7.373344
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760376   0.000000
    43  H    3.802811   3.816557   0.000000
    44  H    2.905409   2.876117   4.217687   0.000000
    45  H    4.954534   4.938075   4.250048   2.551155   0.000000
    46  O    8.350476   8.341447   5.667046   6.652855   4.247640
    47  H    8.575120   8.710803   6.184949   6.779351   4.307734
    48  H    9.152179   9.013975   6.371545   7.372040   4.948942
    49  Ca   6.603748   6.588506   3.408523   5.579620   3.806872
                   46         47         48         49
    46  O    0.000000
    47  H    0.978765   0.000000
    48  H    0.978817   1.590812   0.000000
    49  Ca   2.391399   3.073238   3.057434   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.258026   -3.402204   -1.727265
      2          6           0        3.793649   -3.709779   -0.277345
      3          6           0        2.453366   -3.110969    0.046599
      4          6           0        2.086138   -2.006360    0.799701
      5          7           0        1.246626   -3.602822   -0.469798
      6          6           0        0.215777   -2.815210   -0.037823
      7          7           0        0.687835   -1.819215    0.741514
      8          6           0        3.323818    3.474072   -2.614734
      9          6           0        3.678765    3.307925   -1.111818
     10          6           0        2.483860    2.985447   -0.256807
     11          6           0        1.952790    1.779418    0.171917
     12          7           0        1.604916    3.955395    0.243688
     13          6           0        0.600580    3.340981    0.939213
     14          7           0        0.773677    2.003023    0.919668
     15          6           0       -4.062066   -0.134330   -3.522652
     16          6           0       -5.015984   -0.152850   -2.309971
     17          6           0       -4.291876   -0.116703   -0.990368
     18          6           0       -2.943509   -0.091242   -0.668988
     19          7           0       -4.949413   -0.097608    0.247441
     20          6           0       -4.022978   -0.060502    1.252547
     21          7           0       -2.777056   -0.055531    0.735021
     22          1           0        5.243113   -3.846770   -1.904518
     23          1           0        4.337187   -2.322001   -1.897173
     24          1           0        3.568681   -3.816723   -2.473871
     25          1           0        4.529028   -3.316040    0.432779
     26          1           0        3.765461   -4.797152   -0.123033
     27          1           0        2.731969   -1.365957    1.381025
     28          1           0        1.156261   -4.421511   -1.061830
     29          1           0       -0.818301   -2.990023   -0.292204
     30          1           0        2.879862    2.556925   -3.019277
     31          1           0        4.229821    3.695959   -3.188952
     32          1           0        2.616484    4.296940   -2.776004
     33          1           0        4.413237    2.502261   -1.000965
     34          1           0        4.164688    4.221930   -0.744747
     35          1           0        2.336527    0.789374   -0.019096
     36          1           0        1.707816    4.956826    0.118058
     37          1           0       -0.202222    3.875521    1.422968
     38          1           0       -3.452582    0.777537   -3.539941
     39          1           0       -3.394523   -1.005159   -3.522253
     40          1           0       -4.640842   -0.163117   -4.451193
     41          1           0       -5.645674   -1.053457   -2.354534
     42          1           0       -5.700025    0.705997   -2.371604
     43          1           0       -2.108046   -0.083563   -1.351607
     44          1           0       -5.956012   -0.107787    0.375081
     45          1           0       -4.282757   -0.039284    2.299638
     46          8           0       -0.416748    0.093722    4.054269
     47          1           0       -0.720879   -0.619221    4.651929
     48          1           0        0.027260    0.783261    4.588568
     49         20           0       -0.530989    0.081330    1.665632
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810072      0.1328485      0.1081071
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.6627503852 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12402 LenP2D=   47846.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.75D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.000913   -0.000567   -0.002600 Ang=  -0.32 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11922612     A.U. after    9 cycles
            NFock=  9  Conv=0.78D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12402 LenP2D=   47846.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000010930   -0.000042196   -0.000119589
      3        6           0.000032556   -0.000003570    0.000078521
      4        6          -0.000167126    0.000060439   -0.000112330
      5        7           0.000012616    0.000111362   -0.000067609
      6        6          -0.000190425   -0.000155661    0.000131294
      7        7           0.000650597   -0.000092245   -0.000057266
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000055322   -0.000109088    0.000080300
     10        6           0.000151115    0.000086139    0.000065416
     11        6          -0.000168794    0.000197546    0.000018734
     12        7          -0.000151476   -0.000079502   -0.000169052
     13        6           0.000077613    0.000087039   -0.000091765
     14        7           0.000224238   -0.000269629    0.000256283
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000161603   -0.000023326   -0.000090467
     17        6          -0.000474886    0.000031170    0.000486610
     18        6           0.000277712    0.000069280    0.000147897
     19        7          -0.000028356   -0.000075241   -0.000468282
     20        6           0.000370847   -0.000227314    0.000308261
     21        7          -0.000101718    0.000444924   -0.000658997
     22        1           0.000006589   -0.000000769    0.000006264
     23        1           0.000001132    0.000004536   -0.000004991
     24        1          -0.000002411   -0.000002371    0.000007664
     25        1          -0.000013260    0.000015010    0.000002063
     26        1          -0.000025321    0.000013711   -0.000018050
     27        1          -0.000026725    0.000025526    0.000037025
     28        1           0.000016946    0.000019764    0.000030804
     29        1           0.000006850   -0.000010836   -0.000019693
     30        1           0.000013300    0.000005807    0.000012020
     31        1           0.000010928    0.000000000    0.000000867
     32        1           0.000021575    0.000000806    0.000012383
     33        1          -0.000016443   -0.000010250   -0.000017509
     34        1          -0.000024214    0.000001707   -0.000013710
     35        1          -0.000009095   -0.000029487    0.000002286
     36        1           0.000081061    0.000016561    0.000066764
     37        1          -0.000010293    0.000003949   -0.000021526
     38        1          -0.000007983    0.000007273    0.000003239
     39        1          -0.000007690    0.000004462   -0.000010010
     40        1          -0.000018047    0.000010756    0.000007249
     41        1          -0.000006023    0.000011843   -0.000016560
     42        1          -0.000033888    0.000014660    0.000004633
     43        1          -0.000032029    0.000022844   -0.000006888
     44        1           0.000020464   -0.000005392    0.000056078
     45        1          -0.000046089    0.000033488   -0.000023270
     46        8          -0.000200455   -0.000504849    0.000389022
     47        1          -0.000038363    0.000027329   -0.000219842
     48        1           0.000292870    0.000320439   -0.000173032
     49       20          -0.000637764    0.000022259    0.000199058
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000658997 RMS     0.000163721

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000481814 RMS     0.000085459
 Search for a local minimum.
 Step number  32 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   27   28   29   30   31
                                                     32
 DE= -2.92D-05 DEPred=-7.33D-06 R= 3.98D+00
 TightC=F SS=  1.41D+00  RLast= 1.20D-01 DXNew= 3.6199D+00 3.6073D-01
 Trust test= 3.98D+00 RLast= 1.20D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00055   0.00137   0.00228   0.00230   0.00231
     Eigenvalues ---    0.00287   0.00445   0.00698   0.00811   0.01429
     Eigenvalues ---    0.01456   0.01581   0.01791   0.01835   0.01855
     Eigenvalues ---    0.01890   0.01912   0.01988   0.02055   0.02214
     Eigenvalues ---    0.02265   0.02278   0.02540   0.02653   0.02793
     Eigenvalues ---    0.03079   0.03271   0.03544   0.04008   0.04009
     Eigenvalues ---    0.04112   0.04212   0.04560   0.04763   0.05309
     Eigenvalues ---    0.05327   0.05333   0.05345   0.05356   0.05397
     Eigenvalues ---    0.05546   0.05550   0.05565   0.05775   0.08012
     Eigenvalues ---    0.08675   0.08891   0.09415   0.09471   0.09484
     Eigenvalues ---    0.09968   0.11544   0.11706   0.12078   0.12896
     Eigenvalues ---    0.12923   0.12967   0.14121   0.15375   0.15977
     Eigenvalues ---    0.15989   0.15996   0.15999   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16005   0.16006
     Eigenvalues ---    0.16011   0.16013   0.16019   0.16047   0.16101
     Eigenvalues ---    0.16157   0.16402   0.19013   0.20356   0.20802
     Eigenvalues ---    0.22022   0.22377   0.22786   0.23234   0.23312
     Eigenvalues ---    0.23449   0.23597   0.24068   0.24594   0.24957
     Eigenvalues ---    0.26242   0.27408   0.27443   0.28104   0.31930
     Eigenvalues ---    0.32061   0.32413   0.33714   0.33720   0.33782
     Eigenvalues ---    0.33794   0.33874   0.33910   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34210   0.34238
     Eigenvalues ---    0.34319   0.34546   0.35724   0.36135   0.36241
     Eigenvalues ---    0.36324   0.36360   0.36408   0.39304   0.39774
     Eigenvalues ---    0.40331   0.42623   0.42983   0.43054   0.45312
     Eigenvalues ---    0.45433   0.45577   0.45606   0.45673   0.47181
     Eigenvalues ---    0.49072   0.49587   0.49928   0.52315   0.53073
     Eigenvalues ---    0.54339   0.54835   0.560711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-5.69107077D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.95275   -0.56463   -1.17180    0.63191    0.15178
 Iteration  1 RMS(Cart)=  0.01467131 RMS(Int)=  0.00012733
 Iteration  2 RMS(Cart)=  0.00015506 RMS(Int)=  0.00001700
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001700
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00006   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00014   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00003   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00004   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00007   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93518   0.00002   0.00010  -0.00001   0.00009   2.93526
    R2        2.06962   0.00000   0.00001   0.00000   0.00001   2.06963
    R3        2.07179   0.00000   0.00000   0.00000  -0.00001   2.07178
    R4        2.07392   0.00000   0.00002  -0.00001   0.00002   2.07393
    R5        2.84080  -0.00006  -0.00005   0.00002  -0.00003   2.84077
    R6        2.07017   0.00001   0.00002   0.00001   0.00003   2.07020
    R7        2.07611  -0.00001  -0.00003  -0.00002  -0.00005   2.07606
    R8        2.61997  -0.00006  -0.00028   0.00004  -0.00024   2.61973
    R9        2.64886  -0.00002   0.00046  -0.00011   0.00035   2.64920
   R10        2.66824   0.00011   0.00019   0.00013   0.00032   2.66856
   R11        2.03981   0.00002   0.00009   0.00001   0.00009   2.03990
   R12        2.58388  -0.00008  -0.00030   0.00001  -0.00029   2.58359
   R13        1.91686   0.00001   0.00000   0.00001   0.00002   1.91687
   R14        2.55093   0.00003   0.00006   0.00002   0.00009   2.55101
   R15        2.03932   0.00001   0.00000   0.00001   0.00001   2.03932
   R16        4.61016  -0.00017  -0.00482   0.00006  -0.00476   4.60539
   R17        2.93507  -0.00007  -0.00028  -0.00004  -0.00031   2.93476
   R18        2.07174   0.00001   0.00003   0.00001   0.00003   2.07176
   R19        2.06992  -0.00001  -0.00001  -0.00001   0.00000   2.06992
   R20        2.07306   0.00001   0.00001   0.00000   0.00002   2.07307
   R21        2.84266   0.00003   0.00007   0.00002   0.00008   2.84274
   R22        2.07081   0.00002   0.00007   0.00001   0.00008   2.07089
   R23        2.07549   0.00002  -0.00001   0.00001   0.00000   2.07549
   R24        2.61872  -0.00005  -0.00045   0.00010  -0.00037   2.61835
   R25        2.64821   0.00001   0.00079  -0.00025   0.00054   2.64875
   R26        2.67210   0.00008  -0.00009   0.00004  -0.00007   2.67203
   R27        2.03874   0.00003   0.00012   0.00000   0.00012   2.03886
   R28        2.58413   0.00001  -0.00028   0.00007  -0.00021   2.58392
   R29        1.91715   0.00001   0.00002   0.00001   0.00002   1.91717
   R30        2.54971   0.00010   0.00031  -0.00001   0.00030   2.55001
   R31        2.03902   0.00001   0.00002  -0.00001   0.00001   2.03903
   R32        4.61013  -0.00007  -0.00610   0.00046  -0.00565   4.60448
   R33        2.91588   0.00001  -0.00019   0.00005  -0.00012   2.91576
   R34        2.07291   0.00001   0.00004   0.00002   0.00004   2.07295
   R35        2.07350   0.00000   0.00002   0.00000   0.00001   2.07352
   R36        2.06837  -0.00001   0.00001  -0.00002   0.00000   2.06836
   R37        2.84527   0.00003   0.00010   0.00002   0.00012   2.84539
   R38        2.07834  -0.00001  -0.00005   0.00000  -0.00005   2.07829
   R39        2.07812  -0.00001   0.00004  -0.00003   0.00001   2.07813
   R40        2.61986  -0.00021  -0.00038  -0.00008  -0.00047   2.61939
   R41        2.64891   0.00031   0.00049   0.00021   0.00071   2.64962
   R42        2.67263   0.00026   0.00036   0.00015   0.00049   2.67312
   R43        2.03883   0.00002   0.00006   0.00000   0.00006   2.03889
   R44        2.58409  -0.00018  -0.00022  -0.00014  -0.00034   2.58375
   R45        1.91753   0.00000  -0.00001   0.00000  -0.00001   1.91752
   R46        2.54951   0.00009   0.00010   0.00005   0.00014   2.54965
   R47        2.03910   0.00002   0.00005   0.00001   0.00006   2.03916
   R48        4.60162   0.00006  -0.00599   0.00125  -0.00475   4.59687
   R49        1.84960   0.00009  -0.00008   0.00007  -0.00001   1.84958
   R50        1.84970   0.00014   0.00023   0.00016   0.00040   1.85009
   R51        4.51909   0.00001   0.01221  -0.00115   0.01106   4.53015
    A1        1.91730   0.00001   0.00027  -0.00004   0.00023   1.91753
    A2        1.94053  -0.00001  -0.00018  -0.00002  -0.00020   1.94033
    A3        1.95246   0.00001  -0.00002  -0.00003  -0.00005   1.95241
    A4        1.88590   0.00000  -0.00007   0.00005  -0.00001   1.88589
    A5        1.87711  -0.00001   0.00002   0.00003   0.00005   1.87716
    A6        1.88816   0.00000  -0.00004   0.00002  -0.00001   1.88815
    A7        1.97016  -0.00013  -0.00061   0.00014  -0.00048   1.96968
    A8        1.91054   0.00004  -0.00002   0.00000  -0.00001   1.91052
    A9        1.91217   0.00003   0.00031  -0.00013   0.00019   1.91236
   A10        1.89192   0.00004   0.00046  -0.00005   0.00040   1.89233
   A11        1.91889   0.00005   0.00002   0.00002   0.00004   1.91894
   A12        1.85658  -0.00002  -0.00014   0.00002  -0.00012   1.85646
   A13        2.30577  -0.00006   0.00070  -0.00028   0.00042   2.30619
   A14        2.15124   0.00004  -0.00063   0.00031  -0.00032   2.15092
   A15        1.82518   0.00002  -0.00008  -0.00001  -0.00010   1.82509
   A16        1.92359  -0.00003   0.00009  -0.00002   0.00008   1.92367
   A17        2.22276  -0.00001  -0.00020  -0.00004  -0.00024   2.22252
   A18        2.13658   0.00004   0.00015   0.00005   0.00020   2.13678
   A19        1.90767   0.00004   0.00000   0.00008   0.00008   1.90775
   A20        2.18330  -0.00001  -0.00021   0.00003  -0.00018   2.18312
   A21        2.19215  -0.00003   0.00021  -0.00011   0.00010   2.19226
   A22        1.92171  -0.00001   0.00008  -0.00003   0.00005   1.92176
   A23        2.15873   0.00001   0.00028  -0.00004   0.00024   2.15896
   A24        2.20273   0.00000  -0.00036   0.00007  -0.00029   2.20244
   A25        1.84659  -0.00001  -0.00009  -0.00003  -0.00012   1.84648
   A26        2.19249  -0.00047  -0.00357  -0.00100  -0.00458   2.18790
   A27        2.23799   0.00048   0.00358   0.00104   0.00463   2.24262
   A28        1.93919   0.00002  -0.00009   0.00002  -0.00006   1.93913
   A29        1.91762   0.00001   0.00006   0.00003   0.00008   1.91770
   A30        1.94964   0.00002   0.00016  -0.00004   0.00011   1.94975
   A31        1.88701  -0.00001  -0.00005  -0.00002  -0.00007   1.88694
   A32        1.88826  -0.00002  -0.00017  -0.00002  -0.00017   1.88808
   A33        1.88001  -0.00001   0.00009   0.00002   0.00010   1.88011
   A34        1.97295   0.00016   0.00035   0.00002   0.00033   1.97328
   A35        1.90679  -0.00001  -0.00011   0.00010  -0.00001   1.90678
   A36        1.91292  -0.00005   0.00040  -0.00015   0.00026   1.91318
   A37        1.89367  -0.00006   0.00014   0.00000   0.00014   1.89382
   A38        1.91758  -0.00005  -0.00067   0.00011  -0.00055   1.91703
   A39        1.85615   0.00001  -0.00013  -0.00009  -0.00022   1.85593
   A40        2.30075  -0.00013   0.00072  -0.00042   0.00029   2.30104
   A41        2.15656   0.00013  -0.00051   0.00041  -0.00008   2.15648
   A42        1.82504   0.00000  -0.00017   0.00002  -0.00015   1.82489
   A43        1.92362   0.00004   0.00032  -0.00002   0.00029   1.92391
   A44        2.22379  -0.00001   0.00011  -0.00009   0.00003   2.22382
   A45        2.13571  -0.00003  -0.00042   0.00010  -0.00031   2.13540
   A46        1.90850   0.00003  -0.00006   0.00004  -0.00002   1.90847
   A47        2.18386  -0.00001  -0.00044   0.00008  -0.00035   2.18351
   A48        2.19075  -0.00002   0.00048  -0.00010   0.00038   2.19113
   A49        1.92193  -0.00001   0.00004   0.00000   0.00003   1.92195
   A50        2.15543   0.00001   0.00008  -0.00001   0.00008   2.15551
   A51        2.20583   0.00001  -0.00012   0.00001  -0.00011   2.20572
   A52        1.84570  -0.00005  -0.00012  -0.00004  -0.00014   1.84555
   A53        2.07497   0.00027   0.00119   0.00021   0.00139   2.07636
   A54        2.35758  -0.00021  -0.00144  -0.00023  -0.00161   2.35597
   A55        1.94535   0.00000   0.00001  -0.00002  -0.00001   1.94535
   A56        1.94582  -0.00001   0.00009  -0.00006   0.00003   1.94585
   A57        1.91719   0.00003   0.00021   0.00004   0.00024   1.91743
   A58        1.89835   0.00000  -0.00021   0.00002  -0.00018   1.89817
   A59        1.87790  -0.00001  -0.00008   0.00000  -0.00007   1.87783
   A60        1.87668   0.00000  -0.00003   0.00002  -0.00002   1.87667
   A61        1.97273   0.00001  -0.00004   0.00006  -0.00001   1.97272
   A62        1.90916  -0.00002   0.00023  -0.00002   0.00023   1.90938
   A63        1.90830   0.00002   0.00011  -0.00007   0.00004   1.90834
   A64        1.90765  -0.00001   0.00001   0.00000   0.00003   1.90768
   A65        1.90659  -0.00001  -0.00044  -0.00001  -0.00045   1.90614
   A66        1.85576   0.00001   0.00013   0.00004   0.00018   1.85593
   A67        2.30683   0.00024   0.00081   0.00030   0.00108   2.30791
   A68        2.15156  -0.00022  -0.00078  -0.00028  -0.00103   2.15053
   A69        1.82479  -0.00002  -0.00004  -0.00003  -0.00006   1.82473
   A70        1.92310   0.00004   0.00011   0.00006   0.00017   1.92326
   A71        2.22257   0.00001   0.00000   0.00009   0.00009   2.22266
   A72        2.13741  -0.00005  -0.00012  -0.00013  -0.00024   2.13717
   A73        1.90883   0.00001  -0.00004  -0.00004  -0.00008   1.90875
   A74        2.18496  -0.00006   0.00005  -0.00017  -0.00011   2.18485
   A75        2.18939   0.00005  -0.00001   0.00021   0.00020   2.18959
   A76        1.92177   0.00005   0.00011   0.00012   0.00021   1.92198
   A77        2.15399   0.00002   0.00018   0.00008   0.00027   2.15425
   A78        2.20743  -0.00008  -0.00029  -0.00020  -0.00048   2.20695
   A79        1.84629  -0.00007  -0.00015  -0.00011  -0.00024   1.84605
   A80        2.08216  -0.00031   0.00032  -0.00001   0.00031   2.08247
   A81        2.35381   0.00039  -0.00030   0.00010  -0.00012   2.35370
   A82        1.89734  -0.00009   0.00111  -0.00022   0.00093   1.89827
   A83        2.20347   0.00028  -0.00070  -0.00036  -0.00102   2.20245
   A84        2.17797  -0.00017  -0.00024   0.00067   0.00048   2.17845
   A85        1.80355   0.00009   0.00514   0.00172   0.00686   1.81040
   A86        1.84655   0.00005   0.00182   0.00099   0.00282   1.84937
   A87        1.93749   0.00000  -0.00482  -0.00268  -0.00752   1.92997
   A88        2.00501  -0.00012  -0.00408  -0.00215  -0.00626   1.99875
   A89        1.85021   0.00010   0.00261   0.00181   0.00445   1.85466
   A90        2.01096  -0.00010  -0.00039   0.00026  -0.00011   2.01085
    D1        3.12624   0.00000   0.00113  -0.00015   0.00098   3.12722
    D2        1.01730   0.00001   0.00096  -0.00017   0.00080   1.01810
    D3       -1.01231  -0.00001   0.00096  -0.00012   0.00084  -1.01147
    D4        1.03954   0.00000   0.00114  -0.00017   0.00097   1.04052
    D5       -1.06939   0.00001   0.00098  -0.00019   0.00079  -1.06860
    D6       -3.09900  -0.00001   0.00097  -0.00014   0.00083  -3.09817
    D7       -1.07363   0.00000   0.00133  -0.00016   0.00116  -1.07247
    D8        3.10062   0.00001   0.00116  -0.00018   0.00098   3.10160
    D9        1.07101  -0.00001   0.00115  -0.00013   0.00102   1.07203
   D10       -1.81876  -0.00002   0.00369  -0.00072   0.00297  -1.81579
   D11        1.26728  -0.00003   0.00337  -0.00025   0.00313   1.27041
   D12        0.30074  -0.00003   0.00359  -0.00067   0.00292   0.30367
   D13       -2.89640  -0.00004   0.00327  -0.00020   0.00308  -2.89333
   D14        2.32353  -0.00001   0.00370  -0.00066   0.00304   2.32657
   D15       -0.87361  -0.00001   0.00338  -0.00019   0.00319  -0.87042
   D16        3.08799   0.00000  -0.00063   0.00010  -0.00053   3.08746
   D17       -0.07730   0.00001   0.00095   0.00015   0.00111  -0.07619
   D18       -0.00561   0.00000  -0.00033  -0.00032  -0.00065  -0.00626
   D19        3.11229   0.00001   0.00125  -0.00026   0.00098   3.11327
   D20       -3.09691   0.00000   0.00040  -0.00034   0.00006  -3.09685
   D21        0.05619  -0.00001   0.00074  -0.00059   0.00015   0.05634
   D22        0.00211  -0.00001   0.00018   0.00001   0.00019   0.00231
   D23       -3.12798  -0.00002   0.00053  -0.00024   0.00029  -3.12769
   D24        0.00705   0.00001   0.00036   0.00051   0.00088   0.00792
   D25       -3.02383  -0.00003   0.00075   0.00040   0.00116  -3.02267
   D26       -3.11223   0.00000  -0.00112   0.00046  -0.00066  -3.11289
   D27        0.14007  -0.00004  -0.00073   0.00035  -0.00038   0.13969
   D28        0.00228   0.00001   0.00004   0.00032   0.00036   0.00264
   D29       -3.13279   0.00000   0.00013   0.00010   0.00023  -3.13255
   D30        3.13230   0.00002  -0.00031   0.00057   0.00026   3.13256
   D31       -0.00277   0.00001  -0.00022   0.00036   0.00014  -0.00263
   D32       -0.00561  -0.00001  -0.00024  -0.00050  -0.00074  -0.00635
   D33        3.02140  -0.00005  -0.00126  -0.00056  -0.00183   3.01957
   D34        3.12926   0.00000  -0.00034  -0.00028  -0.00061   3.12865
   D35       -0.12692  -0.00004  -0.00135  -0.00034  -0.00170  -0.12862
   D36        0.80726   0.00007  -0.00096  -0.00016  -0.00111   0.80614
   D37        2.92070   0.00000  -0.00233  -0.00133  -0.00366   2.91704
   D38       -1.16924  -0.00010  -0.00456  -0.00201  -0.00658  -1.17582
   D39       -2.19858   0.00007  -0.00009  -0.00019  -0.00026  -2.19885
   D40       -0.08514   0.00000  -0.00146  -0.00136  -0.00281  -0.08795
   D41        2.10811  -0.00010  -0.00369  -0.00203  -0.00573   2.10237
   D42       -1.04318   0.00000  -0.00031  -0.00049  -0.00080  -1.04398
   D43        1.06718   0.00002   0.00002  -0.00040  -0.00040   1.06678
   D44        3.09456  -0.00001   0.00003  -0.00054  -0.00051   3.09404
   D45       -3.13062  -0.00001  -0.00022  -0.00050  -0.00073  -3.13134
   D46       -1.02025   0.00001   0.00010  -0.00042  -0.00033  -1.02058
   D47        1.00712  -0.00001   0.00011  -0.00055  -0.00044   1.00668
   D48        1.06723  -0.00001  -0.00047  -0.00052  -0.00098   1.06624
   D49       -3.10560   0.00001  -0.00015  -0.00044  -0.00058  -3.10618
   D50       -1.07822  -0.00001  -0.00014  -0.00057  -0.00070  -1.07892
   D51        1.63484   0.00006  -0.00543  -0.00161  -0.00706   1.62778
   D52       -1.45557   0.00000  -0.00693  -0.00217  -0.00911  -1.46468
   D53       -0.48295   0.00001  -0.00561  -0.00175  -0.00737  -0.49032
   D54        2.70983  -0.00005  -0.00711  -0.00231  -0.00942   2.70041
   D55       -2.50549   0.00007  -0.00517  -0.00171  -0.00689  -2.51238
   D56        0.68728   0.00001  -0.00667  -0.00227  -0.00894   0.67835
   D57       -3.09777  -0.00007  -0.00213   0.00072  -0.00140  -3.09917
   D58        0.03190  -0.00003  -0.00060  -0.00020  -0.00081   0.03109
   D59       -0.00024  -0.00001  -0.00086   0.00121   0.00036   0.00012
   D60        3.12943   0.00003   0.00066   0.00030   0.00096   3.13038
   D61        3.10362   0.00005   0.00158  -0.00027   0.00129   3.10490
   D62       -0.05108   0.00007   0.00123   0.00083   0.00204  -0.04904
   D63        0.00143   0.00001   0.00039  -0.00069  -0.00030   0.00113
   D64        3.12992   0.00003   0.00004   0.00041   0.00045   3.13037
   D65       -0.00103   0.00002   0.00102  -0.00130  -0.00029  -0.00132
   D66        3.04966   0.00006  -0.00179  -0.00187  -0.00370   3.04596
   D67       -3.13141  -0.00002  -0.00042  -0.00044  -0.00085  -3.13226
   D68       -0.08072   0.00002  -0.00323  -0.00100  -0.00426  -0.08498
   D69       -0.00217   0.00001   0.00024  -0.00010   0.00014  -0.00204
   D70        3.14029  -0.00003   0.00098  -0.00026   0.00072   3.14101
   D71       -3.13060  -0.00002   0.00060  -0.00121  -0.00061  -3.13121
   D72        0.01186  -0.00005   0.00134  -0.00137  -0.00003   0.01183
   D73        0.00194  -0.00001  -0.00076   0.00084   0.00009   0.00203
   D74       -3.02686  -0.00011   0.00254   0.00150   0.00405  -3.02281
   D75       -3.14055   0.00002  -0.00152   0.00100  -0.00051  -3.14107
   D76        0.11384  -0.00007   0.00178   0.00167   0.00345   0.11728
   D77       -0.03159  -0.00007  -0.00170  -0.00225  -0.00396  -0.03555
   D78       -2.03403  -0.00013  -0.00514  -0.00349  -0.00859  -2.04262
   D79        2.00749   0.00001  -0.00377  -0.00374  -0.00749   2.00000
   D80        2.98596   0.00001  -0.00540  -0.00300  -0.00842   2.97754
   D81        0.98352  -0.00005  -0.00884  -0.00424  -0.01305   0.97046
   D82       -1.25815   0.00009  -0.00747  -0.00449  -0.01195  -1.27010
   D83       -1.06300   0.00000   0.00014   0.00008   0.00022  -1.06277
   D84        3.09043   0.00001  -0.00002   0.00005   0.00003   3.09046
   D85        1.06479   0.00000  -0.00037   0.00005  -0.00033   1.06446
   D86        1.06200  -0.00001  -0.00005   0.00005   0.00001   1.06201
   D87       -1.06776   0.00000  -0.00021   0.00002  -0.00018  -1.06794
   D88       -3.09340  -0.00001  -0.00056   0.00002  -0.00054  -3.09394
   D89        3.14049   0.00000   0.00010   0.00006   0.00016   3.14065
   D90        1.01073   0.00001  -0.00006   0.00003  -0.00003   1.01070
   D91       -1.01492   0.00000  -0.00041   0.00003  -0.00039  -1.01531
   D92       -0.02022   0.00005   0.00358   0.00024   0.00381  -0.01641
   D93        3.11780   0.00006   0.00246  -0.00035   0.00211   3.11991
   D94        2.11038   0.00002   0.00387   0.00025   0.00411   2.11449
   D95       -1.03478   0.00004   0.00275  -0.00033   0.00241  -1.03237
   D96       -2.14896   0.00002   0.00379   0.00030   0.00408  -2.14488
   D97        0.98906   0.00004   0.00267  -0.00028   0.00239   0.99145
   D98        3.13720   0.00005  -0.00191   0.00126  -0.00066   3.13654
   D99        0.01070   0.00000  -0.00143  -0.00010  -0.00156   0.00914
   D100      -0.00131   0.00004  -0.00094   0.00177   0.00081  -0.00050
   D101      -3.12781  -0.00001  -0.00046   0.00040  -0.00009  -3.12790
   D102      -3.13739  -0.00004   0.00165  -0.00078   0.00088  -3.13652
   D103       0.00210  -0.00001   0.00264  -0.00025   0.00238   0.00449
   D104       0.00147  -0.00003   0.00079  -0.00123  -0.00042   0.00105
   D105       3.14096   0.00000   0.00179  -0.00070   0.00109  -3.14114
   D106       0.00068  -0.00002   0.00075  -0.00167  -0.00090  -0.00022
   D107      -3.10156  -0.00011   0.00145  -0.00118   0.00018  -3.10139
   D108       3.12805   0.00002   0.00030  -0.00038  -0.00006   3.12800
   D109       0.02581  -0.00007   0.00100   0.00011   0.00103   0.02683
   D110      -0.00111   0.00002  -0.00036   0.00023  -0.00014  -0.00125
   D111       3.14084   0.00003   0.00045   0.00071   0.00114  -3.14121
   D112      -3.14060  -0.00002  -0.00135  -0.00030  -0.00165   3.14094
   D113       0.00135  -0.00001  -0.00054   0.00018  -0.00038   0.00097
   D114       0.00027   0.00000  -0.00023   0.00086   0.00062   0.00089
   D115       3.09344   0.00009  -0.00085   0.00025  -0.00069   3.09275
   D116       3.14149  -0.00001  -0.00107   0.00036  -0.00070   3.14079
   D117      -0.04852   0.00008  -0.00170  -0.00025  -0.00201  -0.05053
   D118      -0.97606  -0.00001   0.00402   0.00223   0.00625  -0.96981
   D119       1.00130   0.00007   0.00933   0.00385   0.01314   1.01443
   D120      -3.12340   0.00002   0.00909   0.00475   0.01383  -3.10957
   D121       2.21897  -0.00011   0.00479   0.00291   0.00772   2.22668
   D122      -2.08687  -0.00003   0.01011   0.00452   0.01461  -2.07226
   D123       0.07162  -0.00008   0.00987   0.00542   0.01530   0.08692
   D124      -1.02170   0.00003   0.02931   0.01587   0.04514  -0.97655
   D125      -2.96854  -0.00013   0.02416   0.01414   0.03830  -2.93024
   D126       1.07649   0.00002   0.02768   0.01531   0.04302   1.11951
   D127       2.00768   0.00028   0.03326   0.01707   0.05029   2.05797
   D128       0.06084   0.00012   0.02811   0.01534   0.04344   0.10428
   D129      -2.17732   0.00027   0.03163   0.01650   0.04816  -2.12915
         Item               Value     Threshold  Converged?
 Maximum Force            0.000479     0.000450     NO 
 RMS     Force            0.000086     0.000300     YES
 Maximum Displacement     0.077186     0.001800     NO 
 RMS     Displacement     0.014685     0.001200     NO 
 Predicted change in Energy=-1.413442D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.281532   -3.183000    1.621202
      3          6           0       -2.034894   -2.724640    0.917193
      4          6           0       -1.816491   -1.759252   -0.053453
      5          7           0       -0.758181   -3.222425    1.213054
      6          6           0        0.169227   -2.571555    0.447905
      7          7           0       -0.437601   -1.659952   -0.341446
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.742580    3.877661    1.352620
     10          6           0       -1.791275    3.357575    0.309795
     11          6           0       -1.422039    2.069951   -0.044462
     12          7           0       -1.015241    4.185587   -0.512891
     13          6           0       -0.224766    3.412394   -1.317237
     14          7           0       -0.440870    2.105084   -1.062010
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.867703    0.051907    1.050636
     17          6           0        4.854370   -0.045024   -0.058841
     18          6           0        3.469546    0.014772   -0.063678
     19          7           0        5.203853   -0.225240   -1.404695
     20          6           0        4.068943   -0.267709   -2.165992
     21          7           0        2.979341   -0.124928   -1.383201
     22          1           0       -4.314141   -2.998214    3.536380
     23          1           0       -3.387089   -1.551927    3.095381
     24          1           0       -2.552861   -2.999555    3.700195
     25          1           0       -4.149223   -2.843198    1.045201
     26          1           0       -3.325586   -4.280693    1.628803
     27          1           0       -2.558251   -1.160679   -0.560167
     28          1           0       -0.559999   -3.958034    1.882786
     29          1           0        1.227535   -2.779621    0.483780
     30          1           0       -1.563761    3.319661    3.124308
     31          1           0       -2.785344    4.571533    3.422657
     32          1           0       -1.283399    4.988202    2.582797
     33          1           0       -3.518818    3.123032    1.522666
     34          1           0       -3.257722    4.771051    0.974794
     35          1           0       -1.789889    1.144724    0.371117
     36          1           0       -1.046752    5.199617   -0.516064
     37          1           0        0.464487    3.817580   -2.041812
     38          1           0        4.658282    1.217373    2.465369
     39          1           0        4.558652   -0.546614    2.709917
     40          1           0        6.006600    0.340911    3.200838
     41          1           0        6.470422   -0.867723    1.073852
     42          1           0        6.565366    0.873583    0.832799
     43          1           0        2.817641    0.158940    0.783866
     44          1           0        6.151930   -0.310060   -1.756247
     45          1           0        4.076107   -0.399373   -3.236980
     46          8           0       -0.089689   -0.309110   -4.062663
     47          1           0        0.016077   -1.130058   -4.584991
     48          1           0       -0.595386    0.339271   -4.594044
     49         20           0        0.584407    0.016395   -1.785284
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553275   0.000000
     3  C    2.546817   1.503273   0.000000
     4  C    3.611131   2.641566   1.386299   0.000000
     5  N    3.270448   2.556451   1.401899   2.205660   0.000000
     6  C    4.420270   3.695704   2.258720   2.203242   1.367176
     7  N    4.619173   3.776189   2.295447   1.412140   2.227232
     8  C    6.995964   7.571331   7.158793   6.576549   7.686937
     9  C    6.779869   7.086292   6.654381   5.882982   7.373502
    10  C    6.801211   6.835186   6.117321   5.129767   6.721574
    11  C    5.987179   5.815981   4.928333   3.849476   5.480081
    12  N    8.074042   7.999156   7.129941   6.016161   7.610756
    13  C    8.124696   7.840756   6.777346   5.556677   7.120936
    14  N    6.955410   6.575167   5.457507   4.224052   5.801634
    15  C    9.117364   9.221712   8.003693   7.743133   7.040975
    16  C    9.848307   9.721042   8.377234   7.971584   7.392561
    17  C    9.191096   8.880447   7.456201   6.887597   6.573760
    18  C    7.995079   7.657782   6.226182   5.575792   5.475688
    19  N    9.984994   9.481886   8.002351   7.311927   7.168094
    20  C    9.417666   8.767624   7.266316   6.428519   6.591617
    21  N    8.169707   7.587936   6.098595   5.238249   5.504916
    22  H    1.095202   2.183651   3.482808   4.545347   4.253582
    23  H    1.096341   2.201078   2.819253   3.524899   3.639350
    24  H    1.097479   2.210617   2.844112   4.021252   3.075129
    25  H    2.178727   1.095504   2.121516   2.797073   3.416307
    26  H    2.182376   1.098603   2.143264   3.386003   2.807908
    27  H    4.014372   3.061256   2.214151   1.079470   3.261190
    28  H    3.333985   2.841804   2.151499   3.187857   1.014365
    29  H    5.291901   4.667776   3.291552   3.255129   2.161246
    30  H    6.239424   6.891637   6.451891   5.996449   6.862998
    31  H    7.252715   7.976479   7.750784   7.287034   8.350899
    32  H    7.935328   8.466743   7.926343   7.263756   8.340650
    33  H    5.977989   6.311264   6.063323   5.405439   6.926889
    34  H    7.711944   7.980309   7.594999   6.766040   8.378552
    35  H    4.923701   4.745198   3.915380   2.934970   4.565662
    36  H    8.941589   8.934787   8.113230   7.016579   8.602553
    37  H    9.099875   8.744052   7.602845   6.344879   7.851799
    38  H    8.944049   9.116828   7.920538   7.558270   7.114645
    39  H    8.224293   8.342921   7.171646   7.053309   6.137530
    40  H    9.855804  10.058956   8.903834   8.729367   7.900058
    41  H   10.212309  10.037963   8.707070   8.410622   7.603729
    42  H   10.790148  10.678897   9.323025   8.830220   8.399774
    43  H    7.182996   7.004970   5.646229   5.084855   4.940074
    44  H   10.943184  10.423586   8.944359   8.276195   8.065249
    45  H   10.028195   9.245830   7.746506   6.834239   7.151417
    46  O    8.202619   7.124144   5.866649   4.599839   6.063619
    47  H    8.517908   7.321586   6.084669   4.928389   6.212471
    48  H    8.690745   7.632238   6.467879   5.148967   6.814292
    49  Ca   6.817618   6.065126   4.655898   3.452024   4.613299
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349939   0.000000
     8  C    7.479989   6.802878   0.000000
     9  C    7.133689   6.232812   1.553008   0.000000
    10  C    6.246377   5.237569   2.550490   1.504312   0.000000
    11  C    4.931342   3.869043   3.535254   2.638841   1.385572
    12  N    6.927125   5.876511   3.374873   2.560986   1.401658
    13  C    6.251288   5.169735   4.482620   3.699189   2.259245
    14  N    4.952072   3.833369   4.599787   3.777610   2.296558
    15  C    6.136442   6.599678   8.270198   8.810566   7.952528
    16  C    6.302258   6.680210   9.089864   9.426800   8.374738
    17  C    5.347028   5.540109   8.562798   8.665640   7.475170
    18  C    4.224087   4.260006   7.459847   7.451062   6.244201
    19  N    5.855320   5.917339   9.437763   9.358546   8.044119
    20  C    5.229526   5.057296   9.006237   8.715593   7.322183
    21  N    4.151587   3.888064   7.791641   7.499721   6.144334
    22  H    5.460889   5.644116   7.601234   7.383513   7.561201
    23  H    4.549302   4.530223   5.927574   5.738731   5.865946
    24  H    4.262669   4.754338   7.294595   7.269333   7.244856
    25  H    4.368016   4.135094   7.542521   6.873361   6.674603
    26  H    4.065636   4.369282   8.651676   8.183820   7.901711
    27  H    3.232014   2.189582   6.302593   5.392365   4.664730
    28  H    2.124377   3.200526   8.340756   8.151248   7.583434
    29  H    1.079164   2.169639   8.028904   7.799750   6.841685
    30  H    6.698717   6.170594   1.096331   2.199967   2.823948
    31  H    8.282654   7.649299   1.095354   2.183653   3.485940
    32  H    7.988606   7.311944   1.097023   2.208132   2.843136
    33  H    6.869142   5.987132   2.176001   1.095867   2.123787
    34  H    8.120066   7.144465   2.182526   1.098303   2.142570
    35  H    4.201758   3.194157   3.857278   3.056127   2.213701
    36  H    7.924580   6.888777   3.511143   2.848751   2.151622
    37  H    6.863448   5.805891   5.380159   4.670230   3.290915
    38  H    6.211099   6.490395   7.344994   7.942802   7.129078
    39  H    5.337054   5.959269   8.138289   8.644331   7.831019
    40  H    7.080680   7.620955   8.947177   9.616271   8.846765
    41  H    6.557431   7.095877  10.047036  10.367052   9.310884
    42  H    7.275143   7.539177   9.421537   9.794516   8.733681
    43  H    3.818713   3.895035   6.612659   6.713302   5.630109
    44  H    6.765011   6.873557  10.367565  10.310886   8.989693
    45  H    5.793139   5.508787   9.693670   9.265632   7.817956
    46  O    5.052813   3.974075   8.365263   7.341129   5.954693
    47  H    5.237500   4.300498   9.264559   8.242733   6.882172
    48  H    5.871864   4.701742   8.383743   7.245237   5.881152
    49  Ca   3.443398   2.437069   6.679498   5.985371   4.603988
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204728   0.000000
    13  C    2.203537   1.367352   0.000000
    14  N    1.413977   2.227089   1.349408   0.000000
    15  C    7.318433   7.931583   7.322192   6.905414   0.000000
    16  C    7.642779   8.179660   7.349685   6.962535   1.542952
    17  C    6.623189   7.249590   6.271755   5.802488   2.542743
    18  C    5.305820   6.140912   5.173314   4.545044   3.066434
    19  N    7.142869   7.676447   6.535283   6.116432   3.873284
    20  C    6.333753   6.957982   5.718345   5.214147   4.776313
    21  N    5.097240   5.940931   4.773185   4.095602   4.449265
    22  H    6.846384   8.881798   9.020891   7.886132  10.147940
    23  H    5.180544   7.180833   7.356355   6.271988   8.830895
    24  H    6.403210   8.469984   8.468042   7.293589   8.536477
    25  H    5.723979   7.851962   7.753381   6.532818   9.979467
    26  H    6.837688   9.033407   8.802149   7.506012   9.725523
    27  H    3.463221   5.564681   5.189538   3.924329   8.464719
    28  H    6.387017   8.500886   8.042122   6.741469   7.193533
    29  H    5.551362   7.384952   6.610135   5.388263   5.399993
    30  H    3.409246   3.778878   4.639917   4.501260   7.471621
    31  H    4.487474   4.332523   5.510604   5.629580   9.142544
    32  H    3.929109   3.209265   4.337527   4.723012   8.035704
    33  H    2.821587   3.397118   4.358848   4.146147   9.241221
    34  H    3.421193   2.754033   4.037101   4.380709   9.710310
    35  H    1.078918   3.260122   3.231482   2.189977   7.364825
    36  H    3.187172   1.014525   2.124078   3.200202   8.501354
    37  H    3.256163   2.159310   1.079006   2.170789   7.432435
    38  H    6.632981   7.061812   6.555180   6.263528   1.096960
    39  H    7.085314   7.990526   7.400865   6.801041   1.097257
    40  H    8.288922   8.824940   8.287154   7.928055   1.094530
    41  H    8.495380   9.169996   8.298327   7.820833   2.171981
    42  H    8.124008   8.381279   7.561355   7.361673   2.171146
    43  H    4.723661   5.708454   4.925022   4.220501   2.923230
    44  H    8.121555   8.551322   7.396731   7.055486   4.332965
    45  H    6.820509   7.373217   6.059083   5.604094   5.827637
    46  O    4.856030   5.801709   4.626576   3.867244   8.416350
    47  H    5.737999   6.775078   5.600900   4.804824   8.855688
    48  H    4.937338   5.623721   4.507650   3.951865   9.127589
    49  Ca   3.357585   4.643277   3.522306   2.436584   6.279626
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505715   0.000000
    18  C    2.644661   1.386122   0.000000
    19  N    2.558546   1.402120   2.205392   0.000000
    20  C    3.699241   2.259772   2.204268   1.367259   0.000000
    21  N    3.781199   2.296965   1.414552   2.226877   1.349215
    22  H   10.915681  10.281465   9.089790  11.076814  10.499942
    23  H    9.612722   8.952179   7.710229   9.788517   9.215404
    24  H    9.340101   8.816273   7.715070   9.691406   9.258695
    25  H   10.426910   9.492806   8.212384  10.016772   9.191472
    26  H   10.179502   9.364866   8.215189   9.919685   9.229494
    27  H    8.663818   7.512853   6.161373   7.863748   6.877192
    28  H    7.621512   6.956791   5.984074   7.613361   7.172043
    29  H    5.465348   4.574536   3.624218   5.089430   4.626509
    30  H    8.378842   7.914919   6.813202   8.881373   8.519616
    31  H   10.046329   9.581162   8.487771  10.494743  10.081295
    32  H    8.823423   8.365633   7.370843   9.228462   8.878241
    33  H    9.887436   9.091095   7.811210   9.791086   9.092713
    34  H   10.273727   9.490470   8.304020  10.110547   9.430465
    35  H    7.764967   6.763619   5.396990   7.344572   6.538945
    36  H    8.761459   7.908132   6.890880   8.323990   7.667089
    37  H    7.275869   6.174379   5.234954   6.261941   5.449506
    38  H    2.196014   2.829087   3.042272   4.166074   4.899213
    39  H    2.196601   2.829322   3.032184   4.177272   4.908370
    40  H    2.173980   3.478806   4.147298   4.709126   5.738275
    41  H    1.099785   2.138095   3.328367   2.856602   4.077218
    42  H    1.099699   2.136906   3.335465   2.840336   4.065393
    43  H    3.063576   2.213599   1.078932   3.260583   3.232561
    44  H    2.844362   2.152926   3.188336   1.014708   2.123328
    45  H    4.668739   3.291174   3.257189   2.158565   1.079075
    46  O    7.859178   6.367421   5.363295   5.923970   4.570918
    47  H    8.209680   6.713598   5.803391   6.151909   4.798012
    48  H    8.585832   7.100394   6.095342   6.642424   5.293376
    49  Ca   5.996408   4.606187   3.359755   4.641391   3.516766
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.254886   0.000000
    23  H    7.913624   1.773599   0.000000
    24  H    8.044231   1.768881   1.776897   0.000000
    25  H    8.006407   2.501439   2.539973   3.101904   0.000000
    26  H    8.129862   2.502167   3.098515   2.555207   1.756519
    27  H    5.693425   4.820932   3.768697   4.640278   2.817671
    28  H    6.155184   4.212981   3.905403   2.862369   3.850576
    29  H    3.688066   6.330586   5.442650   4.968410   5.406363
    30  H    7.267916   6.902894   5.201705   6.422029   6.999152
    31  H    8.853508   7.723421   6.161653   7.579739   7.905106
    32  H    7.748818   8.595206   6.889234   8.164826   8.479857
    33  H    7.824281   6.492861   4.934170   6.569686   6.018412
    34  H    8.272346   8.248590   6.670358   8.264803   7.666585
    35  H    5.237862   5.792640   4.152660   5.370283   4.682347
    36  H    6.731429   9.710951   8.006439   9.341929   8.760694
    37  H    4.722460  10.020307   8.370005   9.410014   8.670752
    38  H    4.408186   9.971089   8.531936   8.444399   9.801901
    39  H    4.407455   9.242285   8.018356   7.587569   9.158202
    40  H    5.513141  10.852651   9.583076   9.201763  10.859377
    41  H    4.333186  11.265426  10.085892   9.636494  10.801860
    42  H    4.332119  11.860178  10.490649  10.313352  11.342927
    43  H    2.191554   8.270808   6.838775   6.879198   7.590674
    44  H    3.199806  12.032319  10.773736  10.619771  10.971720
    45  H    2.171339  11.091828   9.855276   9.941256   9.589860
    46  O    4.078282   9.100699   7.978410   8.577161   6.999407
    47  H    4.476904   9.391350   8.411160   8.873487   7.209968
    48  H    4.827387   9.543152   8.396278   9.152807   7.386403
    49  Ca   2.432560   7.836054   6.484852   7.002063   6.212582
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.887786   0.000000
    28  H    2.795906   4.217371   0.000000
    29  H    4.929017   4.247702   2.557568   0.000000
    30  H    7.943925   5.885390   7.450756   7.208673   0.000000
    31  H    9.048297   6.983747   8.948568   8.875791   1.774390
    32  H    9.539028   7.022266   9.002692   8.429101   1.776476
    33  H    7.407007   4.859122   7.682824   7.645159   2.534989
    34  H    9.075594   6.166911   9.181453   8.796094   3.097813
    35  H    5.777135   2.602413   5.462226   4.951568   3.515899
    36  H    9.983478   6.537580   9.479134   8.357052   4.129629
    37  H    9.665407   6.009599   8.769961   7.105204   5.572298
    38  H    9.729888   8.178469   7.372564   5.627849   6.600579
    39  H    8.790527   7.856261   6.206651   4.586758   7.252844
    40  H   10.531867   9.473996   7.958543   6.321360   8.135673
    41  H   10.388364   9.180020   7.722125   5.611720   9.289060
    42  H   11.181731   9.450870   8.672821   6.477665   8.793009
    43  H    7.626500   5.696318   5.437421   3.354643   5.887658
    44  H   10.818863   8.832973   8.461694   5.946941   9.824794
    45  H    9.670861   7.194416   7.769785   5.255854   9.279295
    46  O    7.657499   4.368804   6.991724   5.339349   8.184951
    47  H    7.726866   4.777793   7.082475   5.466363   9.040419
    48  H    8.217170   4.730206   7.772864   6.231759   8.330272
    49  Ca   6.738620   3.572494   5.528154   3.657864   6.295259
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770542   0.000000
    33  H    2.499221   3.098360   0.000000
    34  H    2.500996   2.555539   1.756218   0.000000
    35  H    4.695300   4.463225   2.868616   3.958435   0.000000
    36  H    4.350944   3.115066   3.818342   2.700873   4.216812
    37  H    6.402364   5.080597   5.390233   4.885064   4.248364
    38  H    8.220363   7.038218   8.448976   8.804179   6.780124
    39  H    8.979850   8.048597   8.951056   9.611656   6.973850
    40  H    9.759388   8.667374  10.064296  10.507573   8.332987
    41  H   10.989613   9.833133  10.766265  11.244659   8.530915
    42  H   10.383543   9.033033  10.355032  10.568986   8.372392
    43  H    7.604449   6.586081   7.034372   7.630077   4.729849
    44  H   11.424791  10.108560  10.773149  11.037111   8.349525
    45  H   10.776835   9.571837   9.630392   9.912486   7.057798
    46  O    9.333662   8.581876   7.398272   7.824350   4.966158
    47  H   10.221473   9.513092   8.239400   8.743686   5.744489
    48  H    9.326063   8.578635   7.328705   7.598728   5.169954
    49  Ca   7.695918   6.876605   6.118021   6.707216   3.400070
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553777   0.000000
    38  H    7.569322   6.683089   0.000000
    39  H    8.651398   7.641159   1.783642   0.000000
    40  H    9.336603   8.383772   1.768350   1.767840   0.000000
    41  H    9.790217   8.229865   3.093184   2.536667   2.489979
    42  H    8.858800   7.358752   2.533859   3.093127   2.490697
    43  H    6.483193   5.187239   2.708448   2.690464   4.005537
    44  H    9.149624   7.033205   4.731392   4.747748   5.001757
    45  H    8.061995   5.679342   5.955634   5.968260   6.761681
    46  O    6.621210   4.628232   8.215143   8.217745   9.505037
    47  H    7.599379   5.581035   8.761738   8.613424   9.933239
    48  H    6.360552   4.442506   8.843495   8.983138  10.215010
    49  Ca   5.580090   3.811719   6.008898   6.026478   7.373391
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760473   0.000000
    43  H    3.805382   3.815566   0.000000
    44  H    2.902048   2.876646   4.217774   0.000000
    45  H    4.953319   4.937604   4.250019   2.551390   0.000000
    46  O    8.350502   8.345901   5.671022   6.654124   4.247794
    47  H    8.587775   8.732708   6.191518   6.806091   4.339916
    48  H    9.138245   9.000693   6.372064   7.348537   4.920372
    49  Ca   6.603142   6.584906   3.407079   5.577161   3.804241
                   46         47         48         49
    46  O    0.000000
    47  H    0.978758   0.000000
    48  H    0.979027   1.591507   0.000000
    49  Ca   2.397252   3.078264   3.063543   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.279939   -3.372018   -1.737153
      2          6           0        3.818393   -3.688822   -0.288267
      3          6           0        2.473618   -3.101337    0.037731
      4          6           0        2.097657   -2.000757    0.792185
      5          7           0        1.270439   -3.603004   -0.478031
      6          6           0        0.233424   -2.824623   -0.044565
      7          7           0        0.697676   -1.824958    0.734841
      8          6           0        3.296906    3.499625   -2.607608
      9          6           0        3.648539    3.348486   -1.102502
     10          6           0        2.456410    3.009187   -0.250060
     11          6           0        1.941343    1.796164    0.177835
     12          7           0        1.563894    3.967132    0.250340
     13          6           0        0.567380    3.338879    0.944536
     14          7           0        0.758560    2.003233    0.924480
     15          6           0       -4.063917   -0.158454   -3.520242
     16          6           0       -5.015011   -0.167293   -2.305316
     17          6           0       -4.287568   -0.129778   -0.987516
     18          6           0       -2.938958   -0.106147   -0.668094
     19          7           0       -4.943492   -0.104939    0.251470
     20          6           0       -4.015602   -0.066910    1.254950
     21          7           0       -2.770258   -0.066985    0.735817
     22          1           0        5.267928   -3.809060   -1.916985
     23          1           0        4.351619   -2.290569   -1.902361
     24          1           0        3.592900   -3.787933   -2.485118
     25          1           0        4.551063   -3.292362    0.423170
     26          1           0        3.798417   -4.776923   -0.138047
     27          1           0        2.738853   -1.355009    1.372817
     28          1           0        1.186617   -4.422020   -1.070588
     29          1           0       -0.799446   -3.007937   -0.297882
     30          1           0        2.872092    2.571991   -3.008819
     31          1           0        4.200932    3.735412   -3.179397
     32          1           0        2.574675    4.307912   -2.776469
     33          1           0        4.397374    2.557188   -0.984106
     34          1           0        4.116036    4.273222   -0.738386
     35          1           0        2.338908    0.811402   -0.012557
     36          1           0        1.653414    4.969859    0.124693
     37          1           0       -0.243353    3.862150    1.427396
     38          1           0       -3.449582    0.750074   -3.542388
     39          1           0       -3.400896   -1.032738   -3.518038
     40          1           0       -4.644808   -0.187671   -4.447446
     41          1           0       -5.649703   -1.064586   -2.344781
     42          1           0       -5.694374    0.695162   -2.368363
     43          1           0       -2.104317   -0.102735   -1.351802
     44          1           0       -5.949933   -0.113381    0.380463
     45          1           0       -4.273490   -0.042610    2.302474
     46          8           0       -0.406082    0.056732    4.056623
     47          1           0       -0.675759   -0.677315    4.645196
     48          1           0        0.002964    0.761479    4.599308
     49         20           0       -0.525126    0.068129    1.662356
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1807259      0.1330714      0.1081192
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.6260988709 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12404 LenP2D=   47852.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.75D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.001537   -0.000409   -0.003060 Ang=  -0.40 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11925475     A.U. after   10 cycles
            NFock= 10  Conv=0.25D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12404 LenP2D=   47852.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000033978   -0.000007231   -0.000087952
      3        6           0.000132297   -0.000164214    0.000088306
      4        6          -0.000148378    0.000200315   -0.000029745
      5        7          -0.000127675    0.000093394   -0.000057230
      6        6          -0.000127070   -0.000008209    0.000069671
      7        7           0.000416366   -0.000317762    0.000053090
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003182   -0.000131473    0.000008387
     10        6           0.000157346    0.000315025   -0.000094360
     11        6          -0.000139976   -0.000035972    0.000004608
     12        7          -0.000256166   -0.000160652    0.000024813
     13        6           0.000101377   -0.000021855   -0.000058527
     14        7           0.000128175    0.000164631    0.000351400
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000066027   -0.000006870   -0.000091614
     17        6          -0.000155986    0.000085577    0.000216476
     18        6           0.000057964   -0.000029046    0.000122491
     19        7          -0.000061704   -0.000100141   -0.000253023
     20        6           0.000217781   -0.000341660    0.000252103
     21        7           0.000315892    0.000561039   -0.000511513
     22        1           0.000008303   -0.000005969   -0.000011762
     23        1           0.000001534    0.000007113    0.000006332
     24        1          -0.000011765   -0.000002351    0.000002225
     25        1           0.000009292    0.000027557   -0.000001633
     26        1          -0.000015868    0.000002504   -0.000007989
     27        1          -0.000012095   -0.000001123    0.000007725
     28        1           0.000028643    0.000016823    0.000020842
     29        1          -0.000002454   -0.000016427    0.000000744
     30        1           0.000005372    0.000002338    0.000015900
     31        1           0.000006517    0.000001300   -0.000003095
     32        1           0.000004574    0.000002442   -0.000000164
     33        1           0.000004110   -0.000004400   -0.000016451
     34        1          -0.000031149    0.000011925    0.000021239
     35        1          -0.000001202    0.000002834    0.000019641
     36        1           0.000081985    0.000006893    0.000030796
     37        1          -0.000023163    0.000006172   -0.000026823
     38        1           0.000003637    0.000005521   -0.000001120
     39        1           0.000001116    0.000000480   -0.000016241
     40        1          -0.000007206    0.000009413   -0.000002761
     41        1          -0.000004617    0.000004387   -0.000006680
     42        1          -0.000014014    0.000003996    0.000023144
     43        1          -0.000012523    0.000022950   -0.000010868
     44        1           0.000018943    0.000024652    0.000046248
     45        1          -0.000027258    0.000045137   -0.000012729
     46        8          -0.000062973   -0.000083798    0.000746850
     47        1          -0.000070577    0.000020958   -0.000183850
     48        1           0.000346734    0.000046865   -0.000069475
     49       20          -0.000753793   -0.000236007   -0.000643295
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000753793 RMS     0.000160439

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000526624 RMS     0.000078139
 Search for a local minimum.
 Step number  33 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   28   29   30   31   32
                                                     33
 DE= -2.86D-05 DEPred=-1.41D-05 R= 2.03D+00
 TightC=F SS=  1.41D+00  RLast= 1.21D-01 DXNew= 3.6199D+00 3.6374D-01
 Trust test= 2.03D+00 RLast= 1.21D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00052   0.00137   0.00228   0.00230   0.00231
     Eigenvalues ---    0.00280   0.00443   0.00599   0.00799   0.01400
     Eigenvalues ---    0.01451   0.01581   0.01682   0.01822   0.01856
     Eigenvalues ---    0.01874   0.01906   0.01943   0.01997   0.02177
     Eigenvalues ---    0.02252   0.02280   0.02370   0.02552   0.02791
     Eigenvalues ---    0.02982   0.03135   0.03546   0.04008   0.04009
     Eigenvalues ---    0.04111   0.04199   0.04548   0.04751   0.05317
     Eigenvalues ---    0.05324   0.05334   0.05345   0.05354   0.05397
     Eigenvalues ---    0.05545   0.05549   0.05561   0.05688   0.08295
     Eigenvalues ---    0.08519   0.08893   0.09396   0.09474   0.09479
     Eigenvalues ---    0.09967   0.11401   0.11618   0.12241   0.12900
     Eigenvalues ---    0.12926   0.12965   0.15330   0.15529   0.15925
     Eigenvalues ---    0.15987   0.15996   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16005   0.16007
     Eigenvalues ---    0.16011   0.16016   0.16019   0.16043   0.16113
     Eigenvalues ---    0.16227   0.16469   0.19049   0.20021   0.20851
     Eigenvalues ---    0.22000   0.22317   0.22756   0.23035   0.23402
     Eigenvalues ---    0.23444   0.23465   0.24038   0.24357   0.24876
     Eigenvalues ---    0.25468   0.27392   0.27459   0.28086   0.31932
     Eigenvalues ---    0.32038   0.32416   0.33712   0.33719   0.33778
     Eigenvalues ---    0.33795   0.33874   0.33908   0.34021   0.34025
     Eigenvalues ---    0.34095   0.34100   0.34113   0.34212   0.34237
     Eigenvalues ---    0.34320   0.34546   0.35724   0.36134   0.36241
     Eigenvalues ---    0.36324   0.36359   0.36408   0.39307   0.39946
     Eigenvalues ---    0.40373   0.42548   0.42815   0.43040   0.45234
     Eigenvalues ---    0.45417   0.45547   0.45578   0.45691   0.46374
     Eigenvalues ---    0.49066   0.49385   0.49776   0.52675   0.52934
     Eigenvalues ---    0.54338   0.54758   0.564831000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-4.70220997D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.66119   -0.46154   -0.49369    0.14121    0.15284
 Iteration  1 RMS(Cart)=  0.01068821 RMS(Int)=  0.00007362
 Iteration  2 RMS(Cart)=  0.00008832 RMS(Int)=  0.00000924
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000924
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00005   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00006   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00004   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00006   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00006   0.00000   0.00000   0.00000   4.60240
    R1        2.93526   0.00002   0.00012   0.00004   0.00017   2.93543
    R2        2.06963  -0.00001   0.00000  -0.00001  -0.00001   2.06962
    R3        2.07178   0.00001   0.00000   0.00000   0.00000   2.07178
    R4        2.07393  -0.00001   0.00002  -0.00002   0.00000   2.07394
    R5        2.84077  -0.00004  -0.00009   0.00000  -0.00009   2.84068
    R6        2.07020   0.00000   0.00003  -0.00001   0.00002   2.07022
    R7        2.07606   0.00000  -0.00005   0.00001  -0.00004   2.07602
    R8        2.61973   0.00002  -0.00022   0.00003  -0.00019   2.61953
    R9        2.64920  -0.00011   0.00022  -0.00014   0.00008   2.64929
   R10        2.66856   0.00009   0.00031   0.00006   0.00037   2.66893
   R11        2.03990   0.00000   0.00008   0.00001   0.00009   2.03999
   R12        2.58359  -0.00001  -0.00024   0.00006  -0.00017   2.58342
   R13        1.91687   0.00001   0.00002  -0.00001   0.00001   1.91689
   R14        2.55101  -0.00003   0.00005  -0.00009  -0.00004   2.55097
   R15        2.03932   0.00000  -0.00001  -0.00001  -0.00001   2.03931
   R16        4.60539   0.00010  -0.00404   0.00057  -0.00347   4.60192
   R17        2.93476  -0.00002  -0.00038   0.00008  -0.00030   2.93446
   R18        2.07176   0.00001   0.00002   0.00002   0.00003   2.07179
   R19        2.06992  -0.00001   0.00000  -0.00001   0.00000   2.06991
   R20        2.07307   0.00000   0.00004  -0.00002   0.00002   2.07310
   R21        2.84274   0.00002   0.00000   0.00001   0.00001   2.84275
   R22        2.07089   0.00000   0.00008  -0.00002   0.00005   2.07094
   R23        2.07549   0.00002   0.00005   0.00000   0.00004   2.07554
   R24        2.61835   0.00007  -0.00034   0.00008  -0.00027   2.61808
   R25        2.64875  -0.00017   0.00040  -0.00025   0.00015   2.64890
   R26        2.67203   0.00008  -0.00005  -0.00003  -0.00009   2.67194
   R27        2.03886   0.00001   0.00010  -0.00001   0.00009   2.03895
   R28        2.58392   0.00005  -0.00013   0.00011  -0.00002   2.58390
   R29        1.91717   0.00000   0.00003  -0.00002   0.00002   1.91719
   R30        2.55001  -0.00001   0.00031  -0.00011   0.00020   2.55021
   R31        2.03903   0.00001   0.00001   0.00000   0.00001   2.03904
   R32        4.60448   0.00025  -0.00431   0.00106  -0.00326   4.60121
   R33        2.91576   0.00003  -0.00006   0.00005  -0.00001   2.91575
   R34        2.07295   0.00000   0.00004   0.00000   0.00004   2.07299
   R35        2.07352  -0.00001   0.00000   0.00000   0.00000   2.07351
   R36        2.06836  -0.00001  -0.00001  -0.00001  -0.00001   2.06835
   R37        2.84539   0.00000   0.00010  -0.00005   0.00004   2.84543
   R38        2.07829  -0.00001  -0.00005   0.00000  -0.00006   2.07824
   R39        2.07813  -0.00001  -0.00001   0.00001   0.00000   2.07813
   R40        2.61939  -0.00008  -0.00057   0.00004  -0.00054   2.61885
   R41        2.64962   0.00014   0.00086  -0.00003   0.00084   2.65046
   R42        2.67312   0.00014   0.00069  -0.00008   0.00060   2.67372
   R43        2.03889   0.00000   0.00008  -0.00002   0.00006   2.03894
   R44        2.58375  -0.00010  -0.00044   0.00000  -0.00043   2.58331
   R45        1.91752   0.00000  -0.00001   0.00000  -0.00002   1.91750
   R46        2.54965   0.00003   0.00009  -0.00003   0.00007   2.54971
   R47        2.03916   0.00001   0.00005  -0.00001   0.00004   2.03920
   R48        4.59687   0.00035  -0.00294   0.00140  -0.00154   4.59533
   R49        1.84958   0.00007   0.00003   0.00002   0.00004   1.84963
   R50        1.85009  -0.00011   0.00032  -0.00023   0.00009   1.85018
   R51        4.53015  -0.00053   0.00733  -0.00195   0.00538   4.53553
    A1        1.91753  -0.00002   0.00019  -0.00012   0.00008   1.91761
    A2        1.94033   0.00001  -0.00014   0.00008  -0.00005   1.94028
    A3        1.95241   0.00001   0.00002   0.00001   0.00002   1.95243
    A4        1.88589   0.00000  -0.00001   0.00002   0.00001   1.88590
    A5        1.87716   0.00000  -0.00007  -0.00001  -0.00008   1.87708
    A6        1.88815   0.00000   0.00000   0.00002   0.00002   1.88818
    A7        1.96968  -0.00005  -0.00050   0.00009  -0.00041   1.96927
    A8        1.91052   0.00003  -0.00002   0.00003   0.00000   1.91052
    A9        1.91236   0.00000   0.00025  -0.00008   0.00017   1.91253
   A10        1.89233   0.00000   0.00019  -0.00011   0.00007   1.89240
   A11        1.91894   0.00003   0.00019   0.00003   0.00022   1.91916
   A12        1.85646   0.00000  -0.00008   0.00004  -0.00004   1.85642
   A13        2.30619  -0.00009   0.00007  -0.00022  -0.00016   2.30603
   A14        2.15092   0.00008  -0.00004   0.00023   0.00021   2.15113
   A15        1.82509   0.00002  -0.00002  -0.00003  -0.00005   1.82504
   A16        1.92367  -0.00004   0.00005  -0.00003   0.00003   1.92370
   A17        2.22252   0.00000  -0.00023   0.00000  -0.00023   2.22229
   A18        2.13678   0.00003   0.00021   0.00001   0.00021   2.13700
   A19        1.90775   0.00004   0.00001   0.00009   0.00010   1.90784
   A20        2.18312   0.00000  -0.00006   0.00004  -0.00003   2.18309
   A21        2.19226  -0.00004   0.00006  -0.00013  -0.00007   2.19219
   A22        1.92176   0.00000   0.00012  -0.00007   0.00004   1.92180
   A23        2.15896  -0.00001   0.00017  -0.00002   0.00015   2.15911
   A24        2.20244   0.00001  -0.00029   0.00010  -0.00019   2.20225
   A25        1.84648  -0.00002  -0.00016   0.00004  -0.00012   1.84636
   A26        2.18790  -0.00036  -0.00489  -0.00112  -0.00603   2.18187
   A27        2.24262   0.00037   0.00500   0.00101   0.00602   2.24864
   A28        1.93913   0.00002   0.00005   0.00005   0.00010   1.93923
   A29        1.91770   0.00000   0.00004   0.00001   0.00005   1.91775
   A30        1.94975   0.00000   0.00017  -0.00011   0.00005   1.94980
   A31        1.88694  -0.00001  -0.00006  -0.00001  -0.00007   1.88687
   A32        1.88808  -0.00001  -0.00021   0.00005  -0.00016   1.88793
   A33        1.88011   0.00000   0.00000   0.00002   0.00001   1.88012
   A34        1.97328   0.00009   0.00058  -0.00019   0.00038   1.97366
   A35        1.90678   0.00001   0.00000   0.00007   0.00007   1.90685
   A36        1.91318  -0.00006   0.00021  -0.00013   0.00009   1.91327
   A37        1.89382  -0.00005  -0.00019   0.00004  -0.00014   1.89368
   A38        1.91703   0.00000  -0.00043   0.00023  -0.00019   1.91684
   A39        1.85593   0.00001  -0.00024  -0.00001  -0.00025   1.85568
   A40        2.30104  -0.00014  -0.00022  -0.00032  -0.00055   2.30049
   A41        2.15648   0.00014   0.00034   0.00033   0.00068   2.15715
   A42        1.82489   0.00001  -0.00004  -0.00004  -0.00007   1.82482
   A43        1.92391  -0.00001   0.00024  -0.00005   0.00019   1.92410
   A44        2.22382  -0.00001   0.00011  -0.00007   0.00004   2.22386
   A45        2.13540   0.00002  -0.00033   0.00012  -0.00021   2.13519
   A46        1.90847   0.00005  -0.00010   0.00013   0.00003   1.90850
   A47        2.18351   0.00001  -0.00015   0.00004  -0.00011   2.18340
   A48        2.19113  -0.00006   0.00027  -0.00017   0.00010   2.19123
   A49        1.92195   0.00000   0.00007  -0.00013  -0.00007   1.92188
   A50        2.15551   0.00000   0.00001   0.00005   0.00006   2.15558
   A51        2.20572   0.00001  -0.00008   0.00009   0.00001   2.20573
   A52        1.84555  -0.00004  -0.00018   0.00009  -0.00008   1.84548
   A53        2.07636   0.00018   0.00147   0.00006   0.00152   2.07789
   A54        2.35597  -0.00013  -0.00134  -0.00022  -0.00152   2.35445
   A55        1.94535   0.00000   0.00000  -0.00004  -0.00004   1.94531
   A56        1.94585  -0.00002  -0.00004  -0.00001  -0.00006   1.94579
   A57        1.91743   0.00001   0.00026  -0.00005   0.00021   1.91764
   A58        1.89817   0.00001  -0.00016   0.00005  -0.00011   1.89806
   A59        1.87783  -0.00001  -0.00013   0.00000  -0.00012   1.87770
   A60        1.87667   0.00001   0.00008   0.00004   0.00012   1.87679
   A61        1.97272   0.00001  -0.00003  -0.00006  -0.00011   1.97261
   A62        1.90938  -0.00002   0.00018  -0.00006   0.00013   1.90951
   A63        1.90834   0.00001   0.00005  -0.00002   0.00004   1.90837
   A64        1.90768  -0.00001  -0.00006  -0.00004  -0.00010   1.90758
   A65        1.90614   0.00001  -0.00035   0.00017  -0.00018   1.90596
   A66        1.85593   0.00001   0.00023   0.00002   0.00024   1.85618
   A67        2.30791   0.00009   0.00129  -0.00014   0.00113   2.30904
   A68        2.15053  -0.00007  -0.00117   0.00014  -0.00102   2.14952
   A69        1.82473  -0.00002  -0.00012   0.00001  -0.00011   1.82462
   A70        1.92326   0.00002   0.00020  -0.00001   0.00018   1.92345
   A71        2.22266   0.00001   0.00008   0.00003   0.00011   2.22277
   A72        2.13717  -0.00002  -0.00027  -0.00003  -0.00030   2.13687
   A73        1.90875   0.00001  -0.00004  -0.00002  -0.00007   1.90868
   A74        2.18485  -0.00006  -0.00029  -0.00007  -0.00036   2.18449
   A75        2.18959   0.00004   0.00033   0.00009   0.00042   2.19001
   A76        1.92198   0.00004   0.00025   0.00001   0.00025   1.92223
   A77        2.15425   0.00001   0.00030   0.00004   0.00035   2.15461
   A78        2.20695  -0.00005  -0.00056  -0.00005  -0.00061   2.20635
   A79        1.84605  -0.00004  -0.00029   0.00002  -0.00026   1.84579
   A80        2.08247  -0.00031  -0.00167  -0.00011  -0.00178   2.08069
   A81        2.35370   0.00036   0.00201   0.00012   0.00217   2.35587
   A82        1.89827  -0.00013   0.00038  -0.00012   0.00026   1.89853
   A83        2.20245   0.00021   0.00150  -0.00051   0.00098   2.20344
   A84        2.17845  -0.00007  -0.00128   0.00073  -0.00055   2.17790
   A85        1.81040   0.00001   0.00320   0.00159   0.00479   1.81519
   A86        1.84937   0.00006   0.00210   0.00147   0.00358   1.85295
   A87        1.92997   0.00004  -0.00231  -0.00222  -0.00455   1.92543
   A88        1.99875  -0.00006  -0.00382  -0.00223  -0.00607   1.99268
   A89        1.85466   0.00010   0.00287   0.00182   0.00469   1.85935
   A90        2.01085  -0.00013  -0.00167  -0.00038  -0.00204   2.00881
    D1        3.12722   0.00000   0.00036  -0.00024   0.00012   3.12734
    D2        1.01810   0.00001   0.00047  -0.00018   0.00030   1.01840
    D3       -1.01147   0.00000   0.00044  -0.00019   0.00025  -1.01121
    D4        1.04052   0.00000   0.00034  -0.00024   0.00010   1.04061
    D5       -1.06860   0.00001   0.00045  -0.00018   0.00027  -1.06833
    D6       -3.09817   0.00000   0.00042  -0.00019   0.00023  -3.09794
    D7       -1.07247  -0.00001   0.00042  -0.00033   0.00009  -1.07238
    D8        3.10160   0.00000   0.00053  -0.00026   0.00026   3.10186
    D9        1.07203  -0.00001   0.00050  -0.00028   0.00022   1.07225
   D10       -1.81579  -0.00003  -0.00041  -0.00021  -0.00062  -1.81641
   D11        1.27041  -0.00004  -0.00016  -0.00060  -0.00076   1.26964
   D12        0.30367  -0.00002  -0.00063  -0.00020  -0.00083   0.30283
   D13       -2.89333  -0.00003  -0.00038  -0.00059  -0.00097  -2.89430
   D14        2.32657  -0.00001  -0.00052  -0.00020  -0.00072   2.32585
   D15       -0.87042  -0.00002  -0.00027  -0.00059  -0.00086  -0.87128
   D16        3.08746   0.00002  -0.00021   0.00028   0.00007   3.08753
   D17       -0.07619  -0.00001   0.00143  -0.00065   0.00077  -0.07542
   D18       -0.00626   0.00003  -0.00042   0.00061   0.00019  -0.00608
   D19        3.11327   0.00000   0.00121  -0.00032   0.00089   3.11416
   D20       -3.09685   0.00000   0.00004  -0.00012  -0.00008  -3.09692
   D21        0.05634  -0.00001  -0.00025  -0.00017  -0.00042   0.05592
   D22        0.00231  -0.00001   0.00024  -0.00043  -0.00019   0.00212
   D23       -3.12769  -0.00002  -0.00005  -0.00048  -0.00053  -3.12822
   D24        0.00792  -0.00003   0.00046  -0.00058  -0.00011   0.00781
   D25       -3.02267  -0.00005   0.00053  -0.00002   0.00050  -3.02218
   D26       -3.11289   0.00000  -0.00108   0.00031  -0.00077  -3.11366
   D27        0.13969  -0.00002  -0.00101   0.00086  -0.00016   0.13954
   D28        0.00264  -0.00001   0.00004   0.00008   0.00013   0.00277
   D29       -3.13255   0.00000   0.00016   0.00007   0.00023  -3.13233
   D30        3.13256   0.00000   0.00033   0.00013   0.00047   3.13303
   D31       -0.00263   0.00001   0.00045   0.00011   0.00057  -0.00206
   D32       -0.00635   0.00002  -0.00030   0.00029  -0.00001  -0.00635
   D33        3.01957  -0.00002  -0.00123  -0.00047  -0.00171   3.01786
   D34        3.12865   0.00002  -0.00042   0.00031  -0.00011   3.12854
   D35       -0.12862  -0.00003  -0.00135  -0.00045  -0.00181  -0.13043
   D36        0.80614   0.00003   0.00035  -0.00270  -0.00234   0.80380
   D37        2.91704   0.00000  -0.00149  -0.00381  -0.00529   2.91175
   D38       -1.17582  -0.00010  -0.00355  -0.00467  -0.00824  -1.18407
   D39       -2.19885   0.00006   0.00099  -0.00191  -0.00092  -2.19976
   D40       -0.08795   0.00002  -0.00085  -0.00301  -0.00386  -0.09181
   D41        2.10237  -0.00008  -0.00292  -0.00388  -0.00682   2.09556
   D42       -1.04398   0.00000  -0.00052  -0.00030  -0.00082  -1.04480
   D43        1.06678   0.00001  -0.00037  -0.00032  -0.00070   1.06609
   D44        3.09404  -0.00001  -0.00053  -0.00037  -0.00090   3.09314
   D45       -3.13134   0.00000  -0.00050  -0.00033  -0.00083  -3.13217
   D46       -1.02058   0.00001  -0.00035  -0.00035  -0.00071  -1.02129
   D47        1.00668  -0.00002  -0.00051  -0.00040  -0.00091   1.00577
   D48        1.06624   0.00000  -0.00064  -0.00028  -0.00091   1.06533
   D49       -3.10618   0.00001  -0.00049  -0.00030  -0.00079  -3.10697
   D50       -1.07892  -0.00001  -0.00065  -0.00035  -0.00099  -1.07991
   D51        1.62778   0.00006  -0.00203  -0.00210  -0.00414   1.62364
   D52       -1.46468   0.00002  -0.00472  -0.00117  -0.00590  -1.47058
   D53       -0.49032   0.00002  -0.00229  -0.00209  -0.00438  -0.49470
   D54        2.70041  -0.00001  -0.00498  -0.00117  -0.00614   2.69427
   D55       -2.51238   0.00004  -0.00166  -0.00224  -0.00390  -2.51629
   D56        0.67835   0.00001  -0.00435  -0.00131  -0.00566   0.67269
   D57       -3.09917  -0.00006  -0.00248   0.00032  -0.00216  -3.10133
   D58        0.03109  -0.00001  -0.00146   0.00049  -0.00097   0.03012
   D59        0.00012  -0.00003  -0.00016  -0.00047  -0.00063  -0.00050
   D60        3.13038   0.00002   0.00086  -0.00030   0.00056   3.13094
   D61        3.10490   0.00003   0.00200  -0.00062   0.00137   3.10627
   D62       -0.04904   0.00004   0.00370  -0.00034   0.00335  -0.04569
   D63        0.00113   0.00001  -0.00007   0.00011   0.00003   0.00116
   D64        3.13037   0.00002   0.00163   0.00038   0.00201   3.13238
   D65       -0.00132   0.00003   0.00033   0.00067   0.00099  -0.00033
   D66        3.04596   0.00009   0.00024   0.00001   0.00024   3.04620
   D67       -3.13226  -0.00001  -0.00064   0.00050  -0.00013  -3.13239
   D68       -0.08498   0.00005  -0.00073  -0.00015  -0.00088  -0.08586
   D69       -0.00204   0.00001   0.00029   0.00031   0.00060  -0.00144
   D70        3.14101  -0.00004   0.00045  -0.00059  -0.00013   3.14087
   D71       -3.13121   0.00000  -0.00142   0.00003  -0.00139  -3.13261
   D72        0.01183  -0.00006  -0.00125  -0.00087  -0.00212   0.00971
   D73        0.00203  -0.00002  -0.00037  -0.00059  -0.00095   0.00107
   D74       -3.02281  -0.00013  -0.00050   0.00019  -0.00030  -3.02311
   D75       -3.14107   0.00003  -0.00054   0.00035  -0.00020  -3.14126
   D76        0.11728  -0.00007  -0.00067   0.00113   0.00046   0.11774
   D77       -0.03555  -0.00009  -0.00104  -0.00198  -0.00303  -0.03857
   D78       -2.04262  -0.00014  -0.00369  -0.00365  -0.00733  -2.04995
   D79        2.00000   0.00000  -0.00101  -0.00299  -0.00399   1.99601
   D80        2.97754   0.00001  -0.00100  -0.00284  -0.00386   2.97368
   D81        0.97046  -0.00004  -0.00366  -0.00451  -0.00816   0.96230
   D82       -1.27010   0.00010  -0.00097  -0.00385  -0.00482  -1.27492
   D83       -1.06277  -0.00001  -0.00002  -0.00019  -0.00022  -1.06299
   D84        3.09046   0.00001  -0.00005  -0.00006  -0.00011   3.09035
   D85        1.06446   0.00001  -0.00045  -0.00004  -0.00049   1.06396
   D86        1.06201  -0.00002  -0.00027  -0.00016  -0.00042   1.06159
   D87       -1.06794   0.00000  -0.00029  -0.00002  -0.00031  -1.06825
   D88       -3.09394   0.00000  -0.00070   0.00000  -0.00070  -3.09464
   D89        3.14065  -0.00001  -0.00003  -0.00014  -0.00017   3.14048
   D90        1.01070   0.00001  -0.00005  -0.00001  -0.00006   1.01063
   D91       -1.01531   0.00001  -0.00046   0.00001  -0.00045  -1.01575
   D92       -0.01641   0.00003   0.00686  -0.00035   0.00650  -0.00991
   D93        3.11991   0.00006   0.00565   0.00090   0.00655   3.12646
   D94        2.11449   0.00000   0.00702  -0.00050   0.00652   2.12102
   D95       -1.03237   0.00004   0.00581   0.00076   0.00657  -1.02580
   D96       -2.14488   0.00001   0.00706  -0.00040   0.00666  -2.13822
   D97        0.99145   0.00004   0.00585   0.00085   0.00670   0.99815
   D98        3.13654   0.00003  -0.00050  -0.00063  -0.00114   3.13540
   D99        0.00914   0.00001  -0.00101   0.00056  -0.00046   0.00868
   D100      -0.00050   0.00000   0.00055  -0.00171  -0.00117  -0.00167
   D101      -3.12790  -0.00001   0.00004  -0.00052  -0.00050  -3.12839
   D102      -3.13652  -0.00004   0.00060   0.00011   0.00071  -3.13581
   D103       0.00449  -0.00002   0.00168  -0.00060   0.00107   0.00556
   D104       0.00105  -0.00002  -0.00033   0.00107   0.00075   0.00179
   D105      -3.14114   0.00000   0.00075   0.00036   0.00111  -3.14003
   D106      -0.00022   0.00002  -0.00057   0.00174   0.00117   0.00095
   D107      -3.10139  -0.00009  -0.00273   0.00112  -0.00165  -3.10304
   D108       3.12800   0.00003  -0.00009   0.00062   0.00054   3.12853
   D109       0.02683  -0.00007  -0.00225   0.00000  -0.00229   0.02454
   D110      -0.00125   0.00003  -0.00002  -0.00002  -0.00004  -0.00129
   D111      -3.14121   0.00001   0.00062  -0.00051   0.00010  -3.14111
   D112       3.14094   0.00001  -0.00110   0.00070  -0.00040   3.14054
   D113       0.00097  -0.00001  -0.00046   0.00021  -0.00026   0.00071
   D114       0.00089  -0.00003   0.00035  -0.00103  -0.00068   0.00021
   D115       3.09275   0.00008   0.00297  -0.00028   0.00265   3.09540
   D116       3.14079  -0.00001  -0.00031  -0.00052  -0.00082   3.13997
   D117      -0.05053   0.00009   0.00231   0.00023   0.00251  -0.04802
   D118      -0.96981   0.00002   0.00163   0.00233   0.00396  -0.96585
   D119       1.01443   0.00004   0.00487   0.00403   0.00887   1.02330
   D120      -3.10957   0.00001   0.00410   0.00432   0.00842  -3.10115
   D121       2.22668  -0.00010  -0.00127   0.00149   0.00023   2.22691
   D122      -2.07226  -0.00009   0.00197   0.00320   0.00514  -2.06712
   D123       0.08692  -0.00011   0.00120   0.00348   0.00469   0.09161
   D124      -0.97655   0.00002   0.01492   0.01669   0.03159  -0.94497
   D125      -2.93024  -0.00006   0.01078   0.01491   0.02569  -2.90455
   D126       1.11951   0.00003   0.01471   0.01666   0.03139   1.15090
   D127       2.05797   0.00020   0.02314   0.01811   0.04123   2.09921
   D128       0.10428   0.00012   0.01901   0.01633   0.03534   0.13962
   D129      -2.12915   0.00021   0.02294   0.01808   0.04104  -2.08811
         Item               Value     Threshold  Converged?
 Maximum Force            0.000527     0.000450     NO 
 RMS     Force            0.000079     0.000300     YES
 Maximum Displacement     0.048369     0.001800     NO 
 RMS     Displacement     0.010706     0.001200     NO 
 Predicted change in Energy=-1.205563D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.284812   -3.180397    1.619925
      3          6           0       -2.035927   -2.726691    0.916987
      4          6           0       -1.812998   -1.760582   -0.051763
      5          7           0       -0.761475   -3.230824    1.212049
      6          6           0        0.168962   -2.583025    0.448133
      7          7           0       -0.433470   -1.667178   -0.339634
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.737741    3.885286    1.348467
     10          6           0       -1.784914    3.361458    0.308902
     11          6           0       -1.419749    2.072253   -0.043265
     12          7           0       -1.004228    4.185730   -0.513273
     13          6           0       -0.215123    3.408768   -1.315312
     14          7           0       -0.437162    2.102450   -1.059540
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.867582    0.067944    1.048045
     17          6           0        4.853263   -0.031009   -0.060378
     18          6           0        3.468439    0.021755   -0.064791
     19          7           0        5.203345   -0.205989   -1.407229
     20          6           0        4.068604   -0.251239   -2.168207
     21          7           0        2.978383   -0.115453   -1.384972
     22          1           0       -4.315700   -2.994444    3.536064
     23          1           0       -3.381489   -1.551972    3.097694
     24          1           0       -2.554439   -3.005134    3.699130
     25          1           0       -4.150845   -2.834697    1.044923
     26          1           0       -3.334677   -4.277836    1.624962
     27          1           0       -2.552095   -1.157240   -0.556810
     28          1           0       -0.566677   -3.968278    1.880755
     29          1           0        1.226286   -2.796087    0.483500
     30          1           0       -1.572305    3.315472    3.125175
     31          1           0       -2.786489    4.575418    3.419510
     32          1           0       -1.277164    4.982904    2.588383
     33          1           0       -3.519783    3.135348    1.512752
     34          1           0       -3.245322    4.782783    0.970072
     35          1           0       -1.792099    1.148744    0.372255
     36          1           0       -1.030868    5.199910   -0.516375
     37          1           0        0.476910    3.810566   -2.039131
     38          1           0        4.649410    1.211690    2.472934
     39          1           0        4.566867   -0.554826    2.704895
     40          1           0        6.007068    0.342962    3.200185
     41          1           0        6.479191   -0.845924    1.063627
     42          1           0        6.556644    0.898028    0.834756
     43          1           0        2.815860    0.159975    0.783262
     44          1           0        6.151813   -0.285962   -1.758837
     45          1           0        4.075652   -0.379944   -3.239579
     46          8           0       -0.092264   -0.326142   -4.059199
     47          1           0       -0.005229   -1.155653   -4.571398
     48          1           0       -0.573358    0.330883   -4.602755
     49         20           0        0.582498    0.012368   -1.780915
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553363   0.000000
     3  C    2.546507   1.503225   0.000000
     4  C    3.610857   2.641335   1.386196   0.000000
     5  N    3.269864   2.556587   1.401941   2.205569   0.000000
     6  C    4.419737   3.695742   2.258760   2.203287   1.367086
     7  N    4.618930   3.776223   2.295547   1.412336   2.227173
     8  C    6.995964   7.569509   7.160830   6.577170   7.694701
     9  C    6.788723   7.092027   6.663104   5.889959   7.386695
    10  C    6.806495   6.838446   6.123588   5.134799   6.732109
    11  C    5.989121   5.816786   4.932710   3.852965   5.489241
    12  N    8.077571   8.000714   7.133836   6.018782   7.618461
    13  C    8.124707   7.839369   6.778078   5.556252   7.125324
    14  N    6.953711   6.572452   5.457409   4.222743   5.805955
    15  C    9.117364   9.223874   8.005439   7.739763   7.048129
    16  C    9.853136   9.728571   8.384069   7.971474   7.406292
    17  C    9.194608   8.886525   7.462096   6.886983   6.586589
    18  C    7.996896   7.661492   6.230240   5.574090   5.486507
    19  N    9.990383   9.489972   8.010179   7.313215   7.182570
    20  C    9.422807   8.775115   7.274035   6.430451   6.605582
    21  N    8.172859   7.592819   6.104169   5.238438   5.516937
    22  H    1.095196   2.183781   3.482617   4.545155   4.253168
    23  H    1.096340   2.201117   2.818863   3.524594   3.638499
    24  H    1.097480   2.210714   2.843713   4.020925   3.074285
    25  H    2.178812   1.095513   2.121535   2.796778   3.416530
    26  H    2.182565   1.098583   2.143369   3.385776   2.808576
    27  H    4.013880   3.060754   2.213975   1.079518   3.261125
    28  H    3.333103   2.842014   2.151530   3.187767   1.014372
    29  H    5.291384   4.667886   3.291619   3.255154   2.161243
    30  H    6.232935   6.884386   6.449712   5.993096   6.868151
    31  H    7.256337   7.977436   7.755434   7.289877   8.361278
    32  H    7.931538   8.462153   7.925095   7.261686   8.344193
    33  H    5.992479   6.321023   6.076205   5.415805   6.944554
    34  H    7.724730   7.989749   7.606422   6.775789   8.393208
    35  H    4.925459   4.746191   3.921120   2.940137   4.576904
    36  H    8.946136   8.937203   8.117615   7.019690   8.610302
    37  H    9.098649   8.741442   7.601889   6.342791   7.853976
    38  H    8.933101   9.108783   7.913630   7.547928   7.113609
    39  H    8.230360   8.349829   7.177082   7.053772   6.146607
    40  H    9.856863  10.062321   8.906488   8.726597   7.908084
    41  H   10.226598  10.054601   8.721584   8.416716   7.624763
    42  H   10.789709  10.681961   9.326179   8.826383   8.410982
    43  H    7.182055   7.005447   5.647173   5.080565   4.947595
    44  H   10.949400  10.432817   8.953004   8.278093   8.080342
    45  H   10.033866   9.253850   7.754718   6.836997   7.165354
    46  O    8.193728   7.112776   5.856867   4.591088   6.055665
    47  H    8.492655   7.292993   6.059230   4.905209   6.190841
    48  H    8.702646   7.642174   6.477300   5.159696   6.821517
    49  Ca   6.811819   6.059336   4.651588   3.445537   4.613285
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349917   0.000000
     8  C    7.490240   6.809280   0.000000
     9  C    7.148327   6.244134   1.552850   0.000000
    10  C    6.258906   5.247302   2.550678   1.504317   0.000000
    11  C    4.943389   3.878650   3.533338   2.638391   1.385430
    12  N    6.936623   5.883235   3.378615   2.561525   1.401737
    13  C    6.257703   5.173475   4.485468   3.699512   2.259326
    14  N    4.959249   3.837757   4.600267   3.777521   2.296556
    15  C    6.141925   6.597498   8.270198   8.809820   7.948660
    16  C    6.313621   6.681284   9.082908   9.418808   8.363867
    17  C    5.358548   5.541170   8.555448   8.657110   7.463953
    18  C    4.234917   4.260625   7.455518   7.445861   6.236264
    19  N    5.868363   5.920178   9.429448   9.348435   8.031659
    20  C    5.243059   5.061346   8.999031   8.706559   7.311042
    21  N    4.164377   3.891185   7.786687   7.493442   6.135725
    22  H    5.460474   5.643969   7.598091   7.389603   7.564189
    23  H    4.548511   4.529825   5.926507   5.747867   5.870963
    24  H    4.261933   4.753973   7.300071   7.282657   7.253917
    25  H    4.368092   4.135091   7.535088   6.873658   6.673207
    26  H    4.066054   4.369459   8.650699   8.189587   7.905225
    27  H    3.232170   2.189926   6.297429   5.393664   4.664403
    28  H    2.124263   3.200458   8.349800   8.165495   7.594725
    29  H    1.079157   2.169510   8.042808   7.816804   6.856615
    30  H    6.707521   6.174840   1.096345   2.199914   2.824662
    31  H    8.295003   7.657536   1.095352   2.183547   3.486077
    32  H    7.994700   7.314963   1.097036   2.208041   2.843050
    33  H    6.887673   6.001743   2.175935   1.095895   2.123711
    34  H    8.135409   7.157083   2.182471   1.098327   2.142452
    35  H    4.216351   3.206567   3.853253   3.055469   2.213633
    36  H    7.933723   6.895290   3.516064   2.849437   2.151645
    37  H    6.867264   5.807130   5.384121   4.670694   3.291019
    38  H    6.210805   6.483370   7.338977   7.936154   7.120749
    39  H    5.343046   5.959015   8.149749   8.655160   7.837295
    40  H    7.086513   7.619154   8.946675   9.615020   8.842275
    41  H    6.573838   7.101301  10.045144  10.364233   9.304145
    42  H    7.284895   7.537981   9.404546   9.776155   8.713587
    43  H    3.826543   3.893267   6.610890   6.711176   5.625090
    44  H    6.778032   6.876615  10.358108  10.299457   8.976127
    45  H    5.806462   5.513513   9.685755   9.255521   7.806154
    46  O    5.047554   3.968622   8.371073   7.346939   5.961859
    47  H    5.221439   4.284026   9.263947   8.241510   6.883960
    48  H    5.878211   4.710204   8.399028   7.261913   5.897171
    49  Ca   3.446119   2.435232   6.678341   5.984690   4.603083
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204620   0.000000
    13  C    2.203520   1.367342   0.000000
    14  N    1.413932   2.227112   1.349513   0.000000
    15  C    7.316512   7.923133   7.312476   6.900424   0.000000
    16  C    7.636322   8.161842   7.331157   6.952045   1.542947
    17  C    6.616244   7.231612   6.252636   5.791249   2.542664
    18  C    5.300886   6.127363   5.157934   4.535696   3.067381
    19  N    7.135556   7.656391   6.514193   6.104515   3.873339
    20  C    6.327402   6.939678   5.698544   5.202973   4.776671
    21  N    5.092131   5.926317   4.756413   4.085456   4.450418
    22  H    6.846134   8.883574   9.019519   7.882955  10.148155
    23  H    5.181607   7.184127   7.355912   6.269486   8.825616
    24  H    6.408814   8.476793   8.470842   7.294876   8.539902
    25  H    5.720245   7.849559   7.748643   6.526533   9.978373
    26  H    6.839120   9.035209   8.801176   7.504012   9.732499
    27  H    3.460573   5.562834   5.185094   3.918069   8.457285
    28  H    6.396687   8.509446   8.047312   6.746544   7.205097
    29  H    5.565943   7.396927   6.619185   5.398491   5.410363
    30  H    3.407034   3.783962   4.644198   4.502423   7.477765
    31  H    4.486047   4.335330   5.512852   5.629990   9.145032
    32  H    3.926549   3.214071   4.341045   4.723342   8.027653
    33  H    2.821613   3.396483   4.358151   4.145614   9.246914
    34  H    3.421482   2.753051   4.036460   4.380556   9.705627
    35  H    1.078968   3.260090   3.231477   2.189851   7.367085
    36  H    3.187052   1.014534   2.124131   3.200277   8.489918
    37  H    3.256152   2.159343   1.079011   2.170895   7.419524
    38  H    6.626199   7.051665   6.545352   6.256600   1.096981
    39  H    7.091791   7.991657   7.398620   6.802382   1.097257
    40  H    8.286617   8.815607   8.276747   7.922699   1.094524
    41  H    8.493187   9.154547   8.281038   7.812598   2.172050
    42  H    8.110029   8.354218   7.535478   7.345224   2.171167
    43  H    4.720206   5.699192   4.913810   4.213228   2.924996
    44  H    8.113749   8.529736   7.374660   7.043303   4.332234
    45  H    6.813892   7.354135   6.038864   5.592883   5.828026
    46  O    4.862328   5.810530   4.636114   3.874915   8.416511
    47  H    5.737964   6.782091   5.610712   4.809881   8.861594
    48  H    4.953554   5.636432   4.517631   3.963758   9.120224
    49  Ca   3.357312   4.641289   3.519732   2.434858   6.278273
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505736   0.000000
    18  C    2.645076   1.385835   0.000000
    19  N    2.558246   1.402563   2.205426   0.000000
    20  C    3.698983   2.259896   2.204332   1.367030   0.000000
    21  N    3.781624   2.297140   1.414870   2.226914   1.349250
    22  H   10.920975  10.285243   9.091559  11.082592  10.505258
    23  H    9.610958   8.949742   7.707104   9.788022   9.215504
    24  H    9.348931   8.823456   7.720377   9.700172   9.266838
    25  H   10.430446   9.495067   8.212446  10.021179   9.195531
    26  H   10.193145   9.376474   8.223390   9.933375   9.241763
    27  H    8.658384   7.506941   6.154588   7.859704   6.873943
    28  H    7.640955   6.974656   5.998973   7.632746   7.190014
    29  H    5.482975   4.593084   3.642542   5.108861   4.646135
    30  H    8.379310   7.914203   6.814218   8.879911   8.518285
    31  H   10.041619   9.575729   8.485300  10.487931  10.075291
    32  H    8.807773   8.350892   7.360236   9.213388   8.865587
    33  H    9.886736   9.088919   7.811424   9.786919   9.088567
    34  H   10.260644   9.477421   8.295355  10.095513   9.417202
    35  H    7.765020   6.763122   5.397627   7.344256   6.539246
    36  H    8.739171   7.886282   6.874663   8.299565   7.645142
    37  H    7.252394   6.150254   5.215587   6.234677   5.423577
    38  H    2.195998   2.829051   3.041494   4.168012   4.900784
    39  H    2.196555   2.828983   3.034824   4.175687   4.907907
    40  H    2.174120   3.478850   4.148238   4.709096   5.738497
    41  H    1.099756   2.138017   3.330289   2.853494   4.075454
    42  H    1.099699   2.136793   3.333774   2.841966   4.065580
    43  H    3.064570   2.213417   1.078962   3.260715   3.232589
    44  H    2.843347   2.153136   3.188256   1.014700   2.123334
    45  H    4.668548   3.291466   3.257199   2.158577   1.079098
    46  O    7.858690   6.366781   5.362362   5.923753   4.571026
    47  H    8.219808   6.724512   5.810522   6.167906   4.815539
    48  H    8.572421   7.086069   6.084801   6.623437   5.273870
    49  Ca   5.994850   4.604515   3.357652   4.641072   3.517445
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.257907   0.000000
    23  H    7.912386   1.773597   0.000000
    24  H    8.050495   1.768825   1.776912   0.000000
    25  H    8.007782   2.501696   2.539914   3.101995   0.000000
    26  H    8.138787   2.502362   3.098624   2.555526   1.756481
    27  H    5.688353   4.820502   3.768170   4.639800   2.816986
    28  H    6.170631   4.212312   3.904183   2.861002   3.850958
    29  H    3.707672   6.330174   5.441822   4.967681   5.406498
    30  H    7.267836   6.892757   5.192871   6.422155   6.985764
    31  H    8.849918   7.723657   6.164616   7.589255   7.899995
    32  H    7.738893   8.588881   6.884198   8.165411   8.470843
    33  H    7.822446   6.503970   4.949963   6.589207   6.021506
    34  H    8.262775   8.259254   6.683893   8.281106   7.671478
    35  H    5.238658   5.791741   4.153076   5.376240   4.678030
    36  H    6.714287   9.713899   8.010919   9.349572   8.759385
    37  H    4.700948  10.017988   8.368454   9.411189   8.665277
    38  H    4.408750   9.959669   8.516072   8.436859   9.790656
    39  H    4.409461   9.248923   8.020284   7.596415   9.162523
    40  H    5.514231  10.854060   9.578427   9.206416  10.859367
    41  H    4.334153  11.280903  10.093015   9.654768  10.814492
    42  H    4.331084  11.859859  10.482837  10.317516  11.341416
    43  H    2.191692   8.269669   6.833337   6.881883   7.587589
    44  H    3.199923  12.039131  10.773696  10.629305  10.977335
    45  H    2.171064  11.097735   9.856146   9.949644   9.594687
    46  O    4.077346   9.090945   7.971372   8.569187   6.986916
    47  H    4.487457   9.364415   8.388753   8.849898   7.179721
    48  H    4.813337   9.555277   8.409974   9.163787   7.396998
    49  Ca   2.431744   7.829657   6.477745   6.998328   6.204488
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.887246   0.000000
    28  H    2.796976   4.217290   0.000000
    29  H    4.929594   4.247850   2.557551   0.000000
    30  H    7.938194   5.875556   7.457405   7.222307   0.000000
    31  H    9.049918   6.980646   8.960472   8.891659   1.774355
    32  H    9.535347   7.015629   9.007174   8.438631   1.776395
    33  H    7.416343   4.862696   7.701802   7.665928   2.534763
    34  H    9.084694   6.172180   9.197040   8.813132   3.097814
    35  H    5.778978   2.599676   5.473677   4.968371   3.510213
    36  H    9.986017   6.536752   9.487749   8.368421   4.135837
    37  H    9.663126   6.004269   8.772969   7.111476   5.578033
    38  H    9.726232   8.164120   7.374978   5.633640   6.600080
    39  H    8.801219   7.853741   6.219658   4.595360   7.269476
    40  H   10.540459   9.467042   7.971312   6.331657   8.141765
    41  H   10.411778   9.180788   7.749907   5.633178   9.294826
    42  H   11.191614   9.440853   8.690037   6.494812   8.784638
    43  H    7.630972   5.687337   5.448717   3.369704   5.890477
    44  H   10.834142   8.829610   8.481992   5.965704   9.822724
    45  H    9.683506   7.192250   7.787501   5.274272   9.277155
    46  O    7.644528   4.359842   6.983786   5.336227   8.189451
    47  H    7.695981   4.754309   7.060904   5.455241   9.037917
    48  H    8.224939   4.743373   7.779378   6.235916   8.344254
    49  Ca   6.734249   3.562596   5.529374   3.664623   6.294712
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770558   0.000000
    33  H    2.499449   3.098352   0.000000
    34  H    2.500654   2.555900   1.756095   0.000000
    35  H    4.692192   4.458381   2.869185   3.959228   0.000000
    36  H    4.354697   3.122063   3.817652   2.699505   4.216763
    37  H    6.405586   5.085768   5.389373   4.884212   4.248350
    38  H    8.216036   7.025643   8.447373   8.794208   6.775681
    39  H    8.994549   8.051877   8.968416   9.619250   6.984254
    40  H    9.761579   8.658140  10.070041  10.502006   8.335075
    41  H   10.990630   9.821464  10.771802  11.236425   8.536447
    42  H   10.368137   9.007217  10.344064  10.544580   8.365302
    43  H    7.604752   6.578142   7.037426   7.625168   4.730738
    44  H   11.416721  10.092025  10.767935  11.020221   8.348992
    45  H   10.769774   9.559179   9.624580   9.898059   7.057813
    46  O    9.338908   8.589546   7.401110   7.831759   4.970162
    47  H   10.219354   9.516416   8.232962   8.744777   5.739587
    48  H    9.341882   8.593550   7.344785   7.616772   5.186998
    49  Ca   7.695187   6.874251   6.118002   6.706489   3.400912
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553911   0.000000
    38  H    7.556946   6.672528   0.000000
    39  H    8.650330   7.634800   1.783591   0.000000
    40  H    9.323911   8.370027   1.768281   1.767912   0.000000
    41  H    9.769827   8.205935   3.093222   2.536826   2.490228
    42  H    8.826216   7.328388   2.533684   3.093124   2.491062
    43  H    6.472042   5.173336   2.706104   2.696227   4.007344
    44  H    9.123016   7.004615   4.733715   4.744391   5.000840
    45  H    8.039102   5.652644   5.957793   5.967298   6.761917
    46  O    6.630975   4.638640   8.216882   8.216615   9.505167
    47  H    7.608438   5.595370   8.768842   8.614494   9.939370
    48  H    6.373009   4.447856   8.838467   8.978204  10.207254
    49  Ca   5.577867   3.808428   6.006112   6.026558   7.372016
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760610   0.000000
    43  H    3.809256   3.813245   0.000000
    44  H    2.896038   2.879661   4.217785   0.000000
    45  H    4.950931   4.938496   4.249922   2.551838   0.000000
    46  O    8.348505   8.346098   5.669473   6.654455   4.248081
    47  H    8.596345   8.746559   6.193691   6.824664   4.362230
    48  H    9.123114   8.984716   6.365940   7.327776   4.896613
    49  Ca   6.602960   6.581531   3.403631   5.577344   3.805750
                   46         47         48         49
    46  O    0.000000
    47  H    0.978781   0.000000
    48  H    0.979075   1.591711   0.000000
    49  Ca   2.400097   3.081638   3.065980   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.300220   -3.342638   -1.747489
      2          6           0        3.843627   -3.664062   -0.297955
      3          6           0        2.493288   -3.090160    0.029011
      4          6           0        2.107040   -1.993654    0.784012
      5          7           0        1.294701   -3.603384   -0.486188
      6          6           0        0.250372   -2.835583   -0.051700
      7          7           0        0.705153   -1.831657    0.727777
      8          6           0        3.277209    3.525918   -2.595958
      9          6           0        3.624540    3.380251   -1.089477
     10          6           0        2.433508    3.027176   -0.241094
     11          6           0        1.929874    1.807876    0.182080
     12          7           0        1.530857    3.974639    0.261303
     13          6           0        0.539703    3.334304    0.952107
     14          7           0        0.744592    2.000644    0.928506
     15          6           0       -4.062264   -0.171963   -3.520062
     16          6           0       -5.012856   -0.173977   -2.304720
     17          6           0       -4.284488   -0.138613   -0.987348
     18          6           0       -2.936301   -0.115182   -0.667378
     19          7           0       -4.941020   -0.116210    0.251865
     20          6           0       -4.013559   -0.078787    1.255451
     21          7           0       -2.767927   -0.076962    0.736918
     22          1           0        5.292368   -3.769609   -1.928571
     23          1           0        4.360683   -2.260517   -1.912771
     24          1           0        3.616570   -3.765557   -2.494634
     25          1           0        4.572942   -3.259889    0.412603
     26          1           0        3.835064   -4.752249   -0.147420
     27          1           0        2.742542   -1.341503    1.363834
     28          1           0        1.218573   -4.422732   -1.079337
     29          1           0       -0.780851   -3.028985   -0.304199
     30          1           0        2.866059    2.592667   -2.998414
     31          1           0        4.180424    3.773044   -3.164226
     32          1           0        2.545213    4.324634   -2.768356
     33          1           0        4.382548    2.598271   -0.967342
     34          1           0        4.079406    4.310826   -0.724173
     35          1           0        2.337600    0.827668   -0.010589
     36          1           0        1.609827    4.978506    0.137634
     37          1           0       -0.276746    3.847907    1.435726
     38          1           0       -3.443173    0.733316   -3.543802
     39          1           0       -3.403737   -1.049632   -3.516669
     40          1           0       -4.643514   -0.199463   -4.447087
     41          1           0       -5.652400   -1.067855   -2.342502
     42          1           0       -5.687380    0.692216   -2.368472
     43          1           0       -2.101269   -0.110708   -1.350650
     44          1           0       -5.947524   -0.126102    0.380187
     45          1           0       -4.271351   -0.056353    2.303064
     46          8           0       -0.402994    0.022882    4.056839
     47          1           0       -0.648305   -0.724887    4.638798
     48          1           0       -0.024263    0.739039    4.606629
     49         20           0       -0.521966    0.053998    1.659894
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1806146      0.1331830      0.1081127
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.5813480085 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12406 LenP2D=   47862.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.001839   -0.000018   -0.002675 Ang=  -0.37 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11927697     A.U. after    9 cycles
            NFock=  9  Conv=0.89D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12406 LenP2D=   47862.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000030987    0.000031555   -0.000009113
      3        6           0.000156739   -0.000194924    0.000091069
      4        6          -0.000110400    0.000222917   -0.000026559
      5        7          -0.000180712    0.000048118   -0.000028111
      6        6          -0.000074044    0.000070780   -0.000014645
      7        7           0.000189761   -0.000386269    0.000181823
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000034184   -0.000086110   -0.000046172
     10        6           0.000156924    0.000369275   -0.000121154
     11        6          -0.000188066   -0.000220431   -0.000131159
     12        7          -0.000237421   -0.000148851    0.000161483
     13        6          -0.000010698   -0.000094327   -0.000079746
     14        7           0.000164782    0.000425004    0.000474221
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000042413   -0.000020386   -0.000042621
     17        6           0.000162338   -0.000070154   -0.000088698
     18        6          -0.000175559    0.000132094    0.000038140
     19        7          -0.000045623   -0.000022009    0.000035587
     20        6           0.000009209   -0.000313081    0.000129813
     21        7           0.000536977    0.000399152   -0.000287891
     22        1           0.000003153   -0.000008352   -0.000018776
     23        1           0.000003552    0.000005662    0.000009266
     24        1          -0.000010965   -0.000000504   -0.000003512
     25        1           0.000017690    0.000028511   -0.000002326
     26        1          -0.000002723   -0.000004343    0.000002632
     27        1          -0.000001395   -0.000033361   -0.000021738
     28        1           0.000028827    0.000006939    0.000005230
     29        1          -0.000007497   -0.000019866    0.000015950
     30        1          -0.000003622   -0.000000483    0.000008400
     31        1           0.000001524    0.000001291   -0.000003555
     32        1          -0.000008234    0.000002453   -0.000008130
     33        1           0.000016804   -0.000000808   -0.000005692
     34        1          -0.000019318    0.000011370    0.000035877
     35        1           0.000002809    0.000036087    0.000023817
     36        1           0.000047055    0.000000562   -0.000012183
     37        1          -0.000016064    0.000007265   -0.000010803
     38        1           0.000008360    0.000004887   -0.000002479
     39        1           0.000009818   -0.000001094   -0.000016006
     40        1           0.000001889    0.000006789   -0.000007455
     41        1           0.000009168    0.000003394    0.000006350
     42        1          -0.000001505   -0.000004757    0.000026162
     43        1           0.000009809    0.000032314   -0.000006543
     44        1           0.000009607    0.000040775    0.000013532
     45        1           0.000002842    0.000049652   -0.000000270
     46        8           0.000130246    0.000196731    0.000839303
     47        1          -0.000108810   -0.000004376   -0.000079004
     48        1           0.000268088   -0.000083927   -0.000038402
     49       20          -0.000648493   -0.000403895   -0.001099713
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001099713 RMS     0.000177920

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000781947 RMS     0.000081781
 Search for a local minimum.
 Step number  34 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   29   30   31   32   33
                                                     34
 DE= -2.22D-05 DEPred=-1.21D-05 R= 1.84D+00
 TightC=F SS=  1.41D+00  RLast= 9.28D-02 DXNew= 3.6199D+00 2.7832D-01
 Trust test= 1.84D+00 RLast= 9.28D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00044   0.00136   0.00228   0.00230   0.00231
     Eigenvalues ---    0.00269   0.00439   0.00470   0.00791   0.01311
     Eigenvalues ---    0.01437   0.01508   0.01587   0.01813   0.01856
     Eigenvalues ---    0.01858   0.01898   0.01920   0.01995   0.02148
     Eigenvalues ---    0.02242   0.02278   0.02313   0.02576   0.02797
     Eigenvalues ---    0.02943   0.03188   0.03546   0.04004   0.04009
     Eigenvalues ---    0.04111   0.04195   0.04543   0.04748   0.05320
     Eigenvalues ---    0.05324   0.05333   0.05345   0.05354   0.05397
     Eigenvalues ---    0.05545   0.05548   0.05563   0.05900   0.08316
     Eigenvalues ---    0.08724   0.08979   0.09386   0.09477   0.09477
     Eigenvalues ---    0.09956   0.11056   0.11628   0.12333   0.12900
     Eigenvalues ---    0.12926   0.12967   0.15265   0.15747   0.15961
     Eigenvalues ---    0.15987   0.15996   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16005   0.16007
     Eigenvalues ---    0.16010   0.16019   0.16035   0.16038   0.16114
     Eigenvalues ---    0.16297   0.17102   0.18002   0.19288   0.20663
     Eigenvalues ---    0.21449   0.22085   0.22765   0.23176   0.23430
     Eigenvalues ---    0.23448   0.23952   0.24177   0.24387   0.24740
     Eigenvalues ---    0.25223   0.27418   0.27478   0.28059   0.31942
     Eigenvalues ---    0.32022   0.32425   0.33710   0.33719   0.33779
     Eigenvalues ---    0.33793   0.33874   0.33908   0.34021   0.34025
     Eigenvalues ---    0.34095   0.34100   0.34113   0.34213   0.34237
     Eigenvalues ---    0.34320   0.34546   0.35724   0.36136   0.36242
     Eigenvalues ---    0.36324   0.36360   0.36408   0.39305   0.39591
     Eigenvalues ---    0.40380   0.42610   0.42765   0.43032   0.45245
     Eigenvalues ---    0.45417   0.45519   0.45578   0.45657   0.46843
     Eigenvalues ---    0.49055   0.49425   0.49746   0.52854   0.53048
     Eigenvalues ---    0.54338   0.54793   0.572161000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-5.09448965D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.09949   -0.72720   -1.10113    0.86242   -0.13358
 Iteration  1 RMS(Cart)=  0.01461337 RMS(Int)=  0.00015674
 Iteration  2 RMS(Cart)=  0.00018477 RMS(Int)=  0.00000818
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000818
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00002   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00002   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00001   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00004   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00002   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00004   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00007   0.00000   0.00000   0.00000   4.60240
    R1        2.93543   0.00000   0.00017  -0.00002   0.00015   2.93558
    R2        2.06962  -0.00001  -0.00001  -0.00001  -0.00003   2.06959
    R3        2.07178   0.00001   0.00000   0.00000   0.00000   2.07178
    R4        2.07394  -0.00001   0.00000  -0.00001   0.00000   2.07393
    R5        2.84068  -0.00001  -0.00010   0.00001  -0.00009   2.84060
    R6        2.07022   0.00000   0.00003  -0.00001   0.00001   2.07023
    R7        2.07602   0.00000  -0.00005   0.00003  -0.00002   2.07600
    R8        2.61953   0.00009  -0.00022   0.00017  -0.00005   2.61948
    R9        2.64929  -0.00014  -0.00002  -0.00014  -0.00016   2.64913
   R10        2.66893   0.00007   0.00055  -0.00002   0.00053   2.66945
   R11        2.03999  -0.00001   0.00009   0.00001   0.00010   2.04009
   R12        2.58342   0.00004  -0.00016   0.00009  -0.00007   2.58335
   R13        1.91689   0.00000   0.00001   0.00002   0.00003   1.91691
   R14        2.55097  -0.00006  -0.00008  -0.00006  -0.00014   2.55083
   R15        2.03931   0.00000   0.00000  -0.00003  -0.00003   2.03928
   R16        4.60192   0.00029  -0.00326   0.00131  -0.00195   4.59998
   R17        2.93446   0.00003  -0.00035   0.00014  -0.00021   2.93425
   R18        2.07179   0.00000   0.00002   0.00001   0.00003   2.07182
   R19        2.06991   0.00000   0.00000  -0.00001  -0.00001   2.06991
   R20        2.07310   0.00000   0.00004  -0.00002   0.00002   2.07311
   R21        2.84275   0.00002   0.00005  -0.00012  -0.00007   2.84267
   R22        2.07094  -0.00001   0.00006  -0.00003   0.00003   2.07097
   R23        2.07554   0.00001   0.00006  -0.00001   0.00006   2.07560
   R24        2.61808   0.00017  -0.00025   0.00024  -0.00002   2.61806
   R25        2.64890  -0.00024  -0.00002  -0.00027  -0.00029   2.64861
   R26        2.67194   0.00007   0.00004  -0.00018  -0.00015   2.67180
   R27        2.03895  -0.00002   0.00008  -0.00002   0.00005   2.03901
   R28        2.58390   0.00006   0.00004   0.00007   0.00012   2.58402
   R29        1.91719   0.00000   0.00001   0.00002   0.00003   1.91722
   R30        2.55021  -0.00007   0.00019  -0.00006   0.00012   2.55033
   R31        2.03904   0.00000   0.00002  -0.00004  -0.00001   2.03902
   R32        4.60121   0.00044  -0.00249   0.00147  -0.00102   4.60019
   R33        2.91575   0.00003   0.00003   0.00006   0.00009   2.91584
   R34        2.07299   0.00000   0.00005   0.00000   0.00004   2.07304
   R35        2.07351  -0.00001   0.00000  -0.00002  -0.00002   2.07349
   R36        2.06835   0.00000  -0.00002   0.00001  -0.00002   2.06833
   R37        2.84543   0.00000   0.00006  -0.00002   0.00004   2.84547
   R38        2.07824   0.00000  -0.00007   0.00002  -0.00005   2.07819
   R39        2.07813  -0.00001  -0.00002   0.00000  -0.00002   2.07811
   R40        2.61885   0.00008  -0.00063   0.00014  -0.00050   2.61835
   R41        2.65046  -0.00006   0.00107  -0.00025   0.00082   2.65128
   R42        2.67372   0.00000   0.00080  -0.00016   0.00064   2.67436
   R43        2.03894  -0.00001   0.00007  -0.00002   0.00005   2.03899
   R44        2.58331   0.00002  -0.00059   0.00018  -0.00041   2.58291
   R45        1.91750   0.00000  -0.00001  -0.00001  -0.00003   1.91748
   R46        2.54971  -0.00002   0.00009  -0.00012  -0.00003   2.54968
   R47        2.03920  -0.00001   0.00004  -0.00001   0.00003   2.03923
   R48        4.59533   0.00044  -0.00007   0.00112   0.00105   4.59638
   R49        1.84963   0.00004   0.00011   0.00000   0.00012   1.84975
   R50        1.85018  -0.00017   0.00021  -0.00012   0.00009   1.85028
   R51        4.53553  -0.00078   0.00322  -0.00261   0.00060   4.53613
    A1        1.91761  -0.00003   0.00007  -0.00015  -0.00008   1.91753
    A2        1.94028   0.00002  -0.00006   0.00012   0.00006   1.94034
    A3        1.95243   0.00000   0.00003   0.00002   0.00006   1.95249
    A4        1.88590   0.00001   0.00004   0.00001   0.00005   1.88595
    A5        1.87708   0.00001  -0.00012   0.00000  -0.00012   1.87696
    A6        1.88818  -0.00001   0.00003  -0.00001   0.00002   1.88820
    A7        1.96927   0.00004  -0.00040   0.00033  -0.00005   1.96922
    A8        1.91052   0.00001   0.00001  -0.00003  -0.00002   1.91050
    A9        1.91253  -0.00003   0.00011  -0.00006   0.00005   1.91258
   A10        1.89240  -0.00003   0.00000  -0.00023  -0.00024   1.89216
   A11        1.91916   0.00000   0.00031  -0.00005   0.00026   1.91942
   A12        1.85642   0.00001  -0.00002   0.00002   0.00001   1.85643
   A13        2.30603  -0.00007  -0.00044  -0.00012  -0.00056   2.30547
   A14        2.15113   0.00006   0.00055   0.00000   0.00056   2.15168
   A15        1.82504   0.00001  -0.00011   0.00015   0.00003   1.82507
   A16        1.92370  -0.00003   0.00002  -0.00006  -0.00004   1.92366
   A17        2.22229   0.00001  -0.00030   0.00006  -0.00024   2.22205
   A18        2.13700   0.00002   0.00030  -0.00002   0.00028   2.13728
   A19        1.90784   0.00003   0.00026  -0.00022   0.00004   1.90789
   A20        2.18309   0.00001  -0.00002   0.00018   0.00016   2.18325
   A21        2.19219  -0.00004  -0.00023   0.00004  -0.00019   2.19199
   A22        1.92180   0.00002  -0.00007   0.00024   0.00017   1.92197
   A23        2.15911  -0.00004   0.00019  -0.00025  -0.00006   2.15906
   A24        2.20225   0.00002  -0.00012   0.00000  -0.00011   2.20214
   A25        1.84636  -0.00002  -0.00010  -0.00010  -0.00020   1.84616
   A26        2.18187  -0.00022  -0.00717  -0.00132  -0.00849   2.17338
   A27        2.24864   0.00023   0.00716   0.00134   0.00851   2.25715
   A28        1.93923   0.00001   0.00016   0.00003   0.00019   1.93942
   A29        1.91775   0.00000   0.00010  -0.00010   0.00000   1.91775
   A30        1.94980  -0.00002   0.00006  -0.00009  -0.00003   1.94977
   A31        1.88687   0.00000  -0.00009   0.00001  -0.00007   1.88680
   A32        1.88793   0.00001  -0.00021   0.00010  -0.00011   1.88781
   A33        1.88012   0.00000  -0.00003   0.00005   0.00002   1.88014
   A34        1.97366   0.00003   0.00064  -0.00043   0.00019   1.97385
   A35        1.90685   0.00002   0.00012   0.00004   0.00016   1.90701
   A36        1.91327  -0.00006  -0.00006   0.00001  -0.00004   1.91323
   A37        1.89368  -0.00002  -0.00026   0.00004  -0.00021   1.89347
   A38        1.91684   0.00003  -0.00015   0.00023   0.00009   1.91693
   A39        1.85568   0.00000  -0.00035   0.00014  -0.00021   1.85547
   A40        2.30049  -0.00007  -0.00096  -0.00012  -0.00109   2.29939
   A41        2.15715   0.00006   0.00118  -0.00017   0.00102   2.15817
   A42        1.82482   0.00001  -0.00012   0.00023   0.00011   1.82494
   A43        1.92410  -0.00005   0.00018  -0.00015   0.00003   1.92413
   A44        2.22386  -0.00001  -0.00003   0.00000  -0.00003   2.22383
   A45        2.13519   0.00006  -0.00015   0.00015   0.00000   2.13518
   A46        1.90850   0.00004   0.00019  -0.00027  -0.00008   1.90842
   A47        2.18340   0.00002  -0.00005   0.00021   0.00015   2.18355
   A48        2.19123  -0.00006  -0.00010   0.00006  -0.00005   2.19119
   A49        1.92188   0.00003  -0.00019   0.00022   0.00003   1.92191
   A50        2.15558  -0.00002   0.00011  -0.00018  -0.00007   2.15551
   A51        2.20573  -0.00001   0.00008  -0.00004   0.00004   2.20577
   A52        1.84548  -0.00003  -0.00006  -0.00004  -0.00009   1.84538
   A53        2.07789   0.00009   0.00178  -0.00004   0.00173   2.07962
   A54        2.35445  -0.00005  -0.00159   0.00003  -0.00155   2.35289
   A55        1.94531   0.00000  -0.00007   0.00002  -0.00005   1.94526
   A56        1.94579  -0.00002  -0.00012  -0.00001  -0.00013   1.94566
   A57        1.91764   0.00000   0.00026  -0.00007   0.00019   1.91783
   A58        1.89806   0.00001  -0.00010   0.00004  -0.00005   1.89801
   A59        1.87770   0.00000  -0.00016   0.00001  -0.00015   1.87755
   A60        1.87679   0.00001   0.00018   0.00001   0.00019   1.87698
   A61        1.97261   0.00002  -0.00006   0.00004  -0.00002   1.97259
   A62        1.90951  -0.00003   0.00006   0.00007   0.00013   1.90964
   A63        1.90837  -0.00001   0.00003  -0.00017  -0.00013   1.90824
   A64        1.90758   0.00000  -0.00017   0.00015  -0.00002   1.90756
   A65        1.90596   0.00001  -0.00014  -0.00002  -0.00015   1.90581
   A66        1.85618   0.00000   0.00030  -0.00009   0.00021   1.85639
   A67        2.30904  -0.00005   0.00148  -0.00039   0.00108   2.31012
   A68        2.14952   0.00006  -0.00137   0.00045  -0.00091   2.14861
   A69        1.82462  -0.00001  -0.00011  -0.00006  -0.00017   1.82445
   A70        1.92345  -0.00001   0.00023  -0.00005   0.00018   1.92363
   A71        2.22277   0.00000   0.00017  -0.00007   0.00010   2.22287
   A72        2.13687   0.00001  -0.00040   0.00014  -0.00027   2.13660
   A73        1.90868   0.00001  -0.00014   0.00015   0.00001   1.90869
   A74        2.18449  -0.00002  -0.00051   0.00002  -0.00049   2.18400
   A75        2.19001   0.00001   0.00065  -0.00017   0.00048   2.19049
   A76        1.92223   0.00001   0.00042  -0.00022   0.00021   1.92244
   A77        2.15461  -0.00001   0.00038   0.00006   0.00045   2.15505
   A78        2.20635  -0.00001  -0.00081   0.00015  -0.00065   2.20569
   A79        1.84579  -0.00001  -0.00040   0.00018  -0.00022   1.84556
   A80        2.08069  -0.00025  -0.00297  -0.00025  -0.00325   2.07744
   A81        2.35587   0.00026   0.00359   0.00006   0.00366   2.35953
   A82        1.89853  -0.00011  -0.00015  -0.00004  -0.00023   1.89830
   A83        2.20344   0.00008   0.00218  -0.00116   0.00098   2.20442
   A84        2.17790   0.00004  -0.00113   0.00123   0.00006   2.17797
   A85        1.81519  -0.00007   0.00401   0.00147   0.00549   1.82068
   A86        1.85295   0.00008   0.00377   0.00170   0.00550   1.85845
   A87        1.92543   0.00007  -0.00352  -0.00286  -0.00640   1.91903
   A88        1.99268  -0.00002  -0.00619  -0.00271  -0.00892   1.98376
   A89        1.85935   0.00010   0.00513   0.00256   0.00769   1.86704
   A90        2.00881  -0.00014  -0.00275  -0.00019  -0.00292   2.00589
    D1        3.12734   0.00000  -0.00016  -0.00028  -0.00044   3.12690
    D2        1.01840   0.00001   0.00009  -0.00018  -0.00009   1.01831
    D3       -1.01121   0.00000   0.00004  -0.00015  -0.00011  -1.01132
    D4        1.04061   0.00000  -0.00022  -0.00027  -0.00050   1.04012
    D5       -1.06833   0.00001   0.00004  -0.00017  -0.00014  -1.06847
    D6       -3.09794   0.00000  -0.00001  -0.00015  -0.00017  -3.09811
    D7       -1.07238  -0.00001  -0.00025  -0.00036  -0.00061  -1.07299
    D8        3.10186   0.00000   0.00001  -0.00026  -0.00025   3.10161
    D9        1.07225  -0.00001  -0.00004  -0.00024  -0.00028   1.07197
   D10       -1.81641  -0.00003  -0.00300  -0.00109  -0.00409  -1.82050
   D11        1.26964  -0.00003  -0.00307  -0.00023  -0.00329   1.26635
   D12        0.30283  -0.00001  -0.00324  -0.00108  -0.00432   0.29852
   D13       -2.89430  -0.00002  -0.00331  -0.00021  -0.00352  -2.89782
   D14        2.32585  -0.00002  -0.00309  -0.00121  -0.00430   2.32154
   D15       -0.87128  -0.00002  -0.00316  -0.00035  -0.00351  -0.87479
   D16        3.08753   0.00001   0.00014   0.00050   0.00064   3.08818
   D17       -0.07542  -0.00002   0.00105  -0.00054   0.00051  -0.07491
   D18       -0.00608   0.00001   0.00018  -0.00024  -0.00006  -0.00614
   D19        3.11416  -0.00002   0.00109  -0.00128  -0.00020   3.11396
   D20       -3.09692   0.00001  -0.00045   0.00025  -0.00020  -3.09713
   D21        0.05592   0.00000  -0.00093  -0.00029  -0.00121   0.05471
   D22        0.00212   0.00000  -0.00052   0.00091   0.00039   0.00250
   D23       -3.12822  -0.00001  -0.00100   0.00037  -0.00063  -3.12884
   D24        0.00781  -0.00002   0.00023  -0.00051  -0.00028   0.00753
   D25       -3.02218  -0.00003   0.00053   0.00009   0.00060  -3.02158
   D26       -3.11366   0.00001  -0.00063   0.00047  -0.00015  -3.11381
   D27        0.13954   0.00001  -0.00032   0.00107   0.00073   0.14027
   D28        0.00277  -0.00001   0.00070  -0.00129  -0.00059   0.00218
   D29       -3.13233  -0.00001   0.00040  -0.00047  -0.00007  -3.13240
   D30        3.13303   0.00000   0.00118  -0.00074   0.00043   3.13346
   D31       -0.00206   0.00000   0.00088   0.00007   0.00095  -0.00112
   D32       -0.00635   0.00002  -0.00056   0.00109   0.00053  -0.00583
   D33        3.01786  -0.00001  -0.00215   0.00022  -0.00193   3.01592
   D34        3.12854   0.00001  -0.00025   0.00025   0.00000   3.12854
   D35       -0.13043  -0.00002  -0.00184  -0.00062  -0.00246  -0.13289
   D36        0.80380   0.00002  -0.00097  -0.00131  -0.00228   0.80152
   D37        2.91175   0.00000  -0.00432  -0.00289  -0.00721   2.90454
   D38       -1.18407  -0.00009  -0.00738  -0.00376  -0.01115  -1.19521
   D39       -2.19976   0.00004   0.00020  -0.00041  -0.00021  -2.19997
   D40       -0.09181   0.00002  -0.00315  -0.00200  -0.00514  -0.09695
   D41        2.09556  -0.00006  -0.00621  -0.00287  -0.00908   2.08648
   D42       -1.04480   0.00000  -0.00101   0.00000  -0.00101  -1.04581
   D43        1.06609   0.00000  -0.00083  -0.00021  -0.00104   1.06505
   D44        3.09314  -0.00001  -0.00121  -0.00001  -0.00123   3.09192
   D45       -3.13217   0.00000  -0.00107   0.00003  -0.00104  -3.13321
   D46       -1.02129   0.00000  -0.00089  -0.00018  -0.00107  -1.02236
   D47        1.00577  -0.00001  -0.00127   0.00002  -0.00126   1.00451
   D48        1.06533   0.00001  -0.00113   0.00008  -0.00104   1.06429
   D49       -3.10697   0.00001  -0.00095  -0.00013  -0.00107  -3.10804
   D50       -1.07991  -0.00001  -0.00134   0.00007  -0.00126  -1.08117
   D51        1.62364   0.00005  -0.00203  -0.00272  -0.00475   1.61889
   D52       -1.47058   0.00003  -0.00519  -0.00072  -0.00592  -1.47649
   D53       -0.49470   0.00002  -0.00242  -0.00251  -0.00493  -0.49963
   D54        2.69427   0.00001  -0.00558  -0.00052  -0.00610   2.68817
   D55       -2.51629   0.00002  -0.00177  -0.00283  -0.00460  -2.52089
   D56        0.67269   0.00000  -0.00494  -0.00083  -0.00577   0.66692
   D57       -3.10133   0.00000  -0.00223   0.00111  -0.00110  -3.10243
   D58        0.03012   0.00000  -0.00175   0.00085  -0.00089   0.02922
   D59       -0.00050   0.00001   0.00053  -0.00061  -0.00008  -0.00058
   D60        3.13094   0.00001   0.00101  -0.00087   0.00013   3.13108
   D61        3.10627   0.00001   0.00178  -0.00106   0.00071   3.10698
   D62       -0.04569   0.00001   0.00499  -0.00163   0.00336  -0.04233
   D63        0.00116   0.00000  -0.00063   0.00048  -0.00015   0.00101
   D64        3.13238  -0.00001   0.00259  -0.00009   0.00250   3.13488
   D65       -0.00033  -0.00002  -0.00024   0.00052   0.00027  -0.00006
   D66        3.04620   0.00006   0.00083   0.00007   0.00090   3.04710
   D67       -3.13239  -0.00002  -0.00069   0.00077   0.00008  -3.13231
   D68       -0.08586   0.00006   0.00038   0.00032   0.00070  -0.08515
   D69       -0.00144  -0.00001   0.00051  -0.00018   0.00033  -0.00111
   D70        3.14087  -0.00003  -0.00025  -0.00028  -0.00052   3.14035
   D71       -3.13261  -0.00001  -0.00272   0.00040  -0.00233  -3.13493
   D72        0.00971  -0.00003  -0.00348   0.00029  -0.00319   0.00652
   D73        0.00107   0.00002  -0.00016  -0.00020  -0.00037   0.00071
   D74       -3.02311  -0.00010  -0.00181   0.00036  -0.00144  -3.02454
   D75       -3.14126   0.00004   0.00062  -0.00009   0.00052  -3.14074
   D76        0.11774  -0.00007  -0.00103   0.00047  -0.00055   0.11719
   D77       -0.03857  -0.00010  -0.00314  -0.00301  -0.00616  -0.04473
   D78       -2.04995  -0.00014  -0.00709  -0.00464  -0.01173  -2.06168
   D79        1.99601  -0.00002  -0.00308  -0.00447  -0.00752   1.98849
   D80        2.97368   0.00001  -0.00146  -0.00363  -0.00510   2.96857
   D81        0.96230  -0.00003  -0.00542  -0.00526  -0.01068   0.95163
   D82       -1.27492   0.00010  -0.00140  -0.00509  -0.00647  -1.28140
   D83       -1.06299  -0.00001  -0.00037   0.00034  -0.00002  -1.06301
   D84        3.09035  -0.00001  -0.00015   0.00008  -0.00008   3.09028
   D85        1.06396   0.00001  -0.00056   0.00023  -0.00033   1.06364
   D86        1.06159  -0.00001  -0.00062   0.00040  -0.00021   1.06138
   D87       -1.06825   0.00000  -0.00040   0.00014  -0.00027  -1.06852
   D88       -3.09464   0.00001  -0.00081   0.00029  -0.00052  -3.09516
   D89        3.14048  -0.00001  -0.00030   0.00037   0.00007   3.14055
   D90        1.01063   0.00000  -0.00008   0.00010   0.00002   1.01065
   D91       -1.01575   0.00001  -0.00049   0.00026  -0.00023  -1.01599
   D92       -0.00991   0.00003   0.00863  -0.00007   0.00855  -0.00136
   D93        3.12646   0.00004   0.00898  -0.00169   0.00728   3.13373
   D94        2.12102   0.00001   0.00854   0.00015   0.00869   2.12971
   D95       -1.02580   0.00002   0.00889  -0.00147   0.00741  -1.01839
   D96       -2.13822   0.00001   0.00873   0.00012   0.00885  -2.12937
   D97        0.99815   0.00002   0.00907  -0.00150   0.00757   1.00572
   D98        3.13540   0.00006  -0.00054   0.00105   0.00050   3.13590
   D99        0.00868   0.00001  -0.00018  -0.00057  -0.00075   0.00793
   D100      -0.00167   0.00005  -0.00084   0.00244   0.00161  -0.00007
   D101      -3.12839   0.00000  -0.00048   0.00083   0.00036  -3.12803
   D102      -3.13581  -0.00006   0.00016  -0.00034  -0.00017  -3.13598
   D103       0.00556  -0.00003   0.00059  -0.00016   0.00044   0.00600
   D104       0.00179  -0.00005   0.00043  -0.00158  -0.00114   0.00065
   D105      -3.14003  -0.00003   0.00087  -0.00140  -0.00053  -3.14056
   D106       0.00095  -0.00004   0.00093  -0.00242  -0.00149  -0.00054
   D107      -3.10304  -0.00011  -0.00380  -0.00218  -0.00594  -3.10898
   D108       3.12853   0.00001   0.00060  -0.00090  -0.00031   3.12822
   D109       0.02454  -0.00006  -0.00413  -0.00066  -0.00476   0.01978
   D110      -0.00129   0.00003   0.00014   0.00011   0.00025  -0.00104
   D111      -3.14111   0.00002   0.00015   0.00055   0.00071  -3.14040
   D112       3.14054   0.00001  -0.00029  -0.00007  -0.00036   3.14017
   D113       0.00071   0.00000  -0.00028   0.00037   0.00009   0.00080
   D114       0.00021   0.00000  -0.00064   0.00138   0.00074   0.00095
   D115       3.09540   0.00008   0.00492   0.00107   0.00601   3.10141
   D116       3.13997   0.00001  -0.00065   0.00092   0.00027   3.14024
   D117      -0.04802   0.00009   0.00491   0.00061   0.00554  -0.04248
   D118      -0.96585   0.00003   0.00331   0.00215   0.00546  -0.96039
   D119       1.02330  -0.00002   0.00731   0.00359   0.01087   1.03417
   D120      -3.10115  -0.00002   0.00677   0.00466   0.01145  -3.08971
   D121       2.22691  -0.00007  -0.00292   0.00249  -0.00043   2.22649
   D122      -2.06712  -0.00012   0.00108   0.00393   0.00498  -2.06214
   D123       0.09161  -0.00012   0.00054   0.00500   0.00555   0.09717
   D124      -0.94497   0.00002   0.02585   0.02131   0.04714  -0.89783
   D125      -2.90455   0.00002   0.02018   0.01961   0.03978  -2.86477
   D126       1.15090   0.00007   0.02621   0.02125   0.04747   1.19837
   D127       2.09921   0.00009   0.03822   0.02178   0.05999   2.15919
   D128       0.13962   0.00010   0.03256   0.02008   0.05263   0.19225
   D129      -2.08811   0.00014   0.03858   0.02171   0.06032  -2.02779
         Item               Value     Threshold  Converged?
 Maximum Force            0.000782     0.000450     NO 
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.069273     0.001800     NO 
 RMS     Displacement     0.014653     0.001200     NO 
 Predicted change in Energy=-1.436950D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.289370   -3.173733    1.617118
      3          6           0       -2.036815   -2.726823    0.916457
      4          6           0       -1.807318   -1.760294   -0.050300
      5          7           0       -0.765853   -3.239819    1.210903
      6          6           0        0.169113   -2.596315    0.448957
      7          7           0       -0.426833   -1.675268   -0.337550
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.732126    3.895033    1.343450
     10          6           0       -1.777343    3.367782    0.307474
     11          6           0       -1.417021    2.076707   -0.042789
     12          7           0       -0.990520    4.187997   -0.512647
     13          6           0       -0.202343    3.406931   -1.311712
     14          7           0       -0.431323    2.101717   -1.056080
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.868462    0.087802    1.045514
     17          6           0        4.854150   -0.011032   -0.062955
     18          6           0        3.469389    0.036003   -0.068194
     19          7           0        5.205854   -0.178076   -1.410845
     20          6           0        4.071891   -0.225768   -2.172445
     21          7           0        2.980477   -0.098966   -1.389393
     22          1           0       -4.318736   -2.988689    3.534165
     23          1           0       -3.371842   -1.552166    3.103438
     24          1           0       -2.557758   -3.015710    3.697384
     25          1           0       -4.152362   -2.817553    1.043930
     26          1           0       -3.348723   -4.270700    1.616428
     27          1           0       -2.542563   -1.151365   -0.554373
     28          1           0       -0.575875   -3.979491    1.878565
     29          1           0        1.224998   -2.816300    0.484427
     30          1           0       -1.582155    3.310447    3.125487
     31          1           0       -2.787779    4.579382    3.416132
     32          1           0       -1.270148    4.976870    2.595320
     33          1           0       -3.520615    3.150269    1.500402
     34          1           0       -3.231089    4.797515    0.965358
     35          1           0       -1.794986    1.155162    0.372097
     36          1           0       -1.010994    5.202338   -0.515018
     37          1           0        0.493397    3.805196   -2.033918
     38          1           0        4.639886    1.205328    2.482268
     39          1           0        4.575621   -0.564070    2.697246
     40          1           0        6.006932    0.343810    3.200241
     41          1           0        6.489536   -0.819741    1.051741
     42          1           0        6.548455    0.927159    0.839587
     43          1           0        2.815505    0.167704    0.779925
     44          1           0        6.155028   -0.251943   -1.761843
     45          1           0        4.079597   -0.350156   -3.244341
     46          8           0       -0.092556   -0.348640   -4.052845
     47          1           0       -0.033930   -1.190222   -4.549269
     48          1           0       -0.536700    0.318515   -4.615271
     49         20           0        0.581680    0.008864   -1.776974
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553443   0.000000
     3  C    2.546490   1.503180   0.000000
     4  C    3.612137   2.640941   1.386170   0.000000
     5  N    3.268623   2.556857   1.401858   2.205510   0.000000
     6  C    4.419193   3.695824   2.258696   2.203286   1.367048
     7  N    4.619922   3.776273   2.295722   1.412615   2.227209
     8  C    6.995964   7.564154   7.161088   6.576501   7.702890
     9  C    6.799917   7.095976   6.671938   5.897502   7.402021
    10  C    6.814441   6.840527   6.130448   5.140629   6.745345
    11  C    5.993279   5.816193   4.937429   3.856808   5.501019
    12  N    8.083259   8.000980   7.138053   6.021884   7.628469
    13  C    8.126388   7.836640   6.778862   5.555837   7.131649
    14  N    6.953631   6.568470   5.457409   4.221385   5.812326
    15  C    9.117364   9.225832   8.006395   7.734051   7.056530
    16  C    9.859975   9.738081   8.392387   7.970813   7.423917
    17  C    9.201987   8.896193   7.471290   6.887325   6.605468
    18  C    8.003813   7.669648   6.238671   5.574104   5.504940
    19  N   10.001020   9.503229   8.023011   7.317041   7.204798
    20  C    9.434273   8.788598   7.287859   6.436099   6.628372
    21  N    8.182024   7.602913   6.115210   5.241771   5.537281
    22  H    1.095181   2.183782   3.482547   4.545829   4.252481
    23  H    1.096341   2.201234   2.818688   3.526630   3.636075
    24  H    1.097478   2.210822   2.844009   4.022979   3.073066
    25  H    2.178871   1.095520   2.121326   2.795419   3.416816
    26  H    2.182665   1.098572   2.143506   3.384679   2.810406
    27  H    4.015849   3.059913   2.213864   1.079570   3.261064
    28  H    3.330585   2.842650   2.151551   3.187759   1.014386
    29  H    5.290411   4.668004   3.291516   3.255153   2.161162
    30  H    6.225271   6.872725   6.444778   5.987381   6.872988
    31  H    7.260019   7.974888   7.758412   7.291704   8.372044
    32  H    7.927177   8.453784   7.921695   7.257909   8.347748
    33  H    6.010126   6.329305   6.089570   5.427126   6.964606
    34  H    7.740455   7.998061   7.618684   6.787013   8.410494
    35  H    4.929564   4.745798   3.927419   2.945922   4.591140
    36  H    8.952969   8.938432   8.122378   7.023414   8.620261
    37  H    9.098921   8.737554   7.600919   6.340561   7.857914
    38  H    8.921161   9.099328   7.905182   7.534936   7.113207
    39  H    8.236821   8.356740   7.181436   7.051374   6.156313
    40  H    9.856993  10.064821   8.907656   8.720997   7.916469
    41  H   10.243560  10.074122   8.738073   8.422406   7.650018
    42  H   10.790779  10.686659   9.330828   8.822316   8.426191
    43  H    7.185840   7.009679   5.651720   5.077100   4.962165
    44  H   10.960914  10.447531   8.966862   8.282721   8.103284
    45  H   10.046569   9.268659   7.769896   6.844425   7.188723
    46  O    8.181726   7.095721   5.842077   4.577504   6.043118
    47  H    8.455299   7.249589   6.020536   4.869354   6.157608
    48  H    8.721371   7.656087   6.490335   5.174445   6.830707
    49  Ca   6.807164   6.052587   4.647049   3.437824   4.614888
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349842   0.000000
     8  C    7.502089   6.816905   0.000000
     9  C    7.166234   6.258465   1.552737   0.000000
    10  C    6.275282   5.260445   2.550712   1.504278   0.000000
    11  C    4.959312   3.891616   3.530761   2.637701   1.385420
    12  N    6.949555   5.892900   3.382257   2.562053   1.401585
    13  C    6.267129   5.179588   4.487808   3.699720   2.259186
    14  N    4.969625   3.844727   4.599821   3.777224   2.296512
    15  C    6.147739   6.593323   8.270198   8.809360   7.944820
    16  C    6.327949   6.682217   9.075101   9.410307   8.352323
    17  C    5.375436   5.543814   8.547116   8.647943   7.451866
    18  C    4.253041   4.263982   7.449493   7.439330   6.226562
    19  N    5.888591   5.926273   9.419922   9.337445   8.018153
    20  C    5.265256   5.070149   8.990968   8.696963   7.299119
    21  N    4.185696   3.898829   7.781220   7.486942   6.126545
    22  H    5.460152   5.644658   7.593335   7.396093   7.568021
    23  H    4.546964   4.530853   5.924918   5.760102   5.879263
    24  H    4.261924   4.755871   7.310516   7.302724   7.269767
    25  H    4.367847   4.134352   7.519709   6.867721   6.666442
    26  H    4.067152   4.369409   8.646870   8.193529   7.907529
    27  H    3.232297   2.190388   6.290403   5.394794   4.663800
    28  H    2.124138   3.200441   8.359373   8.181925   7.608829
    29  H    1.079140   2.169365   8.059640   7.838287   6.876644
    30  H    6.717186   6.179380   1.096360   2.199962   2.825347
    31  H    8.308909   7.667127   1.095348   2.183447   3.486074
    32  H    8.001967   7.318732   1.097044   2.207924   2.842649
    33  H    6.909621   6.019581   2.175968   1.095911   2.123532
    34  H    8.154555   7.173446   2.182365   1.098358   2.142504
    35  H    4.235230   3.222851   3.848064   3.054284   2.213634
    36  H    7.946124   6.904651   3.521298   2.850482   2.151599
    37  H    6.873804   5.810333   5.387683   4.671047   3.290852
    38  H    6.210850   6.474631   7.332609   7.929564   7.112438
    39  H    5.348097   5.955610   8.162255   8.667152   7.844145
    40  H    7.091829   7.614853   8.946190   9.614052   8.837842
    41  H    6.592974   7.106210  10.042732  10.361140   9.296804
    42  H    7.298183   7.537435   9.385874   9.756605   8.692451
    43  H    3.840928   3.893334   6.606868   6.707217   5.617647
    44  H    6.798154   6.882977  10.347237  10.286971   8.961417
    45  H    5.829028   5.523882   9.677101   9.244946   7.793728
    46  O    5.038525   3.959179   8.378091   7.355004   5.971824
    47  H    5.196209   4.257725   9.260404   8.237974   6.884972
    48  H    5.885645   4.720820   8.422115   7.288192   5.922047
    49  Ca   3.451367   2.434202   6.677578   5.985037   4.603503
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204589   0.000000
    13  C    2.203430   1.367403   0.000000
    14  N    1.413855   2.227237   1.349579   0.000000
    15  C    7.314966   7.913243   7.300336   6.893685   0.000000
    16  C    7.630099   8.141566   7.309432   6.939729   1.542995
    17  C    6.609588   7.210703   6.229767   5.778082   2.542703
    18  C    5.295481   6.109614   5.137228   4.523124   3.068448
    19  N    7.128682   7.633113   6.489276   6.091066   3.873515
    20  C    6.321787   6.918400   5.675072   5.190606   4.777200
    21  N    5.087720   5.908939   4.735789   4.073633   4.451725
    22  H    6.846370   8.885861   9.018380   7.880011  10.148950
    23  H    5.185441   7.190010   7.357440   6.268900   8.816681
    24  H    6.420505   8.489640   8.478758   7.301042   8.546740
    25  H    5.711115   7.842060   7.739244   6.515781   9.974601
    26  H    6.839156   9.035687   8.798849   7.500749   9.742235
    27  H    3.456734   5.560518   5.179600   3.910446   8.446658
    28  H    6.409108   8.520427   8.054603   6.753823   7.219273
    29  H    5.585673   7.413693   6.632648   5.413267   5.422496
    30  H    3.404021   3.788950   4.647788   4.502327   7.484714
    31  H    4.484026   4.338044   5.514674   5.629599   9.147662
    32  H    3.923281   3.218691   4.343940   4.722590   8.018569
    33  H    2.821184   3.395677   4.357154   4.144730   9.253560
    34  H    3.421987   2.752482   4.036344   4.380893   9.700772
    35  H    1.078996   3.260065   3.231438   2.189802   7.370639
    36  H    3.187072   1.014551   2.124176   3.200409   8.476217
    37  H    3.256066   2.159355   1.079004   2.170971   7.403275
    38  H    6.619769   7.040405   6.533646   6.248246   1.097004
    39  H    7.098821   7.991713   7.393885   6.801718   1.097246
    40  H    8.284640   8.804979   8.264111   7.915658   1.094515
    41  H    8.491234   9.136519   8.260261   7.802314   2.172171
    42  H    8.096225   8.324527   7.506706   7.327376   2.171103
    43  H    4.715446   5.685009   4.896422   4.201573   2.926870
    44  H    8.106398   8.504847   7.348888   7.029782   4.331526
    45  H    6.808260   7.332330   6.015460   5.581090   5.828592
    46  O    4.870017   5.824123   4.650825   3.885822   8.413443
    47  H    5.735341   6.792247   5.625296   4.816343   8.866780
    48  H    4.977329   5.657771   4.534712   3.982306   9.106582
    49  Ca   3.358300   4.640634   3.518241   2.434317   6.276382
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505755   0.000000
    18  C    2.645483   1.385570   0.000000
    19  N    2.558014   1.402999   2.205415   0.000000
    20  C    3.698818   2.260086   2.204406   1.366815   0.000000
    21  N    3.782077   2.297350   1.415209   2.226886   1.349234
    22  H   10.928732  10.293083   9.098387  11.093714  10.516737
    23  H    9.607693   8.948078   7.706100   9.789982   9.219731
    24  H    9.362979   8.837682   7.734276   9.716987   9.283906
    25  H   10.433504   9.498369   8.214054  10.028408   9.203302
    26  H   10.211708   9.394266   8.238464   9.954634   9.261887
    27  H    8.651041   7.500215   6.147339   7.856132   6.872110
    28  H    7.665920   7.000238   6.023140   7.661551   7.218230
    29  H    5.505487   4.619513   3.671282   5.138044   4.677032
    30  H    8.379941   7.913559   6.814666   8.878354   8.517109
    31  H   10.036166   9.569485   8.481448  10.480042  10.068601
    32  H    8.790030   8.333824   7.346406   9.195729   8.850786
    33  H    9.886374   9.087057   7.811485   9.782868   9.084799
    34  H   10.246445   9.463120   8.284722  10.078931   9.402802
    35  H    7.766671   6.764635   5.400001   7.346303   6.542317
    36  H    8.713245   7.860249   6.853065   8.270463   7.618866
    37  H    7.224488   6.120822   5.189163   6.201768   5.391983
    38  H    2.196025   2.829064   3.040105   4.170186   4.902755
    39  H    2.196496   2.828806   3.038337   4.174038   4.907350
    40  H    2.174296   3.478975   4.149282   4.709162   5.738864
    41  H    1.099730   2.138000   3.332842   2.850246   4.073473
    42  H    1.099690   2.136693   3.331498   2.844041   4.066319
    43  H    3.065529   2.213248   1.078987   3.260798   3.232617
    44  H    2.842323   2.153263   3.188106   1.014686   2.123379
    45  H    4.668479   3.291831   3.257205   2.158651   1.079116
    46  O    7.856047   6.364204   5.358437   5.923040   4.570954
    47  H    8.232446   6.738756   5.818669   6.191081   4.841201
    48  H    8.551246   7.063530   6.066669   6.594838   5.244307
    49  Ca   5.993557   4.603505   3.355522   4.642411   3.520372
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.266631   0.000000
    23  H    7.915130   1.773621   0.000000
    24  H    8.065652   1.768733   1.776926   0.000000
    25  H    8.011815   2.501647   2.540076   3.102071   0.000000
    26  H    8.154575   2.502438   3.098735   2.555582   1.756482
    27  H    5.684081   4.821483   3.771993   4.642570   2.814642
    28  H    6.195616   4.210904   3.899956   2.857417   3.852009
    29  H    3.738558   6.329582   5.439503   4.967101   5.406389
    30  H    7.268140   6.880044   5.181551   6.426440   6.963564
    31  H    8.846061   7.722271   6.167235   7.603778   7.886956
    32  H    7.727216   8.580527   6.877762   8.170301   8.453815
    33  H    7.821294   6.516133   4.970388   6.616126   6.018502
    34  H    8.252511   8.270835   6.701466   8.304446   7.670995
    35  H    5.242207   5.791329   4.156480   5.388463   4.668088
    36  H    6.693295   9.717508   8.018115   9.363393   8.753123
    37  H    4.673699  10.015840   8.368622   9.417119   8.655463
    38  H    4.409601   9.947521   8.495729   8.432067   9.775276
    39  H    4.411510   9.256825   8.018946   7.608936   9.164569
    40  H    5.515453  10.855252   9.568987   9.213438  10.856112
    41  H    4.334990  11.299801  10.099143   9.678596  10.827802
    42  H    4.330329  11.861301  10.473031  10.326487  11.338965
    43  H    2.191864   8.273213   6.829344   6.893304   7.585027
    44  H    3.199983  12.051441  10.776029  10.646793  10.986219
    45  H    2.170712  11.110446   9.862204   9.967306   9.604294
    46  O    4.074291   9.077069   7.963328   8.559003   6.968119
    47  H    4.501368   9.323945   8.356829   8.815293   7.133973
    48  H    4.790733   9.573647   8.433028   9.181610   7.411781
    49  Ca   2.432298   7.823528   6.471907   6.998050   6.193326
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884910   0.000000
    28  H    2.800393   4.217268   0.000000
    29  H    4.931088   4.248015   2.557299   0.000000
    30  H    7.929175   5.862723   7.463954   7.238255   0.000000
    31  H    9.048622   6.976138   8.972789   8.910297   1.774317
    32  H    9.528707   7.006773   9.011779   8.450747   1.776342
    33  H    7.423867   4.866492   7.723210   7.691098   2.534598
    34  H    9.092318   6.178415   9.215201   8.835054   3.097824
    35  H    5.779485   2.595628   5.488200   4.990534   3.503100
    36  H    9.987317   6.535809   9.498661   8.384337   4.142313
    37  H    9.659556   5.997800   8.777939   7.121904   5.583203
    38  H    9.723910   8.146335   7.379090   5.641482   6.599928
    39  H    8.814902   7.847706   6.234842   4.603888   7.287899
    40  H   10.551325   9.456561   7.985682   6.342621   8.148666
    41  H   10.441232   9.179781   7.783809   5.658927   9.301132
    42  H   11.206041   9.429210   8.712679   6.517578   8.775660
    43  H    7.641785   5.677076   5.468793   3.394306   5.892190
    44  H   10.857459   8.826950   8.511888   5.993902   9.820418
    45  H    9.704518   7.192417   7.815987   5.304179   9.275244
    46  O    7.624030   4.345826   6.971248   5.330303   8.193673
    47  H    7.648073   4.717408   7.027857   5.437566   9.030775
    48  H    8.234224   4.761820   7.787445   6.239997   8.364447
    49  Ca   6.728886   3.549898   5.532619   3.675505   6.294184
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770574   0.000000
    33  H    2.499887   3.098373   0.000000
    34  H    2.500080   2.556215   1.755994   0.000000
    35  H    4.687971   4.452373   2.869028   3.959935   0.000000
    36  H    4.358782   3.129249   3.817211   2.698929   4.216782
    37  H    6.408473   5.090457   5.388194   4.883866   4.248327
    38  H    8.211367   7.011834   8.446338   8.783910   6.772216
    39  H    9.010635   8.055148   8.987646   9.627603   6.996192
    40  H    9.763894   8.647952  10.076697  10.496248   8.338262
    41  H   10.991335   9.807957  10.778005  11.227269   8.543737
    42  H   10.350970   8.978492  10.332718  10.518315   8.359637
    43  H    7.603242   6.566300   7.039971   7.617797   4.732655
    44  H   11.407319  10.072666  10.762684  11.001538   8.350830
    45  H   10.762114   9.544559   9.619188   9.882621   7.060830
    46  O    9.345333   8.599179   7.404897   7.843192   4.973912
    47  H   10.213698   9.518740   8.221639   8.745623   5.729048
    48  H    9.366204   8.615733   7.370484   7.646214   5.211248
    49  Ca   7.694884   6.872213   6.118696   6.707367   3.403093
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553871   0.000000
    38  H    7.542696   6.659476   0.000000
    39  H    8.647564   7.624890   1.783567   0.000000
    40  H    9.309121   8.353244   1.768195   1.768022   0.000000
    41  H    9.745671   8.177103   3.093301   2.536952   2.490544
    42  H    8.789618   7.294097   2.533459   3.093014   2.491230
    43  H    6.454960   5.151820   2.702407   2.703631   4.009258
    44  H    9.091514   6.970543   4.736219   4.740826   4.999913
    45  H    8.012085   5.620756   5.960495   5.966092   6.762311
    46  O    6.646285   4.655509   8.216966   8.209873   9.502131
    47  H    7.621985   5.617764   8.776430   8.611156   9.944857
    48  H    6.394432   4.458860   8.829414   8.965919  10.193233
    49  Ca   5.576856   3.806042   6.003474   6.024820   7.370089
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760722   0.000000
    43  H    3.814109   3.809888   0.000000
    44  H    2.889731   2.883142   4.217713   0.000000
    45  H    4.948195   4.940168   4.249802   2.552423   0.000000
    46  O    8.342821   8.346651   5.663841   6.655099   4.249769
    47  H    8.606054   8.766463   6.193832   6.852249   4.396550
    48  H    9.098277   8.962442   6.353595   7.297034   4.861766
    49  Ca   6.602346   6.579670   3.398961   5.579468   3.810181
                   46         47         48         49
    46  O    0.000000
    47  H    0.978843   0.000000
    48  H    0.979124   1.591673   0.000000
    49  Ca   2.400415   3.082597   3.066365   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.328286   -3.305322   -1.759370
      2          6           0        3.878174   -3.629128   -0.308256
      3          6           0        2.520034   -3.074025    0.018644
      4          6           0        2.119302   -1.983317    0.774446
      5          7           0        1.328365   -3.603246   -0.496194
      6          6           0        0.273917   -2.849769   -0.061188
      7          7           0        0.715035   -1.840366    0.718935
      8          6           0        3.252005    3.558395   -2.580666
      9          6           0        3.594162    3.419859   -1.072445
     10          6           0        2.404603    3.050328   -0.229090
     11          6           0        1.915485    1.823301    0.188709
     12          7           0        1.488894    3.984538    0.274068
     13          6           0        0.504085    3.329304    0.960079
     14          7           0        0.726100    1.998391    0.932816
     15          6           0       -4.058434   -0.192704   -3.520299
     16          6           0       -5.009618   -0.186904   -2.305371
     17          6           0       -4.281672   -0.150992   -0.987758
     18          6           0       -2.934243   -0.123923   -0.666032
     19          7           0       -4.939917   -0.130589    0.251073
     20          6           0       -4.013869   -0.092272    1.255637
     21          7           0       -2.767535   -0.087604    0.738854
     22          1           0        5.326517   -3.717934   -1.940225
     23          1           0        4.372280   -2.222937   -1.928106
     24          1           0        3.650354   -3.740863   -2.504467
     25          1           0        4.602201   -3.211941    0.400197
     26          1           0        3.885991   -4.716841   -0.154373
     27          1           0        2.746399   -1.323094    1.354381
     28          1           0        1.263003   -4.422926   -1.090190
     29          1           0       -0.754642   -3.057068   -0.313456
     30          1           0        2.857574    2.618418   -2.984241
     31          1           0        4.153980    3.819150   -3.144790
     32          1           0        2.508331    4.345271   -2.757531
     33          1           0        4.363038    2.649330   -0.945415
     34          1           0        4.033668    4.357507   -0.706329
     35          1           0        2.336235    0.849013   -0.006135
     36          1           0        1.554250    4.989625    0.152235
     37          1           0       -0.319767    3.830958    1.443671
     38          1           0       -3.435285    0.709750   -3.546343
     39          1           0       -3.403789   -1.073242   -3.513806
     40          1           0       -4.639192   -0.220205   -4.447622
     41          1           0       -5.653253   -1.077908   -2.340768
     42          1           0       -5.679923    0.682336   -2.371923
     43          1           0       -2.098226   -0.116732   -1.348116
     44          1           0       -5.946595   -0.142832    0.377711
     45          1           0       -4.272481   -0.071647    2.303104
     46          8           0       -0.400709   -0.022686    4.054540
     47          1           0       -0.609561   -0.789137    4.626439
     48          1           0       -0.067392    0.707311    4.615510
     49         20           0       -0.518897    0.036163    1.657758
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1805057      0.1332682      0.1080667
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.3967962970 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12402 LenP2D=   47857.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.002227    0.000116   -0.003537 Ang=  -0.48 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11930243     A.U. after   10 cycles
            NFock= 10  Conv=0.26D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12402 LenP2D=   47857.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019107    0.000055683    0.000068480
      3        6           0.000079032   -0.000185356    0.000001180
      4        6          -0.000044291    0.000162387    0.000009465
      5        7          -0.000155603    0.000083457    0.000042388
      6        6           0.000024044    0.000070741   -0.000141196
      7        7          -0.000075965   -0.000362176    0.000295103
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000057973   -0.000005068   -0.000084222
     10        6           0.000061346    0.000234592   -0.000069565
     11        6          -0.000170526   -0.000264726   -0.000199653
     12        7          -0.000122603   -0.000134697    0.000214477
     13        6          -0.000062575   -0.000123156   -0.000108286
     14        7           0.000141264    0.000560651    0.000489243
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000137061    0.000016501    0.000022859
     17        6           0.000439138    0.000049443   -0.000423605
     18        6          -0.000397121   -0.000053180   -0.000025562
     19        7           0.000012865   -0.000053333    0.000342700
     20        6          -0.000213606   -0.000354468    0.000007832
     21        7           0.000585032    0.000506056   -0.000053379
     22        1          -0.000003374   -0.000007481   -0.000016785
     23        1           0.000002742    0.000000430    0.000009796
     24        1          -0.000007931    0.000002146   -0.000005689
     25        1           0.000013951    0.000018658    0.000001719
     26        1           0.000008438   -0.000009987    0.000008089
     27        1           0.000005930   -0.000046684   -0.000028921
     28        1           0.000019590    0.000007889   -0.000010442
     29        1          -0.000005935   -0.000014290    0.000023136
     30        1          -0.000011482   -0.000004441   -0.000005526
     31        1          -0.000002419    0.000002423   -0.000000527
     32        1          -0.000016807    0.000002565   -0.000012448
     33        1           0.000020193    0.000005939    0.000016331
     34        1          -0.000002536    0.000001918    0.000039201
     35        1           0.000004057    0.000055375    0.000023642
     36        1          -0.000014559   -0.000016765   -0.000059313
     37        1           0.000014175    0.000002428    0.000014658
     38        1           0.000012142    0.000002446   -0.000003998
     39        1           0.000010414   -0.000002314   -0.000008148
     40        1           0.000012430    0.000001106   -0.000011875
     41        1           0.000007913    0.000000145    0.000011241
     42        1           0.000024032   -0.000010186    0.000023328
     43        1           0.000027794    0.000011741    0.000006283
     44        1          -0.000002279    0.000030699   -0.000028724
     45        1           0.000036422    0.000039121    0.000015764
     46        8           0.000307006    0.000464428    0.000657244
     47        1          -0.000146316   -0.000040885    0.000076943
     48        1           0.000142535   -0.000199183   -0.000001607
     49       20          -0.000365043   -0.000493160   -0.001226463
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001226463 RMS     0.000192391

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000813157 RMS     0.000084532
 Search for a local minimum.
 Step number  35 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
 DE= -2.55D-05 DEPred=-1.44D-05 R= 1.77D+00
 TightC=F SS=  1.41D+00  RLast= 1.36D-01 DXNew= 3.6199D+00 4.0694D-01
 Trust test= 1.77D+00 RLast= 1.36D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00039   0.00135   0.00226   0.00230   0.00231
     Eigenvalues ---    0.00248   0.00396   0.00448   0.00786   0.01226
     Eigenvalues ---    0.01428   0.01477   0.01587   0.01815   0.01848
     Eigenvalues ---    0.01857   0.01896   0.01919   0.01995   0.02137
     Eigenvalues ---    0.02239   0.02277   0.02305   0.02624   0.02816
     Eigenvalues ---    0.02944   0.03179   0.03548   0.04005   0.04009
     Eigenvalues ---    0.04111   0.04199   0.04545   0.04748   0.05321
     Eigenvalues ---    0.05326   0.05332   0.05345   0.05354   0.05397
     Eigenvalues ---    0.05545   0.05548   0.05563   0.06190   0.08211
     Eigenvalues ---    0.08873   0.09281   0.09376   0.09476   0.09479
     Eigenvalues ---    0.09937   0.10568   0.11634   0.12366   0.12899
     Eigenvalues ---    0.12928   0.12972   0.14539   0.15420   0.15982
     Eigenvalues ---    0.15990   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16004   0.16006   0.16007
     Eigenvalues ---    0.16010   0.16019   0.16026   0.16049   0.16111
     Eigenvalues ---    0.16262   0.16577   0.17819   0.19226   0.20565
     Eigenvalues ---    0.21236   0.22081   0.22767   0.23160   0.23391
     Eigenvalues ---    0.23447   0.23938   0.24099   0.24670   0.24870
     Eigenvalues ---    0.25462   0.27432   0.27484   0.28053   0.31941
     Eigenvalues ---    0.32019   0.32440   0.33711   0.33719   0.33781
     Eigenvalues ---    0.33794   0.33874   0.33909   0.34021   0.34025
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34212   0.34237
     Eigenvalues ---    0.34320   0.34546   0.35724   0.36136   0.36245
     Eigenvalues ---    0.36324   0.36360   0.36408   0.39249   0.39322
     Eigenvalues ---    0.40355   0.42634   0.42891   0.43025   0.45336
     Eigenvalues ---    0.45442   0.45573   0.45579   0.45638   0.47243
     Eigenvalues ---    0.49078   0.49641   0.49730   0.52743   0.53054
     Eigenvalues ---    0.54338   0.54818   0.572721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-4.95830457D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.91046   -0.48869   -1.05528    0.66573   -0.03222
 Iteration  1 RMS(Cart)=  0.01537545 RMS(Int)=  0.00019956
 Iteration  2 RMS(Cart)=  0.00021976 RMS(Int)=  0.00000891
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000891
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00003   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00006   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00005   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00004   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93558  -0.00003   0.00015  -0.00016  -0.00001   2.93558
    R2        2.06959   0.00000  -0.00004   0.00002  -0.00002   2.06957
    R3        2.07178   0.00000   0.00001  -0.00002  -0.00001   2.07177
    R4        2.07393  -0.00001  -0.00001  -0.00001  -0.00002   2.07392
    R5        2.84060   0.00002  -0.00010   0.00007  -0.00003   2.84057
    R6        2.07023  -0.00001   0.00000   0.00002   0.00002   2.07025
    R7        2.07600   0.00001   0.00000   0.00000   0.00000   2.07600
    R8        2.61948   0.00008   0.00002   0.00004   0.00005   2.61954
    R9        2.64913  -0.00011  -0.00032  -0.00002  -0.00034   2.64879
   R10        2.66945   0.00005   0.00043   0.00016   0.00059   2.67005
   R11        2.04009  -0.00002   0.00007  -0.00002   0.00006   2.04015
   R12        2.58335   0.00006   0.00004   0.00000   0.00005   2.58339
   R13        1.91691  -0.00001   0.00002  -0.00002   0.00000   1.91691
   R14        2.55083  -0.00010  -0.00020  -0.00011  -0.00031   2.55052
   R15        2.03928   0.00000  -0.00004   0.00002  -0.00002   2.03926
   R16        4.59998   0.00039  -0.00032   0.00143   0.00111   4.60108
   R17        2.93425   0.00007  -0.00012   0.00018   0.00006   2.93431
   R18        2.07182   0.00000   0.00002  -0.00002   0.00000   2.07182
   R19        2.06991   0.00000  -0.00001   0.00001   0.00001   2.06991
   R20        2.07311  -0.00001   0.00001  -0.00002   0.00000   2.07311
   R21        2.84267   0.00004  -0.00011   0.00014   0.00003   2.84270
   R22        2.07097  -0.00002   0.00000  -0.00001   0.00000   2.07097
   R23        2.07560  -0.00001   0.00007  -0.00006   0.00001   2.07560
   R24        2.61806   0.00016   0.00009   0.00012   0.00021   2.61828
   R25        2.64861  -0.00020  -0.00052  -0.00007  -0.00059   2.64802
   R26        2.67180   0.00007  -0.00013   0.00009  -0.00005   2.67175
   R27        2.03901  -0.00004   0.00002  -0.00005  -0.00003   2.03897
   R28        2.58402   0.00004   0.00022   0.00001   0.00024   2.58426
   R29        1.91722  -0.00002   0.00002  -0.00003  -0.00001   1.91721
   R30        2.55033  -0.00014   0.00001  -0.00016  -0.00014   2.55019
   R31        2.03902   0.00000  -0.00001   0.00000  -0.00001   2.03901
   R32        4.60019   0.00048   0.00112   0.00142   0.00254   4.60273
   R33        2.91584   0.00002   0.00015   0.00000   0.00014   2.91598
   R34        2.07304   0.00000   0.00003   0.00000   0.00003   2.07306
   R35        2.07349  -0.00001  -0.00003  -0.00001  -0.00003   2.07346
   R36        2.06833   0.00000  -0.00002   0.00001  -0.00001   2.06832
   R37        2.84547  -0.00002  -0.00002  -0.00001  -0.00003   2.84544
   R38        2.07819   0.00000  -0.00003   0.00000  -0.00004   2.07815
   R39        2.07811   0.00000  -0.00002   0.00002   0.00000   2.07811
   R40        2.61835   0.00023  -0.00039   0.00032  -0.00007   2.61828
   R41        2.65128  -0.00027   0.00065  -0.00044   0.00021   2.65149
   R42        2.67436  -0.00016   0.00052  -0.00036   0.00017   2.67452
   R43        2.03899  -0.00001   0.00003  -0.00001   0.00002   2.03901
   R44        2.58291   0.00013  -0.00033   0.00028  -0.00005   2.58285
   R45        1.91748   0.00001  -0.00003   0.00002  -0.00001   1.91747
   R46        2.54968  -0.00007  -0.00009  -0.00005  -0.00013   2.54955
   R47        2.03923  -0.00002   0.00001  -0.00003  -0.00002   2.03922
   R48        4.59638   0.00036   0.00314   0.00024   0.00339   4.59977
   R49        1.84975  -0.00001   0.00013   0.00002   0.00015   1.84989
   R50        1.85028  -0.00020  -0.00013   0.00015   0.00002   1.85030
   R51        4.53613  -0.00081  -0.00385  -0.00257  -0.00642   4.52970
    A1        1.91753  -0.00003  -0.00018  -0.00004  -0.00021   1.91732
    A2        1.94034   0.00002   0.00016  -0.00001   0.00015   1.94049
    A3        1.95249   0.00000   0.00009  -0.00004   0.00005   1.95254
    A4        1.88595   0.00001   0.00006   0.00002   0.00008   1.88604
    A5        1.87696   0.00001  -0.00017   0.00008  -0.00009   1.87687
    A6        1.88820  -0.00001   0.00004  -0.00002   0.00002   1.88822
    A7        1.96922   0.00009   0.00008   0.00013   0.00022   1.96944
    A8        1.91050  -0.00001  -0.00001   0.00005   0.00003   1.91053
    A9        1.91258  -0.00004   0.00001  -0.00020  -0.00019   1.91239
   A10        1.89216  -0.00004  -0.00043   0.00018  -0.00025   1.89191
   A11        1.91942  -0.00002   0.00030  -0.00017   0.00013   1.91954
   A12        1.85643   0.00002   0.00006   0.00000   0.00006   1.85648
   A13        2.30547   0.00000  -0.00082   0.00023  -0.00059   2.30488
   A14        2.15168   0.00001   0.00077  -0.00015   0.00063   2.15231
   A15        1.82507  -0.00002   0.00007  -0.00011  -0.00004   1.82503
   A16        1.92366  -0.00002  -0.00007  -0.00006  -0.00012   1.92353
   A17        2.22205   0.00001  -0.00017  -0.00005  -0.00022   2.22182
   A18        2.13728   0.00001   0.00022   0.00011   0.00033   2.13760
   A19        1.90789   0.00004   0.00003   0.00021   0.00024   1.90813
   A20        2.18325   0.00000   0.00025  -0.00006   0.00019   2.18344
   A21        2.19199  -0.00004  -0.00026  -0.00016  -0.00042   2.19157
   A22        1.92197   0.00000   0.00014  -0.00017  -0.00003   1.92194
   A23        2.15906  -0.00003  -0.00014  -0.00001  -0.00015   2.15891
   A24        2.20214   0.00003  -0.00001   0.00020   0.00019   2.20232
   A25        1.84616   0.00001  -0.00016   0.00012  -0.00004   1.84612
   A26        2.17338  -0.00002  -0.00740  -0.00061  -0.00803   2.16536
   A27        2.25715   0.00001   0.00738   0.00045   0.00784   2.26499
   A28        1.93942  -0.00001   0.00025  -0.00017   0.00008   1.93950
   A29        1.91775   0.00000  -0.00003   0.00006   0.00003   1.91778
   A30        1.94977  -0.00002  -0.00008  -0.00008  -0.00016   1.94962
   A31        1.88680   0.00000  -0.00005   0.00003  -0.00002   1.88678
   A32        1.88781   0.00002  -0.00006   0.00009   0.00003   1.88784
   A33        1.88014   0.00001  -0.00004   0.00008   0.00004   1.88018
   A34        1.97385  -0.00001   0.00011  -0.00019  -0.00008   1.97377
   A35        1.90701   0.00001   0.00018   0.00000   0.00018   1.90719
   A36        1.91323  -0.00004  -0.00015  -0.00021  -0.00036   1.91288
   A37        1.89347   0.00001  -0.00033   0.00039   0.00006   1.89352
   A38        1.91693   0.00004   0.00033  -0.00002   0.00032   1.91725
   A39        1.85547   0.00000  -0.00016   0.00005  -0.00011   1.85536
   A40        2.29939   0.00006  -0.00139   0.00054  -0.00085   2.29855
   A41        2.15817  -0.00004   0.00123  -0.00037   0.00087   2.15904
   A42        1.82494  -0.00003   0.00017  -0.00017  -0.00001   1.82493
   A43        1.92413  -0.00005  -0.00007  -0.00002  -0.00009   1.92405
   A44        2.22383  -0.00002  -0.00003  -0.00018  -0.00021   2.22362
   A45        2.13518   0.00007   0.00010   0.00019   0.00029   2.13547
   A46        1.90842   0.00007  -0.00005   0.00024   0.00019   1.90861
   A47        2.18355   0.00000   0.00030  -0.00012   0.00018   2.18373
   A48        2.19119  -0.00006  -0.00023  -0.00013  -0.00036   2.19083
   A49        1.92191   0.00001  -0.00002  -0.00016  -0.00018   1.92172
   A50        2.15551  -0.00001  -0.00009   0.00010   0.00002   2.15553
   A51        2.20577   0.00000   0.00010   0.00006   0.00017   2.20593
   A52        1.84538   0.00000  -0.00003   0.00012   0.00009   1.84547
   A53        2.07962   0.00000   0.00135   0.00044   0.00178   2.08140
   A54        2.35289   0.00000  -0.00106  -0.00051  -0.00156   2.35133
   A55        1.94526   0.00000  -0.00005  -0.00001  -0.00006   1.94520
   A56        1.94566  -0.00001  -0.00015   0.00005  -0.00011   1.94555
   A57        1.91783  -0.00002   0.00011  -0.00009   0.00002   1.91784
   A58        1.89801   0.00001   0.00002   0.00004   0.00006   1.89807
   A59        1.87755   0.00001  -0.00014   0.00003  -0.00011   1.87744
   A60        1.87698   0.00001   0.00023  -0.00002   0.00022   1.87720
   A61        1.97259   0.00001  -0.00006   0.00002  -0.00003   1.97256
   A62        1.90964  -0.00002   0.00004  -0.00011  -0.00007   1.90957
   A63        1.90824  -0.00001  -0.00013   0.00004  -0.00010   1.90813
   A64        1.90756   0.00000  -0.00007   0.00001  -0.00007   1.90749
   A65        1.90581   0.00002   0.00006   0.00017   0.00023   1.90604
   A66        1.85639   0.00000   0.00018  -0.00013   0.00005   1.85644
   A67        2.31012  -0.00019   0.00077  -0.00069   0.00010   2.31021
   A68        2.14861   0.00017  -0.00061   0.00054  -0.00007   2.14853
   A69        1.82445   0.00002  -0.00017   0.00015  -0.00002   1.82443
   A70        1.92363  -0.00004   0.00014  -0.00013   0.00001   1.92364
   A71        2.22287  -0.00001   0.00008  -0.00008   0.00000   2.22287
   A72        2.13660   0.00005  -0.00022   0.00020  -0.00002   2.13658
   A73        1.90869  -0.00001   0.00003  -0.00010  -0.00007   1.90862
   A74        2.18400   0.00003  -0.00051   0.00031  -0.00021   2.18380
   A75        2.19049  -0.00002   0.00048  -0.00021   0.00028   2.19077
   A76        1.92244   0.00000   0.00016  -0.00004   0.00012   1.92256
   A77        2.15505  -0.00004   0.00039  -0.00018   0.00020   2.15525
   A78        2.20569   0.00003  -0.00055   0.00022  -0.00032   2.20537
   A79        1.84556   0.00003  -0.00016   0.00012  -0.00005   1.84552
   A80        2.07744  -0.00014  -0.00382   0.00032  -0.00350   2.07394
   A81        2.35953   0.00011   0.00423  -0.00041   0.00378   2.36331
   A82        1.89830  -0.00007  -0.00065   0.00004  -0.00064   1.89766
   A83        2.20442  -0.00011   0.00185  -0.00285  -0.00104   2.20338
   A84        2.17797   0.00017  -0.00042   0.00275   0.00230   2.18026
   A85        1.82068  -0.00015   0.00288   0.00210   0.00498   1.82566
   A86        1.85845   0.00009   0.00479   0.00164   0.00646   1.86491
   A87        1.91903   0.00009  -0.00323  -0.00314  -0.00638   1.91265
   A88        1.98376   0.00003  -0.00686  -0.00273  -0.00958   1.97418
   A89        1.86704   0.00009   0.00624   0.00234   0.00857   1.87561
   A90        2.00589  -0.00014  -0.00340  -0.00017  -0.00357   2.00231
    D1        3.12690   0.00000  -0.00093   0.00044  -0.00049   3.12641
    D2        1.01831   0.00000  -0.00043   0.00009  -0.00034   1.01798
    D3       -1.01132   0.00000  -0.00050   0.00018  -0.00032  -1.01164
    D4        1.04012   0.00000  -0.00099   0.00044  -0.00055   1.03957
    D5       -1.06847   0.00000  -0.00049   0.00009  -0.00040  -1.06887
    D6       -3.09811   0.00000  -0.00055   0.00018  -0.00038  -3.09848
    D7       -1.07299   0.00000  -0.00121   0.00049  -0.00072  -1.07370
    D8        3.10161  -0.00001  -0.00071   0.00014  -0.00056   3.10105
    D9        1.07197   0.00000  -0.00077   0.00023  -0.00054   1.07143
   D10       -1.82050  -0.00001  -0.00566   0.00052  -0.00514  -1.82564
   D11        1.26635  -0.00003  -0.00510  -0.00019  -0.00528   1.26107
   D12        0.29852   0.00000  -0.00593   0.00079  -0.00514   0.29338
   D13       -2.89782  -0.00001  -0.00536   0.00008  -0.00528  -2.90309
   D14        2.32154  -0.00001  -0.00594   0.00080  -0.00514   2.31640
   D15       -0.87479  -0.00002  -0.00538   0.00010  -0.00528  -0.88007
   D16        3.08818   0.00000   0.00094  -0.00057   0.00037   3.08855
   D17       -0.07491  -0.00002   0.00009  -0.00068  -0.00060  -0.07551
   D18       -0.00614   0.00001   0.00043   0.00004   0.00047  -0.00567
   D19        3.11396  -0.00001  -0.00042  -0.00007  -0.00050   3.11346
   D20       -3.09713  -0.00001  -0.00023  -0.00067  -0.00091  -3.09804
   D21        0.05471   0.00000  -0.00134   0.00033  -0.00101   0.05370
   D22        0.00250  -0.00002   0.00016  -0.00120  -0.00104   0.00147
   D23       -3.12884  -0.00001  -0.00095  -0.00020  -0.00114  -3.12999
   D24        0.00753   0.00000  -0.00086   0.00112   0.00027   0.00779
   D25       -3.02158   0.00000   0.00005   0.00147   0.00150  -3.02007
   D26       -3.11381   0.00002  -0.00006   0.00124   0.00119  -3.11262
   D27        0.14027   0.00003   0.00085   0.00159   0.00242   0.14270
   D28        0.00218   0.00002  -0.00072   0.00199   0.00127   0.00345
   D29       -3.13240   0.00000  -0.00012   0.00031   0.00018  -3.13222
   D30        3.13346   0.00001   0.00040   0.00098   0.00138   3.13484
   D31       -0.00112  -0.00001   0.00100  -0.00070   0.00029  -0.00083
   D32       -0.00583  -0.00001   0.00095  -0.00188  -0.00093  -0.00676
   D33        3.01592  -0.00002  -0.00134  -0.00235  -0.00371   3.01221
   D34        3.12854   0.00001   0.00033  -0.00015   0.00019   3.12873
   D35       -0.13289   0.00000  -0.00196  -0.00062  -0.00259  -0.13549
   D36        0.80152   0.00001  -0.00247  -0.00137  -0.00384   0.79768
   D37        2.90454   0.00001  -0.00662  -0.00267  -0.00929   2.89525
   D38       -1.19521  -0.00005  -0.00967  -0.00375  -0.01342  -1.20864
   D39       -2.19997   0.00002  -0.00049  -0.00088  -0.00137  -2.20134
   D40       -0.09695   0.00002  -0.00464  -0.00219  -0.00681  -0.10377
   D41        2.08648  -0.00004  -0.00769  -0.00327  -0.01095   2.07553
   D42       -1.04581   0.00000  -0.00077  -0.00020  -0.00097  -1.04678
   D43        1.06505   0.00000  -0.00099   0.00017  -0.00083   1.06422
   D44        3.09192  -0.00001  -0.00117   0.00011  -0.00106   3.09086
   D45       -3.13321   0.00000  -0.00084  -0.00017  -0.00101  -3.13423
   D46       -1.02236   0.00000  -0.00106   0.00019  -0.00087  -1.02323
   D47        1.00451  -0.00001  -0.00124   0.00014  -0.00110   1.00341
   D48        1.06429   0.00000  -0.00073  -0.00026  -0.00098   1.06330
   D49       -3.10804   0.00001  -0.00095   0.00011  -0.00084  -3.10888
   D50       -1.08117   0.00000  -0.00112   0.00005  -0.00107  -1.08224
   D51        1.61889   0.00003  -0.00189  -0.00125  -0.00314   1.61574
   D52       -1.47649   0.00003  -0.00236  -0.00128  -0.00365  -1.48014
   D53       -0.49963   0.00003  -0.00196  -0.00139  -0.00335  -0.50299
   D54        2.68817   0.00002  -0.00243  -0.00143  -0.00386   2.68432
   D55       -2.52089   0.00000  -0.00177  -0.00166  -0.00343  -2.52432
   D56        0.66692   0.00000  -0.00223  -0.00170  -0.00393   0.66298
   D57       -3.10243   0.00003  -0.00104   0.00180   0.00076  -3.10167
   D58        0.02922   0.00001  -0.00068   0.00032  -0.00035   0.02887
   D59       -0.00058   0.00003  -0.00061   0.00182   0.00122   0.00064
   D60        3.13108   0.00001  -0.00025   0.00035   0.00010   3.13117
   D61        3.10698  -0.00001   0.00041  -0.00097  -0.00057   3.10642
   D62       -0.04233  -0.00003   0.00312  -0.00203   0.00109  -0.04124
   D63        0.00101  -0.00002   0.00009  -0.00102  -0.00093   0.00008
   D64        3.13488  -0.00003   0.00281  -0.00207   0.00073   3.13561
   D65       -0.00006  -0.00004   0.00090  -0.00196  -0.00106  -0.00112
   D66        3.04710   0.00005   0.00312  -0.00153   0.00161   3.04870
   D67       -3.13231  -0.00002   0.00056  -0.00057  -0.00001  -3.13232
   D68       -0.08515   0.00007   0.00279  -0.00014   0.00266  -0.08249
   D69       -0.00111  -0.00001   0.00048  -0.00018   0.00030  -0.00081
   D70        3.14035  -0.00001  -0.00097   0.00048  -0.00048   3.13987
   D71       -3.13493   0.00001  -0.00226   0.00088  -0.00137  -3.13631
   D72        0.00652   0.00001  -0.00370   0.00154  -0.00215   0.00437
   D73        0.00071   0.00003  -0.00083   0.00128   0.00045   0.00116
   D74       -3.02454  -0.00008  -0.00380   0.00066  -0.00313  -3.02767
   D75       -3.14074   0.00003   0.00067   0.00059   0.00126  -3.13948
   D76        0.11719  -0.00007  -0.00231  -0.00003  -0.00232   0.11487
   D77       -0.04473  -0.00010  -0.00448  -0.00481  -0.00929  -0.05402
   D78       -2.06168  -0.00013  -0.00856  -0.00671  -0.01529  -2.07697
   D79        1.98849  -0.00004  -0.00405  -0.00636  -0.01039   1.97810
   D80        2.96857   0.00001  -0.00130  -0.00415  -0.00545   2.96312
   D81        0.95163  -0.00002  -0.00538  -0.00606  -0.01146   0.94017
   D82       -1.28140   0.00008  -0.00087  -0.00570  -0.00655  -1.28795
   D83       -1.06301  -0.00002  -0.00024  -0.00021  -0.00044  -1.06346
   D84        3.09028  -0.00001  -0.00013  -0.00016  -0.00029   3.08999
   D85        1.06364   0.00001  -0.00030   0.00005  -0.00025   1.06339
   D86        1.06138  -0.00001  -0.00037  -0.00012  -0.00049   1.06089
   D87       -1.06852   0.00000  -0.00026  -0.00007  -0.00033  -1.06885
   D88       -3.09516   0.00002  -0.00042   0.00013  -0.00029  -3.09545
   D89        3.14055  -0.00001  -0.00010  -0.00018  -0.00028   3.14027
   D90        1.01065   0.00000   0.00001  -0.00012  -0.00012   1.01053
   D91       -1.01599   0.00002  -0.00016   0.00008  -0.00008  -1.01607
   D92       -0.00136   0.00000   0.00805  -0.00149   0.00656   0.00520
   D93        3.13373   0.00003   0.00794   0.00001   0.00794  -3.14151
   D94        2.12971  -0.00002   0.00800  -0.00161   0.00640   2.13611
   D95       -1.01839   0.00001   0.00789  -0.00011   0.00778  -1.01061
   D96       -2.12937  -0.00001   0.00822  -0.00167   0.00655  -2.12282
   D97        1.00572   0.00002   0.00811  -0.00017   0.00793   1.01365
   D98        3.13590   0.00000   0.00035  -0.00071  -0.00036   3.13554
   D99        0.00793   0.00001   0.00006   0.00045   0.00053   0.00846
   D100      -0.00007  -0.00003   0.00045  -0.00200  -0.00155  -0.00162
   D101      -3.12803  -0.00001   0.00016  -0.00084  -0.00067  -3.12870
   D102      -3.13598  -0.00002  -0.00036   0.00024  -0.00012  -3.13610
   D103       0.00600  -0.00002  -0.00059  -0.00030  -0.00088   0.00512
   D104       0.00065   0.00001  -0.00044   0.00138   0.00093   0.00159
   D105      -3.14056   0.00000  -0.00067   0.00084   0.00017  -3.14039
   D106      -0.00054   0.00004  -0.00029   0.00190   0.00161   0.00107
   D107      -3.10898  -0.00004  -0.00608   0.00106  -0.00497  -3.11395
   D108       3.12822   0.00003  -0.00002   0.00081   0.00077   3.12900
   D109       0.01978  -0.00005  -0.00581  -0.00003  -0.00580   0.01398
   D110      -0.00104   0.00002   0.00028  -0.00024   0.00005  -0.00099
   D111      -3.14040   0.00000  -0.00001  -0.00034  -0.00034  -3.14075
   D112       3.14017   0.00003   0.00051   0.00031   0.00081   3.14098
   D113       0.00080   0.00000   0.00021   0.00020   0.00042   0.00123
   D114       0.00095  -0.00003   0.00000  -0.00099  -0.00099  -0.00004
   D115       3.10141   0.00005   0.00687   0.00008   0.00698   3.10840
   D116       3.14024  -0.00001   0.00031  -0.00088  -0.00058   3.13966
   D117      -0.04248   0.00007   0.00718   0.00018   0.00739  -0.03510
   D118      -0.96039   0.00004   0.00289   0.00243   0.00532  -0.95507
   D119       1.03417  -0.00008   0.00573   0.00456   0.01026   1.04443
   D120      -3.08971  -0.00005   0.00566   0.00533   0.01102  -3.07869
   D121       2.22649  -0.00006  -0.00479   0.00126  -0.00353   2.22296
   D122      -2.06214  -0.00017  -0.00194   0.00339   0.00142  -2.06073
   D123       0.09717  -0.00014  -0.00202   0.00417   0.00217   0.09934
   D124      -0.89783   0.00003   0.02914   0.02428   0.05340  -0.84443
   D125      -2.86477   0.00012   0.02411   0.02212   0.04622  -2.81855
   D126       1.19837   0.00011   0.03062   0.02395   0.05459   1.25296
   D127       2.15919  -0.00002   0.04158   0.02313   0.06469   2.22388
   D128       0.19225   0.00007   0.03655   0.02097   0.05752   0.24976
   D129      -2.02779   0.00006   0.04306   0.02280   0.06588  -1.96191
         Item               Value     Threshold  Converged?
 Maximum Force            0.000813     0.000450     NO 
 RMS     Force            0.000086     0.000300     YES
 Maximum Displacement     0.090530     0.001800     NO 
 RMS     Displacement     0.015413     0.001200     NO 
 Predicted change in Energy=-1.197488D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.296735   -3.164533    1.613380
      3          6           0       -2.040322   -2.726483    0.914062
      4          6           0       -1.803251   -1.759236   -0.050187
      5          7           0       -0.773596   -3.250313    1.206829
      6          6           0        0.166418   -2.613345    0.445556
      7          7           0       -0.421911   -1.685036   -0.337862
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.725687    3.905504    1.337807
     10          6           0       -1.768179    3.374801    0.306095
     11          6           0       -1.413821    2.081844   -0.043755
     12          7           0       -0.972471    4.190936   -0.508972
     13          6           0       -0.183936    3.406118   -1.304214
     14          7           0       -0.421738    2.102114   -1.050866
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.870791    0.105177    1.044220
     17          6           0        4.857852    0.006035   -0.065455
     18          6           0        3.472934    0.046911   -0.071811
     19          7           0        5.211488   -0.155952   -1.413571
     20          6           0        4.078416   -0.205509   -2.176326
     21          7           0        2.985811   -0.084763   -1.394097
     22          1           0       -4.322124   -2.981434    3.532554
     23          1           0       -3.359396   -1.552609    3.111261
     24          1           0       -2.561508   -3.029509    3.694021
     25          1           0       -4.156386   -2.794929    1.043665
     26          1           0       -3.368159   -4.260751    1.605316
     27          1           0       -2.533916   -1.143489   -0.552701
     28          1           0       -0.589102   -3.992598    1.873128
     29          1           0        1.220380   -2.842432    0.480189
     30          1           0       -1.592705    3.305114    3.125570
     31          1           0       -2.789319    4.583387    3.412440
     32          1           0       -1.262921    4.970520    2.602959
     33          1           0       -3.521048    3.166401    1.486616
     34          1           0       -3.215145    4.813432    0.960319
     35          1           0       -1.799602    1.162289    0.368296
     36          1           0       -0.986272    5.205388   -0.510064
     37          1           0        0.517651    3.801108   -2.022544
     38          1           0        4.631667    1.199678    2.489668
     39          1           0        4.583029   -0.572005    2.689694
     40          1           0        6.005977    0.344493    3.201148
     41          1           0        6.500105   -0.796667    1.043320
     42          1           0        6.543169    0.952416    0.845688
     43          1           0        2.817700    0.172930    0.776140
     44          1           0        6.161349   -0.224799   -1.763715
     45          1           0        4.087324   -0.326516   -3.248590
     46          8           0       -0.087177   -0.368902   -4.044964
     47          1           0       -0.061533   -1.222780   -4.523002
     48          1           0       -0.488794    0.306495   -4.629128
     49         20           0        0.583233    0.004645   -1.774128
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553440   0.000000
     3  C    2.546659   1.503166   0.000000
     4  C    3.614077   2.640607   1.386198   0.000000
     5  N    3.266673   2.557122   1.401679   2.205355   0.000000
     6  C    4.418883   3.696085   2.258760   2.203375   1.367074
     7  N    4.621259   3.776356   2.295905   1.412927   2.227071
     8  C    6.995964   7.556927   7.161353   6.575642   7.712544
     9  C    6.812050   7.098412   6.680759   5.904803   7.418459
    10  C    6.823362   6.841663   6.137536   5.146504   6.759634
    11  C    5.998883   5.815147   4.942664   3.860776   5.514141
    12  N    8.089478   8.000594   7.142550   6.025382   7.639091
    13  C    8.128965   7.834240   6.780539   5.556586   7.138705
    14  N    6.954882   6.565164   5.458581   4.221370   5.819748
    15  C    9.117364   9.229526   8.009904   7.730037   7.069048
    16  C    9.867261   9.749794   8.403627   7.972746   7.445377
    17  C    9.211057   8.908887   7.484044   6.891060   6.628402
    18  C    8.011933   7.679952   6.249773   5.576807   5.526267
    19  N   10.012566   9.518606   8.038300   7.323654   7.229302
    20  C    9.446807   8.804007   7.303749   6.444264   6.652713
    21  N    8.193173   7.615792   6.129298   5.248340   5.560456
    22  H    1.095171   2.183615   3.482545   4.546924   4.251275
    23  H    1.096335   2.201335   2.818799   3.529736   3.632551
    24  H    1.097469   2.210850   2.844580   4.025871   3.071076
    25  H    2.178898   1.095528   2.121134   2.793996   3.417201
    26  H    2.182521   1.098573   2.143586   3.383372   2.812745
    27  H    4.019101   3.059153   2.213797   1.079599   3.260886
    28  H    3.326681   2.843315   2.151487   3.187665   1.014387
    29  H    5.289363   4.668211   3.291484   3.255297   2.161090
    30  H    6.217119   6.859064   6.439821   5.981421   6.879399
    31  H    7.263708   7.970217   7.761257   7.293215   8.384195
    32  H    7.922542   8.443622   7.918370   7.254016   8.352886
    33  H    6.029320   6.336174   6.102987   5.438243   6.985771
    34  H    7.757471   8.005065   7.631034   6.798127   8.428874
    35  H    4.935664   4.744789   3.934254   2.951347   4.607264
    36  H    8.960242   8.938838   8.127345   7.027441   8.630865
    37  H    9.100011   8.734394   7.601074   6.339890   7.862487
    38  H    8.910839   9.092512   7.900172   7.524241   7.117932
    39  H    8.242328   8.364827   7.187727   7.049896   6.169737
    40  H    9.856301  10.068501   8.910925   8.716702   7.928590
    41  H   10.259552  10.095040   8.756700   8.430185   7.678140
    42  H   10.793049  10.694032   9.338913   8.821473   8.445614
    43  H    7.190992   7.016120   5.659151   5.076344   4.980109
    44  H   10.973204  10.464328   8.983113   8.290087   8.128427
    45  H   10.060411   9.285333   7.786883   6.854294   7.213036
    46  O    8.171353   7.080513   5.827941   4.564666   6.029513
    47  H    8.415114   7.203619   5.978160   4.829849   6.119550
    48  H    8.745262   7.674729   6.506393   5.192470   6.840350
    49  Ca   6.804395   6.047565   4.644186   3.431990   4.617558
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349679   0.000000
     8  C    7.517765   6.826647   0.000000
     9  C    7.187196   6.274503   1.552769   0.000000
    10  C    6.294443   5.275326   2.550684   1.504293   0.000000
    11  C    4.978091   3.906376   3.528985   2.637317   1.385533
    12  N    6.964657   5.904189   3.384431   2.562388   1.401272
    13  C    6.278406   5.187515   4.488855   3.700022   2.259182
    14  N    4.982044   3.853684   4.598759   3.777056   2.296514
    15  C    6.159037   6.592138   8.270198   8.808550   7.939846
    16  C    6.347333   6.686786   9.069494   9.403622   8.342009
    17  C    5.397392   5.550660   8.542503   8.642052   7.442507
    18  C    4.275241   4.270860   7.447362   7.436307   6.219882
    19  N    5.911673   5.935523   9.415174   9.330823   8.008696
    20  C    5.289203   5.081524   8.987546   8.691684   7.291344
    21  N    4.210348   3.910125   7.779292   7.483765   6.120429
    22  H    5.460041   5.645566   7.587297   7.402394   7.571947
    23  H    4.545604   4.532417   5.923113   5.773883   5.888998
    24  H    4.262311   4.758315   7.323958   7.326193   7.288525
    25  H    4.367761   4.133616   7.499764   6.857785   6.656809
    26  H    4.068442   4.369282   8.641469   8.195856   7.908828
    27  H    3.232459   2.190889   6.282150   5.394732   4.662491
    28  H    2.123938   3.200199   8.370435   8.199487   7.623935
    29  H    1.079128   2.169307   8.081722   7.863942   6.900418
    30  H    6.730910   6.186091   1.096360   2.200048   2.825789
    31  H    8.326569   7.678706   1.095351   2.183501   3.486085
    32  H    8.013265   7.324763   1.097043   2.207839   2.842040
    33  H    6.934456   6.039024   2.176125   1.095909   2.123584
    34  H    8.176611   7.191489   2.182132   1.098362   2.142751
    35  H    4.257537   3.240980   3.844418   3.053329   2.213609
    36  H    7.960810   6.915642   3.524990   2.851296   2.151405
    37  H    6.881867   5.815385   5.389493   4.671412   3.290792
    38  H    6.217395   6.469556   7.327217   7.923316   7.103321
    39  H    5.358142   5.954356   8.172911   8.677154   7.848353
    40  H    7.102291   7.613233   8.945086   9.612221   8.831851
    41  H    6.616135   7.114153  10.041581  10.359168   9.290272
    42  H    7.316947   7.541172   9.371019   9.740359   8.673961
    43  H    3.860300   3.897194   6.606391   6.706468   5.612771
    44  H    6.820941   6.892363  10.341389  10.279020   8.950902
    45  H    5.852333   5.536345   9.673499   9.239163   7.786041
    46  O    5.026589   3.948020   8.384041   7.362506   5.981035
    47  H    5.164514   4.225986   9.252956   8.230802   6.882628
    48  H    5.891280   4.731346   8.448404   7.318529   5.950441
    49  Ca   3.457543   2.434789   6.678936   5.987469   4.605911
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204424   0.000000
    13  C    2.203424   1.367530   0.000000
    14  N    1.413829   2.227136   1.349504   0.000000
    15  C    7.313651   7.899155   7.282456   6.883284   0.000000
    16  C    7.626039   8.120103   7.284989   6.926259   1.543071
    17  C    6.606310   7.190464   6.206022   5.765297   2.542728
    18  C    5.293592   6.093085   5.116228   4.511195   3.068527
    19  N    7.125928   7.612824   6.466135   6.079775   3.873646
    20  C    6.320167   6.900744   5.654385   5.181040   4.777272
    21  N    5.086686   5.893476   4.716103   4.063451   4.451896
    22  H    6.847262   8.888025   9.017746   7.878020  10.149628
    23  H    5.191208   7.196653   7.359955   6.269780   8.805232
    24  H    6.435378   8.504412   8.488374   7.309318   8.554988
    25  H    5.699742   7.832643   7.729545   6.505051   9.971422
    26  H    6.838669   9.035516   8.796904   7.498184   9.755653
    27  H    3.452016   5.558427   5.175529   3.904280   8.436781
    28  H    6.422885   8.531800   8.062299   6.761899   7.238057
    29  H    5.609102   7.433391   6.648351   5.430398   5.442377
    30  H    3.401912   3.792001   4.649497   4.501221   7.492165
    31  H    4.482744   4.339635   5.515507   5.628789   9.150500
    32  H    3.920754   3.221216   4.344832   4.720782   8.009150
    33  H    2.821117   3.395186   4.356892   4.144543   9.260388
    34  H    3.422646   2.752436   4.036939   4.381693   9.695073
    35  H    1.078979   3.259824   3.231476   2.189932   7.376951
    36  H    3.186968   1.014546   2.124098   3.200230   8.458090
    37  H    3.256080   2.159474   1.078999   2.170988   7.378965
    38  H    6.613953   7.024659   6.515516   6.235918   1.097018
    39  H    7.104707   7.986279   7.382460   6.796351   1.097230
    40  H    8.282583   8.789702   8.245414   7.904706   1.094509
    41  H    8.491042   9.117302   8.237155   7.791050   2.172168
    42  H    8.085815   8.295056   7.476408   7.309490   2.171096
    43  H    4.714017   5.671093   4.877622   4.189709   2.927011
    44  H    8.103214   8.483189   7.325117   7.018527   4.331455
    45  H    6.806891   7.315354   5.996400   5.573138   5.828713
    46  O    4.876045   5.837731   4.666030   3.896469   8.405504
    47  H    5.728253   6.800777   5.639351   4.820830   8.868003
    48  H    5.003318   5.683178   4.555837   4.004086   9.087064
    49  Ca   3.361127   4.641753   3.518435   2.435662   6.273507
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505740   0.000000
    18  C    2.645493   1.385535   0.000000
    19  N    2.558047   1.403110   2.205458   0.000000
    20  C    3.698791   2.260100   2.204384   1.366786   0.000000
    21  N    3.782138   2.297405   1.415297   2.226900   1.349165
    22  H   10.936840  10.302552   9.106330  11.105731  10.529298
    23  H    9.602982   8.946735   7.705268   9.792080   9.224658
    24  H    9.378239   8.854100   7.749861   9.734696   9.301857
    25  H   10.438146   9.504316   8.217473  10.037892   9.213327
    26  H   10.233981   9.416167   8.256468   9.978648   9.284249
    27  H    8.645717   7.496469   6.142520   7.855419   6.873056
    28  H    7.694743   7.029686   6.049840   7.692145   7.247472
    29  H    5.534695   4.652171   3.704998   5.170343   4.709438
    30  H    8.383041   7.916833   6.819079   8.881432   8.520340
    31  H   10.032963   9.566981   8.481477  10.476862  10.066461
    32  H    8.774455   8.320481   7.336528   9.183202   8.840969
    33  H    9.888045   9.088607   7.815094   9.782960   9.085085
    34  H   10.233715   9.451801   8.277404  10.066692   9.392782
    35  H    7.772341   6.771023   5.407162   7.353108   6.549585
    36  H    8.686038   7.834841   6.832750   8.244545   7.596401
    37  H    7.191735   6.088523   5.160722   6.169383   5.362432
    38  H    2.196060   2.829239   3.038537   4.172434   4.904298
    39  H    2.196472   2.828516   3.039947   4.171911   4.905824
    40  H    2.174370   3.479000   4.149352   4.709277   5.738922
    41  H    1.099709   2.137922   3.334502   2.847343   4.071875
    42  H    1.099691   2.136846   3.329877   2.847122   4.067969
    43  H    3.065586   2.213223   1.078997   3.260862   3.232596
    44  H    2.842148   2.153248   3.188093   1.014680   2.123495
    45  H    4.668546   3.291907   3.257122   2.158733   1.079106
    46  O    7.849963   6.358489   5.351003   5.919918   4.568442
    47  H    8.243173   6.751301   5.823889   6.213810   4.866303
    48  H    8.524771   7.035908   6.044155   6.561012   5.209394
    49  Ca   5.992617   4.603469   3.354108   4.645056   3.524519
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.277311   0.000000
    23  H    7.919248   1.773661   0.000000
    24  H    8.082897   1.768657   1.776927   0.000000
    25  H    8.018645   2.501363   2.540375   3.102103   0.000000
    26  H    8.173634   2.502188   3.098707   2.555256   1.756527
    27  H    5.682978   4.823384   3.778017   4.646770   2.812125
    28  H    6.223017   4.208515   3.893720   2.851943   3.853302
    29  H    3.772855   6.328949   5.436960   4.966527   5.406419
    30  H    7.271965   6.865570   5.169030   6.433441   6.936664
    31  H    8.845709   7.719484   6.169777   7.621507   7.868895
    32  H    7.719072   8.570673   6.870574   8.177849   8.432421
    33  H    7.823541   6.528664   4.993461   6.647003   6.011432
    34  H    8.245450   8.282616   6.721148   8.331392   7.666814
    35  H    5.249891   5.791898   4.162630   5.404824   4.655118
    36  H    6.674179   9.720839   8.025972   9.379191   8.744642
    37  H    4.646155  10.014260   8.369572   9.424312   8.646153
    38  H    4.409338   9.936784   8.474583   8.430792   9.761029
    39  H    4.412012   9.263774   8.013827   7.621838   9.166688
    40  H    5.515608  10.855472   9.556008   9.221096  10.852848
    41  H    4.335674  11.317691  10.102356   9.701785  10.842225
    42  H    4.329800  11.863768  10.462732  10.337498  11.338530
    43  H    2.191939   8.277977   6.825452   6.906918   7.584038
    44  H    3.200042  12.064523  10.778361  10.664967  10.997391
    45  H    2.170465  11.124356   9.869379   9.985639   9.616406
    46  O    4.068303   9.065256   7.957395   8.549446   6.952569
    47  H    4.513473   9.281028   8.322660   8.776880   7.087119
    48  H    4.763548   9.597809   8.462284   9.203253   7.433078
    49  Ca   2.434091   7.819211   6.468106   6.999724   6.183976
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882051   0.000000
    28  H    2.804780   4.217152   0.000000
    29  H    4.932771   4.248294   2.556831   0.000000
    30  H    7.918695   5.848557   7.472110   7.259739   0.000000
    31  H    9.045416   6.970272   8.986543   8.934124   1.774306
    32  H    9.520698   6.996765   9.017991   8.468480   1.776360
    33  H    7.429674   4.869127   7.745771   7.720110   2.534545
    34  H    9.098364   6.183705   9.234473   8.860962   3.097684
    35  H    5.779269   2.589220   5.504788   5.017031   3.498152
    36  H    9.987793   6.534926   9.510010   8.403411   4.146883
    37  H    9.656835   5.993458   8.783110   7.134012   5.585936
    38  H    9.726026   8.129700   7.388930   5.658050   6.601518
    39  H    8.831994   7.841595   6.254453   4.619974   7.304911
    40  H   10.565480   9.446440   8.004315   6.360978   8.155425
    41  H   10.473699   9.180474   7.820449   5.690147   9.308810
    42  H   11.224463   9.420285   8.739456   6.547254   8.770718
    43  H    7.655711   5.669089   5.491931   3.425116   5.897633
    44  H   10.883511   8.827128   8.543508   6.024972   9.822971
    45  H    9.727427   7.195560   7.844815   5.334135   9.278005
    46  O    7.605063   4.333868   6.957508   5.320251   8.196436
    47  H    7.597324   4.677848   6.990044   5.412809   9.019256
    48  H    8.247349   4.785628   7.795614   6.240364   8.387233
    49  Ca   6.725157   3.539310   5.536678   3.686970   6.295621
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770600   0.000000
    33  H    2.500415   3.098420   0.000000
    34  H    2.499429   2.556193   1.755926   0.000000
    35  H    4.685112   4.447963   2.868881   3.960442   0.000000
    36  H    4.361640   3.134105   3.816973   2.698802   4.216595
    37  H    6.409919   5.092469   5.387777   4.884264   4.248428
    38  H    8.208047   6.998446   8.446352   8.773288   6.772211
    39  H    9.025073   8.056192   9.005505   9.633544   7.009611
    40  H    9.765762   8.636830  10.083004  10.489128   8.343914
    41  H   10.993231   9.795790  10.785449  11.219010   8.554432
    42  H   10.337674   8.953669  10.324774  10.495012   8.359054
    43  H    7.605319   6.557866   7.045947   7.613370   4.739689
    44  H   11.402882  10.058776  10.761677  10.987392   8.357406
    45  H   10.759400   9.535425   9.618209   9.872185   7.067835
    46  O    9.350915   8.607362   7.408657   7.854529   4.975319
    47  H   10.204100   9.517333   8.206623   8.743452   5.712638
    48  H    9.394203   8.640341   7.401078   7.680325   5.236874
    49  Ca   7.696718   6.872197   6.121623   6.710388   3.407054
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553699   0.000000
    38  H    7.523652   6.637215   0.000000
    39  H    8.639087   7.606352   1.783602   0.000000
    40  H    9.289399   8.328077   1.768127   1.768144   0.000000
    41  H    9.720263   8.144250   3.093279   2.536967   2.490508
    42  H    8.753189   7.255940   2.533307   3.092954   2.491252
    43  H    6.438180   5.127040   2.698308   2.707951   4.009390
    44  H    9.063502   6.937309   4.739233   4.737562   4.999810
    45  H    7.990172   5.593124   5.962648   5.963992   6.762440
    46  O    6.661576   4.673862   8.211537   8.198029   9.494292
    47  H    7.634145   5.641560   8.779065   8.603397   9.946533
    48  H    6.419760   4.474319   8.814428   8.947642  10.173333
    49  Ca   5.577538   3.805147   5.999823   6.021345   7.367158
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760740   0.000000
    43  H    3.817278   3.806777   0.000000
    44  H    2.884655   2.888011   4.217706   0.000000
    45  H    4.946013   4.942666   4.249687   2.552798   0.000000
    46  O    8.334621   8.344210   5.654638   6.653491   4.249996
    47  H    8.615138   8.785010   6.190226   6.879963   4.431753
    48  H    9.068535   8.935285   6.337796   7.260665   4.821560
    49  Ca   6.602234   6.578947   3.394853   5.582843   3.816066
                   46         47         48         49
    46  O    0.000000
    47  H    0.978922   0.000000
    48  H    0.979135   1.591382   0.000000
    49  Ca   2.397015   3.078735   3.064536   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.356399   -3.266578   -1.774325
      2          6           0        3.915032   -3.591611   -0.320804
      3          6           0        2.548971   -3.057183    0.007480
      4          6           0        2.133254   -1.972905    0.764491
      5          7           0        1.364683   -3.603125   -0.506442
      6          6           0        0.299591   -2.866237   -0.068874
      7          7           0        0.726639   -1.850741    0.710889
      8          6           0        3.229532    3.593112   -2.560670
      9          6           0        3.565216    3.460534   -1.050427
     10          6           0        2.376443    3.073943   -0.213610
     11          6           0        1.902150    1.839232    0.198986
     12          7           0        1.446105    3.994145    0.287652
     13          6           0        0.466412    3.323923    0.966727
     14          7           0        0.706375    1.996262    0.936805
     15          6           0       -4.052744   -0.207102   -3.521397
     16          6           0       -5.006110   -0.197157   -2.308111
     17          6           0       -4.280359   -0.162762   -0.989265
     18          6           0       -2.933577   -0.133343   -0.665196
     19          7           0       -4.940744   -0.148528    0.248638
     20          6           0       -4.016425   -0.110212    1.254755
     21          7           0       -2.769311   -0.099581    0.740131
     22          1           0        5.360893   -3.663488   -1.955580
     23          1           0        4.382100   -2.184375   -1.947890
     24          1           0        3.684218   -3.716582   -2.516018
     25          1           0        4.633859   -3.159820    0.384197
     26          1           0        3.940934   -4.678433   -0.162664
     27          1           0        2.751487   -1.304443    1.344562
     28          1           0        1.310437   -4.422672   -1.101741
     29          1           0       -0.726019   -3.088780   -0.320099
     30          1           0        2.852232    2.646936   -2.966132
     31          1           0        4.130476    3.867855   -3.119787
     32          1           0        2.474584    4.368153   -2.741965
     33          1           0        4.344769    2.701666   -0.918388
     34          1           0        3.988796    4.404923   -0.682856
     35          1           0        2.337165    0.871364    0.003569
     36          1           0        1.497858    5.000303    0.168190
     37          1           0       -0.366152    3.813288    1.447973
     38          1           0       -3.426804    0.693443   -3.547185
     39          1           0       -3.400847   -1.089637   -3.512728
     40          1           0       -4.631917   -0.233586   -4.449732
     41          1           0       -5.652562   -1.086074   -2.343983
     42          1           0       -5.673407    0.674239   -2.376694
     43          1           0       -2.096429   -0.122093   -1.345851
     44          1           0       -5.947612   -0.163993    0.373359
     45          1           0       -4.276535   -0.093466    2.301910
     46          8           0       -0.402205   -0.069957    4.048759
     47          1           0       -0.569668   -0.855680    4.608118
     48          1           0       -0.120466    0.670909    4.623603
     49         20           0       -0.517135    0.016837    1.656074
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1804044      0.1332969      0.1079600
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.0379765701 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12403 LenP2D=   47860.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.002577    0.000320   -0.003627 Ang=  -0.51 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11932535     A.U. after    9 cycles
            NFock=  9  Conv=0.86D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12403 LenP2D=   47860.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000014437    0.000027159    0.000104871
      3        6           0.000001071   -0.000004928   -0.000017799
      4        6           0.000062936    0.000048567    0.000041868
      5        7          -0.000063319   -0.000079527    0.000023845
      6        6           0.000064723    0.000191850   -0.000020940
      7        7          -0.000310008   -0.000253385    0.000103556
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000036079    0.000085203   -0.000087121
     10        6          -0.000111571   -0.000020768   -0.000066674
     11        6          -0.000023690   -0.000178145   -0.000140007
     12        7           0.000075345    0.000025056    0.000175867
     13        6          -0.000140849   -0.000092305   -0.000055128
     14        7           0.000033796    0.000340801    0.000366582
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000157191    0.000001122    0.000076408
     17        6           0.000459119   -0.000127697   -0.000454168
     18        6          -0.000377180    0.000154233   -0.000094674
     19        7           0.000023102    0.000057071    0.000448234
     20        6          -0.000305061   -0.000263540   -0.000105782
     21        7           0.000389770    0.000227538    0.000100511
     22        1          -0.000002010   -0.000002175   -0.000007091
     23        1           0.000000025    0.000000293    0.000012014
     24        1          -0.000005458    0.000003635   -0.000000004
     25        1           0.000015108    0.000008030    0.000004414
     26        1           0.000008642   -0.000014737   -0.000002885
     27        1           0.000013627   -0.000033606   -0.000027206
     28        1          -0.000001225   -0.000018210   -0.000031722
     29        1          -0.000007441   -0.000000139    0.000021716
     30        1          -0.000008637   -0.000005830   -0.000008372
     31        1          -0.000006368    0.000000688   -0.000005508
     32        1          -0.000016307    0.000000885   -0.000008597
     33        1           0.000025882   -0.000000063    0.000026893
     34        1           0.000000489   -0.000004340    0.000009671
     35        1           0.000025080    0.000037369    0.000027267
     36        1          -0.000055975   -0.000012435   -0.000065181
     37        1           0.000045772   -0.000003493    0.000051596
     38        1           0.000007029   -0.000001178   -0.000000302
     39        1           0.000009373   -0.000001920   -0.000000348
     40        1           0.000015212   -0.000002632   -0.000008156
     41        1           0.000017781   -0.000004385    0.000013273
     42        1           0.000021500   -0.000010381    0.000005056
     43        1           0.000036720    0.000026726    0.000012484
     44        1          -0.000016565    0.000020570   -0.000051845
     45        1           0.000045842    0.000031172    0.000015701
     46        8           0.000394368    0.000547544    0.000206810
     47        1          -0.000179250   -0.000070001    0.000197338
     48        1           0.000010652   -0.000234665    0.000029248
     49       20          -0.000019722   -0.000399403   -0.000852957
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000852957 RMS     0.000152764

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000511577 RMS     0.000071793
 Search for a local minimum.
 Step number  36 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
 DE= -2.29D-05 DEPred=-1.20D-05 R= 1.91D+00
 TightC=F SS=  1.41D+00  RLast= 1.50D-01 DXNew= 3.6199D+00 4.4988D-01
 Trust test= 1.91D+00 RLast= 1.50D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00035   0.00133   0.00224   0.00230   0.00231
     Eigenvalues ---    0.00238   0.00367   0.00453   0.00780   0.01131
     Eigenvalues ---    0.01427   0.01485   0.01604   0.01818   0.01851
     Eigenvalues ---    0.01857   0.01893   0.01914   0.01995   0.02127
     Eigenvalues ---    0.02241   0.02279   0.02305   0.02631   0.02858
     Eigenvalues ---    0.02999   0.03184   0.03556   0.04004   0.04008
     Eigenvalues ---    0.04111   0.04199   0.04551   0.04753   0.05320
     Eigenvalues ---    0.05328   0.05332   0.05345   0.05354   0.05397
     Eigenvalues ---    0.05545   0.05548   0.05564   0.06411   0.07789
     Eigenvalues ---    0.08862   0.09192   0.09465   0.09478   0.09519
     Eigenvalues ---    0.09769   0.10198   0.11631   0.12111   0.12886
     Eigenvalues ---    0.12923   0.12974   0.13211   0.15350   0.15981
     Eigenvalues ---    0.15988   0.15997   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16006
     Eigenvalues ---    0.16007   0.16014   0.16019   0.16051   0.16105
     Eigenvalues ---    0.16133   0.16398   0.18296   0.19299   0.20490
     Eigenvalues ---    0.21111   0.22081   0.22766   0.23205   0.23358
     Eigenvalues ---    0.23448   0.23687   0.24065   0.24528   0.24972
     Eigenvalues ---    0.25269   0.27406   0.27446   0.28064   0.31934
     Eigenvalues ---    0.32027   0.32419   0.33711   0.33720   0.33780
     Eigenvalues ---    0.33794   0.33874   0.33909   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34211   0.34238
     Eigenvalues ---    0.34319   0.34546   0.35724   0.36135   0.36242
     Eigenvalues ---    0.36324   0.36359   0.36408   0.39173   0.39313
     Eigenvalues ---    0.40336   0.42610   0.42930   0.43028   0.45332
     Eigenvalues ---    0.45436   0.45577   0.45598   0.45652   0.46946
     Eigenvalues ---    0.49074   0.49607   0.49808   0.52480   0.52987
     Eigenvalues ---    0.54338   0.54830   0.562871000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-3.80486563D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.57313   -0.01292   -1.19828    0.43149    0.20658
 Iteration  1 RMS(Cart)=  0.01297049 RMS(Int)=  0.00013789
 Iteration  2 RMS(Cart)=  0.00014822 RMS(Int)=  0.00000917
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000917
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00002   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00003   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00008   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00002   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00003   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93558  -0.00002  -0.00004  -0.00002  -0.00006   2.93551
    R2        2.06957   0.00000  -0.00002   0.00000  -0.00002   2.06956
    R3        2.07177   0.00000   0.00000   0.00000  -0.00001   2.07176
    R4        2.07392  -0.00001  -0.00002   0.00000  -0.00002   2.07390
    R5        2.84057   0.00004   0.00000   0.00003   0.00002   2.84060
    R6        2.07025  -0.00001   0.00000  -0.00001  -0.00002   2.07023
    R7        2.07600   0.00001   0.00002   0.00003   0.00006   2.07606
    R8        2.61954   0.00007   0.00018  -0.00003   0.00014   2.61968
    R9        2.64879  -0.00003  -0.00041   0.00010  -0.00031   2.64848
   R10        2.67005  -0.00003   0.00033  -0.00008   0.00025   2.67029
   R11        2.04015  -0.00002   0.00001  -0.00001   0.00001   2.04015
   R12        2.58339   0.00005   0.00016   0.00001   0.00017   2.58356
   R13        1.91691  -0.00001   0.00000  -0.00002  -0.00001   1.91690
   R14        2.55052  -0.00006  -0.00025  -0.00008  -0.00033   2.55019
   R15        2.03926  -0.00001  -0.00003  -0.00001  -0.00003   2.03922
   R16        4.60108   0.00031   0.00274   0.00068   0.00342   4.60450
   R17        2.93431   0.00006   0.00017   0.00010   0.00026   2.93457
   R18        2.07182   0.00000  -0.00001   0.00000   0.00000   2.07182
   R19        2.06991   0.00000   0.00000   0.00000   0.00000   2.06991
   R20        2.07311  -0.00001  -0.00001  -0.00002  -0.00002   2.07309
   R21        2.84270   0.00000  -0.00005  -0.00002  -0.00006   2.84264
   R22        2.07097  -0.00002  -0.00003  -0.00002  -0.00005   2.07091
   R23        2.07560  -0.00001   0.00001  -0.00001   0.00000   2.07560
   R24        2.61828   0.00010   0.00036  -0.00008   0.00028   2.61856
   R25        2.64802  -0.00006  -0.00071   0.00021  -0.00050   2.64752
   R26        2.67175   0.00000  -0.00004  -0.00013  -0.00017   2.67158
   R27        2.03897  -0.00003  -0.00007   0.00000  -0.00008   2.03890
   R28        2.58426  -0.00001   0.00026  -0.00003   0.00023   2.58449
   R29        1.91721  -0.00001   0.00000  -0.00002  -0.00003   1.91719
   R30        2.55019  -0.00010  -0.00020  -0.00011  -0.00030   2.54989
   R31        2.03901  -0.00001  -0.00002  -0.00001  -0.00003   2.03898
   R32        4.60273   0.00030   0.00413   0.00012   0.00426   4.60700
   R33        2.91598  -0.00001   0.00016  -0.00005   0.00010   2.91609
   R34        2.07306   0.00000   0.00000  -0.00001   0.00001   2.07307
   R35        2.07346   0.00000  -0.00003  -0.00001  -0.00004   2.07343
   R36        2.06832   0.00000  -0.00001   0.00002   0.00000   2.06833
   R37        2.84544  -0.00001  -0.00004  -0.00007  -0.00011   2.84533
   R38        2.07815   0.00001   0.00000   0.00003   0.00002   2.07817
   R39        2.07811   0.00000  -0.00001   0.00003   0.00002   2.07813
   R40        2.61828   0.00022   0.00013   0.00019   0.00033   2.61862
   R41        2.65149  -0.00031  -0.00010  -0.00044  -0.00054   2.65095
   R42        2.67452  -0.00019  -0.00003  -0.00035  -0.00037   2.67415
   R43        2.03901  -0.00001  -0.00001  -0.00001  -0.00002   2.03899
   R44        2.58285   0.00017   0.00009   0.00030   0.00038   2.58323
   R45        1.91747   0.00000  -0.00001   0.00000  -0.00001   1.91746
   R46        2.54955  -0.00010  -0.00016  -0.00011  -0.00028   2.54928
   R47        2.03922  -0.00002  -0.00003  -0.00003  -0.00006   2.03916
   R48        4.59977   0.00013   0.00450  -0.00116   0.00334   4.60311
   R49        1.84989  -0.00004   0.00012  -0.00006   0.00007   1.84996
   R50        1.85030  -0.00018  -0.00008  -0.00031  -0.00039   1.84991
   R51        4.52970  -0.00051  -0.00906  -0.00069  -0.00975   4.51995
    A1        1.91732  -0.00002  -0.00026  -0.00004  -0.00031   1.91701
    A2        1.94049   0.00002   0.00020   0.00010   0.00029   1.94078
    A3        1.95254   0.00000   0.00006   0.00006   0.00012   1.95266
    A4        1.88604   0.00000   0.00008  -0.00006   0.00002   1.88606
    A5        1.87687   0.00000  -0.00008  -0.00005  -0.00013   1.87673
    A6        1.88822  -0.00001   0.00001  -0.00002  -0.00001   1.88821
    A7        1.96944   0.00010   0.00045   0.00010   0.00055   1.96998
    A8        1.91053  -0.00002   0.00001  -0.00004  -0.00003   1.91050
    A9        1.91239  -0.00003  -0.00023   0.00007  -0.00016   1.91223
   A10        1.89191  -0.00004  -0.00041   0.00003  -0.00037   1.89154
   A11        1.91954  -0.00004   0.00006  -0.00010  -0.00003   1.91951
   A12        1.85648   0.00002   0.00009  -0.00007   0.00002   1.85650
   A13        2.30488   0.00006  -0.00064   0.00035  -0.00029   2.30459
   A14        2.15231  -0.00005   0.00061  -0.00030   0.00031   2.15262
   A15        1.82503  -0.00001   0.00005  -0.00004   0.00001   1.82504
   A16        1.92353   0.00000  -0.00013   0.00003  -0.00009   1.92344
   A17        2.22182   0.00001  -0.00007  -0.00001  -0.00008   2.22174
   A18        2.13760  -0.00001   0.00017  -0.00003   0.00013   2.13774
   A19        1.90813  -0.00002   0.00008  -0.00003   0.00005   1.90818
   A20        2.18344   0.00001   0.00025  -0.00001   0.00024   2.18368
   A21        2.19157   0.00000  -0.00033   0.00004  -0.00028   2.19129
   A22        1.92194   0.00002   0.00004   0.00001   0.00004   1.92198
   A23        2.15891  -0.00003  -0.00026  -0.00002  -0.00028   2.15863
   A24        2.20232   0.00000   0.00023   0.00001   0.00024   2.20256
   A25        1.84612   0.00000  -0.00004   0.00003   0.00000   1.84612
   A26        2.16536   0.00017  -0.00456  -0.00010  -0.00467   2.16069
   A27        2.26499  -0.00018   0.00446  -0.00009   0.00438   2.26937
   A28        1.93950  -0.00001   0.00010  -0.00007   0.00003   1.93953
   A29        1.91778  -0.00001  -0.00003  -0.00005  -0.00007   1.91771
   A30        1.94962  -0.00001  -0.00017  -0.00002  -0.00019   1.94942
   A31        1.88678   0.00001   0.00001   0.00004   0.00005   1.88683
   A32        1.88784   0.00002   0.00009   0.00008   0.00016   1.88801
   A33        1.88018   0.00001   0.00000   0.00004   0.00004   1.88022
   A34        1.97377  -0.00005  -0.00025  -0.00035  -0.00057   1.97320
   A35        1.90719   0.00000   0.00015  -0.00008   0.00006   1.90725
   A36        1.91288   0.00000  -0.00034   0.00013  -0.00022   1.91265
   A37        1.89352   0.00002  -0.00003   0.00022   0.00018   1.89371
   A38        1.91725   0.00003   0.00047   0.00001   0.00047   1.91771
   A39        1.85536   0.00000   0.00002   0.00010   0.00013   1.85549
   A40        2.29855   0.00015  -0.00081   0.00057  -0.00024   2.29830
   A41        2.15904  -0.00014   0.00065  -0.00056   0.00010   2.15914
   A42        1.82493  -0.00001   0.00013  -0.00008   0.00005   1.82498
   A43        1.92405  -0.00004  -0.00021   0.00003  -0.00017   1.92387
   A44        2.22362   0.00000  -0.00017  -0.00003  -0.00019   2.22342
   A45        2.13547   0.00004   0.00036   0.00000   0.00036   2.13583
   A46        1.90861   0.00000   0.00005   0.00000   0.00005   1.90866
   A47        2.18373   0.00001   0.00033  -0.00011   0.00022   2.18395
   A48        2.19083  -0.00001  -0.00038   0.00010  -0.00028   2.19055
   A49        1.92172   0.00003  -0.00005  -0.00006  -0.00011   1.92161
   A50        2.15553  -0.00001  -0.00009   0.00010   0.00001   2.15554
   A51        2.20593  -0.00002   0.00014  -0.00004   0.00010   2.20603
   A52        1.84547   0.00001   0.00008   0.00011   0.00018   1.84565
   A53        2.08140  -0.00005   0.00073   0.00032   0.00104   2.08244
   A54        2.35133   0.00004  -0.00046  -0.00043  -0.00089   2.35045
   A55        1.94520   0.00000  -0.00003   0.00005   0.00001   1.94521
   A56        1.94555   0.00000  -0.00011   0.00005  -0.00005   1.94550
   A57        1.91784  -0.00003  -0.00006  -0.00012  -0.00018   1.91766
   A58        1.89807   0.00001   0.00011   0.00002   0.00012   1.89819
   A59        1.87744   0.00001  -0.00006   0.00002  -0.00004   1.87740
   A60        1.87720   0.00001   0.00016  -0.00002   0.00014   1.87734
   A61        1.97256   0.00001   0.00004  -0.00015  -0.00009   1.97247
   A62        1.90957  -0.00001  -0.00010   0.00006  -0.00005   1.90953
   A63        1.90813  -0.00001  -0.00016   0.00003  -0.00014   1.90800
   A64        1.90749   0.00001   0.00001   0.00012   0.00012   1.90761
   A65        1.90604   0.00000   0.00025   0.00003   0.00027   1.90631
   A66        1.85644  -0.00001  -0.00004  -0.00009  -0.00013   1.85631
   A67        2.31021  -0.00020  -0.00028  -0.00071  -0.00097   2.30925
   A68        2.14853   0.00019   0.00031   0.00064   0.00093   2.14946
   A69        1.82443   0.00002  -0.00003   0.00007   0.00004   1.82447
   A70        1.92364  -0.00004  -0.00004  -0.00009  -0.00013   1.92351
   A71        2.22287  -0.00002  -0.00003  -0.00015  -0.00018   2.22268
   A72        2.13658   0.00006   0.00008   0.00024   0.00031   2.13690
   A73        1.90862   0.00000   0.00002   0.00001   0.00004   1.90866
   A74        2.18380   0.00005  -0.00014   0.00028   0.00014   2.18394
   A75        2.19077  -0.00005   0.00012  -0.00030  -0.00018   2.19058
   A76        1.92256  -0.00003  -0.00002  -0.00017  -0.00018   1.92239
   A77        2.15525  -0.00003   0.00009  -0.00010  -0.00001   2.15524
   A78        2.20537   0.00006  -0.00007   0.00026   0.00019   2.20556
   A79        1.84552   0.00005   0.00007   0.00018   0.00023   1.84575
   A80        2.07394  -0.00003  -0.00276   0.00002  -0.00271   2.07123
   A81        2.36331  -0.00002   0.00285  -0.00018   0.00263   2.36594
   A82        1.89766  -0.00001  -0.00085   0.00026  -0.00058   1.89708
   A83        2.20338  -0.00024  -0.00046  -0.00246  -0.00291   2.20047
   A84        2.18026   0.00024   0.00160   0.00216   0.00377   2.18403
   A85        1.82566  -0.00020   0.00146   0.00074   0.00216   1.82783
   A86        1.86491   0.00010   0.00392   0.00180   0.00571   1.87062
   A87        1.91265   0.00008  -0.00279  -0.00171  -0.00446   1.90818
   A88        1.97418   0.00005  -0.00532  -0.00222  -0.00749   1.96670
   A89        1.87561   0.00010   0.00531   0.00205   0.00733   1.88294
   A90        2.00231  -0.00013  -0.00236  -0.00062  -0.00299   1.99933
    D1        3.12641   0.00000  -0.00081   0.00019  -0.00062   3.12579
    D2        1.01798   0.00000  -0.00059   0.00011  -0.00048   1.01750
    D3       -1.01164   0.00000  -0.00058   0.00018  -0.00040  -1.01204
    D4        1.03957   0.00000  -0.00085   0.00022  -0.00063   1.03893
    D5       -1.06887   0.00000  -0.00064   0.00014  -0.00050  -1.06936
    D6       -3.09848   0.00000  -0.00063   0.00021  -0.00041  -3.09890
    D7       -1.07370   0.00000  -0.00105   0.00014  -0.00091  -1.07462
    D8        3.10105  -0.00001  -0.00083   0.00006  -0.00078   3.10027
    D9        1.07143   0.00000  -0.00082   0.00013  -0.00069   1.07074
   D10       -1.82564  -0.00001  -0.00546  -0.00005  -0.00550  -1.83114
   D11        1.26107   0.00000  -0.00503   0.00016  -0.00487   1.25620
   D12        0.29338   0.00000  -0.00544  -0.00001  -0.00545   0.28793
   D13       -2.90309   0.00001  -0.00501   0.00019  -0.00482  -2.90791
   D14        2.31640  -0.00002  -0.00552  -0.00013  -0.00565   2.31075
   D15       -0.88007  -0.00001  -0.00510   0.00007  -0.00503  -0.88510
   D16        3.08855   0.00000   0.00064   0.00023   0.00086   3.08940
   D17       -0.07551  -0.00002  -0.00078  -0.00027  -0.00106  -0.07656
   D18       -0.00567   0.00000   0.00025   0.00006   0.00031  -0.00536
   D19        3.11346  -0.00002  -0.00116  -0.00044  -0.00161   3.11186
   D20       -3.09804   0.00002  -0.00060   0.00058  -0.00002  -3.09805
   D21        0.05370   0.00001  -0.00103   0.00043  -0.00060   0.05310
   D22        0.00147   0.00003  -0.00030   0.00075   0.00045   0.00192
   D23       -3.12999   0.00002  -0.00073   0.00060  -0.00013  -3.13012
   D24        0.00779  -0.00002  -0.00011  -0.00084  -0.00095   0.00684
   D25       -3.02007   0.00002   0.00064   0.00046   0.00111  -3.01896
   D26       -3.11262   0.00000   0.00122  -0.00037   0.00086  -3.11177
   D27        0.14270   0.00003   0.00198   0.00094   0.00292   0.14561
   D28        0.00345  -0.00004   0.00024  -0.00133  -0.00109   0.00236
   D29       -3.13222  -0.00001  -0.00013  -0.00053  -0.00067  -3.13289
   D30        3.13484  -0.00003   0.00068  -0.00118  -0.00050   3.13434
   D31       -0.00083   0.00000   0.00031  -0.00038  -0.00008  -0.00091
   D32       -0.00676   0.00004  -0.00008   0.00131   0.00123  -0.00553
   D33        3.01221   0.00003  -0.00174  -0.00009  -0.00185   3.01036
   D34        3.12873   0.00001   0.00030   0.00049   0.00079   3.12952
   D35       -0.13549   0.00000  -0.00136  -0.00092  -0.00228  -0.13777
   D36        0.79768   0.00001  -0.00176  -0.00265  -0.00441   0.79327
   D37        2.89525   0.00001  -0.00523  -0.00397  -0.00919   2.88606
   D38       -1.20864  -0.00004  -0.00732  -0.00462  -0.01195  -1.22059
   D39       -2.20134   0.00003  -0.00026  -0.00102  -0.00129  -2.20263
   D40       -0.10377   0.00004  -0.00374  -0.00234  -0.00607  -0.10983
   D41        2.07553  -0.00001  -0.00583  -0.00299  -0.00883   2.06670
   D42       -1.04678   0.00000  -0.00043   0.00006  -0.00036  -1.04714
   D43        1.06422   0.00000  -0.00053   0.00005  -0.00047   1.06375
   D44        3.09086   0.00000  -0.00061   0.00020  -0.00040   3.09045
   D45       -3.13423   0.00000  -0.00048   0.00009  -0.00039  -3.13462
   D46       -1.02323   0.00000  -0.00058   0.00008  -0.00050  -1.02373
   D47        1.00341   0.00000  -0.00066   0.00023  -0.00044   1.00297
   D48        1.06330   0.00001  -0.00036   0.00009  -0.00027   1.06303
   D49       -3.10888   0.00000  -0.00046   0.00009  -0.00038  -3.10926
   D50       -1.08224   0.00001  -0.00054   0.00023  -0.00031  -1.08256
   D51        1.61574   0.00000  -0.00036  -0.00102  -0.00138   1.61436
   D52       -1.48014   0.00003   0.00024   0.00124   0.00148  -1.47866
   D53       -0.50299   0.00002  -0.00037  -0.00084  -0.00121  -0.50419
   D54        2.68432   0.00004   0.00024   0.00142   0.00165   2.68597
   D55       -2.52432  -0.00001  -0.00063  -0.00109  -0.00172  -2.52604
   D56        0.66298   0.00001  -0.00003   0.00117   0.00114   0.66412
   D57       -3.10167   0.00002   0.00149   0.00023   0.00170  -3.09997
   D58        0.02887   0.00001   0.00008   0.00088   0.00097   0.02984
   D59        0.00064  -0.00001   0.00098  -0.00172  -0.00075  -0.00011
   D60        3.13117  -0.00001  -0.00042  -0.00107  -0.00149   3.12969
   D61        3.10642   0.00000  -0.00107  -0.00069  -0.00175   3.10467
   D62       -0.04124  -0.00004  -0.00005  -0.00241  -0.00246  -0.04370
   D63        0.00008   0.00001  -0.00058   0.00103   0.00046   0.00055
   D64        3.13561  -0.00003   0.00044  -0.00069  -0.00024   3.13537
   D65       -0.00112   0.00000  -0.00103   0.00179   0.00077  -0.00035
   D66        3.04870   0.00006   0.00204   0.00170   0.00377   3.05248
   D67       -3.13232   0.00001   0.00030   0.00117   0.00146  -3.13086
   D68       -0.08249   0.00006   0.00336   0.00109   0.00447  -0.07803
   D69       -0.00081  -0.00001  -0.00005   0.00006   0.00000  -0.00080
   D70        3.13987   0.00000  -0.00063   0.00029  -0.00035   3.13952
   D71       -3.13631   0.00003  -0.00108   0.00178   0.00071  -3.13560
   D72        0.00437   0.00004  -0.00166   0.00202   0.00036   0.00473
   D73        0.00116   0.00000   0.00064  -0.00110  -0.00046   0.00070
   D74       -3.02767  -0.00005  -0.00324  -0.00107  -0.00432  -3.03199
   D75       -3.13948  -0.00001   0.00125  -0.00135  -0.00010  -3.13958
   D76        0.11487  -0.00007  -0.00264  -0.00131  -0.00395   0.11092
   D77       -0.05402  -0.00006  -0.00602  -0.00349  -0.00951  -0.06353
   D78       -2.07697  -0.00008  -0.00888  -0.00498  -0.01389  -2.09086
   D79        1.97810  -0.00003  -0.00608  -0.00416  -0.01025   1.96784
   D80        2.96312   0.00000  -0.00178  -0.00354  -0.00531   2.95781
   D81        0.94017  -0.00002  -0.00464  -0.00503  -0.00970   0.93047
   D82       -1.28795   0.00004  -0.00184  -0.00422  -0.00606  -1.29401
   D83       -1.06346   0.00000  -0.00018   0.00003  -0.00014  -1.06360
   D84        3.08999  -0.00001  -0.00014  -0.00007  -0.00021   3.08978
   D85        1.06339   0.00000   0.00006  -0.00001   0.00005   1.06344
   D86        1.06089   0.00001  -0.00013   0.00013  -0.00001   1.06088
   D87       -1.06885   0.00000  -0.00010   0.00003  -0.00008  -1.06893
   D88       -3.09545   0.00001   0.00010   0.00009   0.00018  -3.09527
   D89        3.14027   0.00000  -0.00004   0.00006   0.00002   3.14029
   D90        1.01053  -0.00001  -0.00001  -0.00004  -0.00005   1.01049
   D91       -1.01607   0.00001   0.00019   0.00001   0.00021  -1.01586
   D92        0.00520   0.00000   0.00362  -0.00075   0.00287   0.00808
   D93       -3.14151  -0.00001   0.00401  -0.00125   0.00277  -3.13874
   D94        2.13611   0.00000   0.00353  -0.00068   0.00285   2.13895
   D95       -1.01061  -0.00001   0.00392  -0.00118   0.00274  -1.00786
   D96       -2.12282   0.00000   0.00362  -0.00071   0.00291  -2.11991
   D97        1.01365  -0.00002   0.00402  -0.00121   0.00281   1.01646
   D98        3.13554   0.00002   0.00094  -0.00038   0.00056   3.13610
   D99        0.00846   0.00000   0.00050  -0.00016   0.00034   0.00880
   D100      -0.00162   0.00003   0.00059   0.00005   0.00065  -0.00097
   D101      -3.12870   0.00001   0.00015   0.00027   0.00043  -3.12827
   D102      -3.13610  -0.00002  -0.00080   0.00028  -0.00053  -3.13663
   D103       0.00512  -0.00001  -0.00143   0.00029  -0.00114   0.00398
   D104       0.00159  -0.00003  -0.00050  -0.00011  -0.00061   0.00098
   D105      -3.14039  -0.00002  -0.00113  -0.00009  -0.00122   3.14158
   D106       0.00107  -0.00003  -0.00048   0.00003  -0.00045   0.00062
   D107      -3.11395  -0.00005  -0.00516  -0.00066  -0.00580  -3.11975
   D108       3.12900  -0.00001  -0.00006  -0.00018  -0.00025   3.12875
   D109       0.01398  -0.00003  -0.00475  -0.00087  -0.00560   0.00838
   D110      -0.00099   0.00001   0.00022   0.00013   0.00036  -0.00064
   D111      -3.14075   0.00001  -0.00010   0.00010   0.00001  -3.14074
   D112       3.14098   0.00001   0.00086   0.00011   0.00097  -3.14123
   D113       0.00123   0.00000   0.00054   0.00008   0.00062   0.00185
   D114      -0.00004   0.00001   0.00015  -0.00010   0.00005   0.00002
   D115       3.10840   0.00004   0.00582   0.00077   0.00662   3.11502
   D116       3.13966   0.00001   0.00048  -0.00006   0.00041   3.14007
   D117      -0.03510   0.00004   0.00615   0.00081   0.00698  -0.02812
   D118      -0.95507  -0.00001   0.00229  -0.00071   0.00160  -0.95347
   D119       1.04443  -0.00016   0.00360   0.00010   0.00370   1.04813
   D120      -3.07869  -0.00009   0.00450   0.00055   0.00505  -3.07364
   D121       2.22296  -0.00004  -0.00400  -0.00167  -0.00566   2.21730
   D122      -2.06073  -0.00019  -0.00270  -0.00086  -0.00356  -2.06429
   D123       0.09934  -0.00012  -0.00180  -0.00041  -0.00221   0.09713
   D124      -0.84443   0.00004   0.02753   0.01608   0.04361  -0.80081
   D125      -2.81855   0.00019   0.02448   0.01499   0.03948  -2.77907
   D126       1.25296   0.00013   0.02896   0.01673   0.04568   1.29864
   D127       2.22388  -0.00011   0.03398   0.01523   0.04921   2.27309
   D128       0.24976   0.00004   0.03092   0.01414   0.04508   0.29484
   D129      -1.96191  -0.00002   0.03541   0.01588   0.05127  -1.91064
         Item               Value     Threshold  Converged?
 Maximum Force            0.000512     0.000450     NO 
 RMS     Force            0.000073     0.000300     YES
 Maximum Displacement     0.084910     0.001800     NO 
 RMS     Displacement     0.012977     0.001200     NO 
 Predicted change in Energy=-8.902832D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.305062   -3.153273    1.609013
      3          6           0       -2.045701   -2.723096    0.910084
      4          6           0       -1.801944   -1.754363   -0.051108
      5          7           0       -0.783119   -3.258456    1.199100
      6          6           0        0.161273   -2.626233    0.439132
      7          7           0       -0.420346   -1.691017   -0.340774
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.719732    3.913351    1.332978
     10          6           0       -1.758755    3.380569    0.305620
     11          6           0       -1.408262    2.086529   -0.044699
     12          7           0       -0.952572    4.194497   -0.500861
     13          6           0       -0.162086    3.407625   -1.292342
     14          7           0       -0.408877    2.104403   -1.044485
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.874091    0.110420    1.045043
     17          6           0        4.863642    0.012682   -0.066946
     18          6           0        3.478574    0.054134   -0.075026
     19          7           0        5.218910   -0.147925   -1.414499
     20          6           0        4.086658   -0.196979   -2.178864
     21          7           0        2.993302   -0.076729   -1.397863
     22          1           0       -4.325056   -2.974916    3.531212
     23          1           0       -3.347136   -1.553305    3.120633
     24          1           0       -2.564949   -3.043941    3.689481
     25          1           0       -4.161808   -2.769788    1.044134
     26          1           0       -3.388319   -4.248587    1.592185
     27          1           0       -2.528368   -1.131741   -0.551299
     28          1           0       -0.603629   -4.004542    1.862503
     29          1           0        1.213348   -2.863984    0.472177
     30          1           0       -1.600376    3.301289    3.125534
     31          1           0       -2.791216    4.585691    3.409230
     32          1           0       -1.258072    4.966297    2.609423
     33          1           0       -3.519882    3.178132    1.474988
     34          1           0       -3.202032    4.825208    0.955752
     35          1           0       -1.801247    1.168115    0.362960
     36          1           0       -0.961152    5.208992   -0.499771
     37          1           0        0.546878    3.800844   -2.004348
     38          1           0        4.629975    1.198498    2.491142
     39          1           0        4.584069   -0.573924    2.685774
     40          1           0        6.004366    0.343680    3.202855
     41          1           0        6.505110   -0.790245    1.042921
     42          1           0        6.545454    0.959429    0.850637
     43          1           0        2.822481    0.179853    0.772291
     44          1           0        6.169177   -0.215775   -1.763717
     45          1           0        4.096978   -0.316972   -3.251198
     46          8           0       -0.077313   -0.379170   -4.039118
     47          1           0       -0.080151   -1.242000   -4.501585
     48          1           0       -0.443862    0.300515   -4.640762
     49         20           0        0.587887    0.002405   -1.773532
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553407   0.000000
     3  C    2.547103   1.503178   0.000000
     4  C    3.616647   2.640514   1.386273   0.000000
     5  N    3.265018   2.557203   1.401517   2.205293   0.000000
     6  C    4.418498   3.696197   2.258741   2.203342   1.367163
     7  N    4.623172   3.776434   2.295999   1.413058   2.227034
     8  C    6.995964   7.547957   7.159064   6.571654   7.720355
     9  C    6.821410   7.096195   6.683980   5.906015   7.429886
    10  C    6.830884   6.839663   6.140232   5.147490   6.769551
    11  C    6.004895   5.812756   4.944738   3.861020   5.523287
    12  N    8.094855   7.998469   7.144144   6.025998   7.646247
    13  C    8.132330   7.832084   6.781182   5.556610   7.143500
    14  N    6.958152   6.562933   5.459330   4.221079   5.825288
    15  C    9.117364   9.233413   8.014270   7.727860   7.082543
    16  C    9.871651   9.758412   8.412498   7.974991   7.462674
    17  C    9.218663   8.919632   7.495204   6.895849   6.647490
    18  C    8.020454   7.690329   6.261075   5.581675   5.546050
    19  N   10.021354   9.530574   8.050451   7.330202   7.247803
    20  C    9.456937   8.816191   7.316331   6.452010   6.670683
    21  N    8.203567   7.627307   6.141777   5.255720   5.579333
    22  H    1.095163   2.183357   3.482698   4.548501   4.250230
    23  H    1.096328   2.201513   2.819339   3.533834   3.629601
    24  H    1.097459   2.210897   2.845629   4.029540   3.069679
    25  H    2.178840   1.095519   2.120863   2.792776   3.417359
    26  H    2.182398   1.098603   2.143597   3.382034   2.814594
    27  H    4.023426   3.058888   2.213825   1.079602   3.260783
    28  H    3.323212   2.843705   2.151459   3.187660   1.014379
    29  H    5.288020   4.668202   3.291354   3.255314   2.160997
    30  H    6.211249   6.845959   6.434264   5.974220   6.885442
    31  H    7.265698   7.962184   7.760147   7.290327   8.393316
    32  H    7.919398   8.433173   7.914220   7.248551   8.358298
    33  H    6.043677   6.336466   6.108750   5.441488   6.999689
    34  H    7.770340   8.005843   7.636497   6.801821   8.441325
    35  H    4.942562   4.742204   3.937084   2.951666   4.618467
    36  H    8.966045   8.936910   8.129081   7.028268   8.638028
    37  H    9.102226   8.732328   7.601129   6.339750   7.865410
    38  H    8.908710   9.092902   7.902106   7.520107   7.129895
    39  H    8.243035   8.369638   7.192069   7.047348   6.182525
    40  H    9.854541  10.071468   8.914342   8.713698   7.941056
    41  H   10.265614  10.106623   8.767549   8.434072   7.696411
    42  H   10.796471  10.701501   9.347324   8.823654   8.462858
    43  H    7.199064   7.025426   5.669682   5.079811   5.000449
    44  H   10.982010  10.476899   8.995559   8.296930   8.146816
    45  H   10.071426   9.298196   7.799885   6.863231   7.229995
    46  O    8.167389   7.072157   5.819205   4.557383   6.018919
    47  H    8.385184   7.168851   5.945015   4.799358   6.087534
    48  H    8.768462   7.692516   6.520736   5.208823   6.847288
    49  Ca   6.805812   6.046070   4.643914   3.429908   4.620543
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349505   0.000000
     8  C    7.529879   6.833479   0.000000
     9  C    7.201758   6.284709   1.552909   0.000000
    10  C    6.307616   5.284899   2.550295   1.504260   0.000000
    11  C    4.990758   3.915801   3.527900   2.637276   1.385680
    12  N    6.974712   5.911698   3.383103   2.562199   1.401007
    13  C    6.285699   5.193104   4.487126   3.699948   2.259107
    14  N    4.990502   3.860124   4.597070   3.776861   2.296422
    15  C    6.171399   6.593808   8.270198   8.807012   7.933926
    16  C    6.363386   6.692204   9.069855   9.402073   8.336724
    17  C    5.415926   5.558605   8.544400   8.641907   7.438925
    18  C    4.295720   4.279924   7.448708   7.436062   6.216082
    19  N    5.929388   5.944343   9.417585   9.330843   8.006053
    20  C    5.306960   5.091543   8.990357   8.692226   7.289744
    21  N    4.230238   3.921269   7.781694   7.484450   6.118563
    22  H    5.459825   5.646896   7.581854   7.406586   7.575126
    23  H    4.544289   4.535020   5.921741   5.785644   5.898336
    24  H    4.262808   4.761584   7.337851   7.347175   7.305806
    25  H    4.367570   4.132827   7.477721   6.843052   6.644318
    26  H    4.069541   4.368794   8.634335   8.193378   7.906627
    27  H    3.232434   2.191088   6.270988   5.388884   4.656990
    28  H    2.123863   3.200066   8.380681   8.212876   7.635318
    29  H    1.079110   2.169261   8.099900   7.883043   6.917773
    30  H    6.742084   6.191194   1.096359   2.200189   2.825471
    31  H    8.339696   7.686391   1.095349   2.183568   3.485784
    32  H    8.023168   7.329753   1.097033   2.207817   2.841254
    33  H    6.950868   6.050846   2.176267   1.095881   2.123669
    34  H    8.191624   7.202774   2.182091   1.098361   2.143059
    35  H    4.272513   3.252194   3.842941   3.053010   2.213605
    36  H    7.970705   6.922996   3.524292   2.851361   2.151268
    37  H    6.886698   5.819238   5.387579   4.671311   3.290672
    38  H    6.229656   6.471073   7.326117   7.920225   7.096042
    39  H    5.368472   5.954163   8.174884   8.678203   7.844397
    40  H    7.113388   7.614080   8.944083   9.609832   8.825119
    41  H    6.631717   7.119546  10.042709  10.358844   9.286053
    42  H    7.333763   7.547628   9.369702   9.736630   8.667113
    43  H    3.881642   3.905764   6.606809   6.705930   5.608038
    44  H    6.837965   6.900936  10.343741  10.278712   8.948070
    45  H    5.868645   5.546600   9.676759   9.240012   7.785394
    46  O    5.016068   3.939082   8.387262   7.366651   5.986621
    47  H    5.136640   4.198773   9.243583   8.221141   6.877141
    48  H    5.893841   4.738844   8.469644   7.342870   5.973472
    49  Ca   3.462315   2.436597   6.681781   5.990513   4.608860
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204375   0.000000
    13  C    2.203375   1.367654   0.000000
    14  N    1.413741   2.227022   1.349343   0.000000
    15  C    7.310081   7.882290   7.260783   6.870107   0.000000
    16  C    7.623990   8.103878   7.264322   6.915041   1.543126
    17  C    6.605915   7.176642   6.187501   5.755896   2.542655
    18  C    5.292704   6.079391   5.097270   4.500637   3.067398
    19  N    7.126609   7.601221   6.450735   6.073046   3.873652
    20  C    6.321647   6.891632   5.641890   5.176197   4.776890
    21  N    5.087682   5.883698   4.701950   4.056727   4.450722
    22  H    6.849310   8.889980   9.018526   7.878638  10.150150
    23  H    5.198745   7.203221   7.364083   6.273787   8.794148
    24  H    6.450097   8.517847   8.497942   7.318779   8.563045
    25  H    5.687828   7.822242   7.721225   6.496503   9.968740
    26  H    6.836206   9.033238   8.794695   7.495971   9.768898
    27  H    3.445075   5.554682   5.172453   3.899756   8.429206
    28  H    6.433195   8.539994   8.067728   6.768140   7.257611
    29  H    5.625618   7.447159   6.658711   5.442127   5.462811
    30  H    3.400430   3.790542   4.647323   4.499030   7.497602
    31  H    4.481963   4.338485   5.514067   5.627424   9.152903
    32  H    3.919182   3.219142   4.342167   4.718328   8.002885
    33  H    2.821345   3.395300   4.357244   4.144755   9.264151
    34  H    3.423284   2.753106   4.037913   4.382401   9.689874
    35  H    1.078938   3.259667   3.231451   2.190030   7.380713
    36  H    3.186969   1.014532   2.124052   3.200030   8.438173
    37  H    3.256021   2.159580   1.078983   2.170879   7.349215
    38  H    6.609039   7.006634   6.492984   6.221845   1.097021
    39  H    7.102220   7.971629   7.362345   6.783641   1.097210
    40  H    8.278357   8.771846   8.223119   7.891118   1.094511
    41  H    8.490006   9.102084   8.217486   7.780712   2.172192
    42  H    8.082919   8.277234   7.455006   7.298300   2.171049
    43  H    4.711908   5.655909   4.856837   4.176871   2.925020
    44  H    8.103901   8.471400   7.310002   7.012227   4.332111
    45  H    6.809267   7.308601   5.987434   5.570939   5.828393
    46  O    4.879189   5.848399   4.678866   3.904599   8.395562
    47  H    5.718987   6.806057   5.650218   4.822656   8.865621
    48  H    5.024311   5.706195   4.576619   4.023486   9.067930
    49  Ca   3.364082   4.643958   3.519876   2.437918   6.269762
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505683   0.000000
    18  C    2.645038   1.385712   0.000000
    19  N    2.558389   1.402822   2.205399   0.000000
    20  C    3.699052   2.260057   2.204304   1.366987   0.000000
    21  N    3.781767   2.297282   1.415101   2.226808   1.349018
    22  H   10.941797  10.310414   9.114644  11.114819  10.539394
    23  H    9.597243   8.945940   7.706258   9.793858   9.229604
    24  H    9.389379   8.867787   7.764905   9.748127   9.315929
    25  H   10.441018   9.509752   8.222073  10.045741   9.221944
    26  H   10.251465   9.434298   8.273283   9.996997   9.301162
    27  H    8.642487   7.495739   6.141374   7.857055   6.876141
    28  H    7.717643   7.053504   6.073817   7.714544   7.268355
    29  H    5.558577   4.678729   3.734447   5.194329   4.732531
    30  H    8.389145   7.924039   6.825198   8.888849   8.527419
    31  H   10.035187   9.570426   8.484415  10.480343  10.070048
    32  H    8.768955   8.317249   7.332900   9.181422   8.840433
    33  H    9.891534   9.092915   7.819226   9.786638   9.088535
    34  H   10.228060   9.447826   8.273823  10.062923   9.390058
    35  H    7.777838   6.777948   5.413806   7.360294   6.556812
    36  H    8.666166   7.817748   6.816460   8.229608   7.584475
    37  H    7.162208   6.061200   5.133708   6.145615   5.342573
    38  H    2.196119   2.829235   3.036529   4.172976   4.904233
    39  H    2.196470   2.828380   3.039505   4.170939   4.904508
    40  H    2.174289   3.478852   4.148249   4.709414   5.738712
    41  H    1.099721   2.137970   3.335072   2.847068   4.071949
    42  H    1.099700   2.137003   3.328989   2.848999   4.069500
    43  H    3.064562   2.213278   1.078985   3.260730   3.232563
    44  H    2.842994   2.153055   3.188083   1.014675   2.123579
    45  H    4.668885   3.291794   3.257025   2.158882   1.079076
    46  O    7.842678   6.351750   5.342856   5.915410   4.564252
    47  H    8.249068   6.758797   5.825711   6.229538   4.883585
    48  H    8.501826   7.012291   6.024296   6.532752   5.180159
    49  Ca   5.991660   4.603762   3.353158   4.647352   3.527811
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.287283   0.000000
    23  H    7.924534   1.773662   0.000000
    24  H    8.098121   1.768556   1.776908   0.000000
    25  H    8.025678   2.500857   2.540741   3.102092   0.000000
    26  H    8.189620   2.501907   3.098773   2.554948   1.756557
    27  H    5.684941   4.826207   3.785655   4.652103   2.810112
    28  H    6.244647   4.206393   3.888224   2.847346   3.854216
    29  H    3.799221   6.328026   5.434171   4.965778   5.406321
    30  H    7.278324   6.854138   5.159291   6.442856   6.910220
    31  H    8.849121   7.715589   6.170867   7.638129   7.846991
    32  H    7.717813   8.562648   6.865183   8.187696   8.410043
    33  H    7.827449   6.537305   5.012434   6.673086   5.997955
    34  H    8.243219   8.290724   6.737447   8.354798   7.655909
    35  H    5.257170   5.794146   4.171410   5.421291   4.641479
    36  H    6.662066   9.723221   8.032989   9.393237   8.734344
    37  H    4.624758  10.014443   8.372317   9.431555   8.639338
    38  H    4.407863   9.934370   8.461855   8.438082   9.753798
    39  H    4.410650   9.265637   8.003269   7.629998   9.165542
    40  H    5.514513  10.854393   9.542322   9.227456  10.849187
    41  H    4.335819  11.325055  10.097817   9.713361  10.849043
    42  H    4.329799  11.867288  10.456101  10.348210  11.339751
    43  H    2.191936   8.285620   6.825154   6.922951   7.586473
    44  H    3.199901  12.073858  10.779892  10.678054  11.006192
    45  H    2.170407  11.135367   9.876415   9.999532   9.626719
    46  O    4.061573   9.060415   7.958164   8.545208   6.945330
    47  H    4.520737   9.249219   8.298693   8.747272   7.053301
    48  H    4.740548   9.621500   8.491460   9.223738   7.454389
    49  Ca   2.435860   7.819319   6.469736   7.004649   6.179312
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.879275   0.000000
    28  H    2.808403   4.217114   0.000000
    29  H    4.934255   4.248365   2.556420   0.000000
    30  H    7.908763   5.833697   7.480904   7.277908   0.000000
    31  H    9.038952   6.960165   8.998333   8.953238   1.774336
    32  H    9.512456   6.984975   9.025638   8.484636   1.776455
    33  H    7.428809   4.864560   7.761799   7.740560   2.534556
    34  H    9.097995   6.181445   9.248696   8.879927   3.097674
    35  H    5.776717   2.579518   5.517182   5.035626   3.496083
    36  H    9.985651   6.531747   9.518265   8.417011   4.146175
    37  H    9.654748   5.991567   8.786368   7.141239   5.583542
    38  H    9.735086   8.119626   7.406580   5.679201   6.606168
    39  H    8.846358   7.834319   6.273685   4.637472   7.311500
    40  H   10.578549   9.438119   8.023040   6.379622   8.159996
    41  H   10.494844   9.179427   7.844590   5.712170   9.315409
    42  H   11.240693   9.416616   8.762093   6.572145   8.775763
    43  H    7.671854   5.666017   5.516879   3.456056   5.902778
    44  H   10.902815   8.829283   8.565928   6.047518   9.830589
    45  H    9.744004   7.200590   7.864084   5.354074   9.285169
    46  O    7.592544   4.328847   6.946184   5.309604   8.197423
    47  H    7.557617   4.648729   6.957535   5.389089   9.006970
    48  H    8.259164   4.808350   7.800737   6.237190   8.405803
    49  Ca   6.723778   3.534287   5.540405   3.694672   6.298570
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770616   0.000000
    33  H    2.500693   3.098429   0.000000
    34  H    2.499138   2.556075   1.755987   0.000000
    35  H    4.683975   4.446102   2.868882   3.960799   0.000000
    36  H    4.360954   3.132754   3.817219   2.699515   4.216486
    37  H    6.408251   5.089500   5.388143   4.885268   4.248423
    38  H    8.209143   6.991380   8.448177   8.766458   6.774267
    39  H    9.029941   8.051738   9.012101   9.631562   7.014444
    40  H    9.767267   8.629238  10.086176  10.482907   8.346993
    41  H   10.996444   9.790746  10.790513  11.214701   8.561138
    42  H   10.337774   8.946694  10.325863  10.486600   8.363540
    43  H    7.607788   6.552558   7.050464   7.609714   4.745848
    44  H   11.406231  10.056951  10.765022  10.983014   8.364542
    45  H   10.763113   9.536056   9.621286   9.869953   7.075074
    46  O    9.353769   8.612277   7.410199   7.861180   4.974368
    47  H   10.192784   9.512985   8.190772   8.737258   5.695141
    48  H    9.416749   8.660118   7.425966   7.707225   5.256658
    49  Ca   7.699731   6.874452   6.124695   6.713561   3.410490
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553583   0.000000
    38  H    7.502687   6.607066   0.000000
    39  H    8.622023   7.578572   1.783667   0.000000
    40  H    9.268179   8.297658   1.768106   1.768223   0.000000
    41  H    9.701330   8.115693   3.093311   2.536958   2.490351
    42  H    8.731066   7.225476   2.533272   3.092883   2.490954
    43  H    6.420768   5.098987   2.694275   2.707912   4.007352
    44  H    9.048052   6.913855   4.740584   4.736961   5.000699
    45  H    7.980683   5.578015   5.962818   5.962459   6.762351
    46  O    6.673508   4.690673   8.203164   8.184777   9.484488
    47  H    7.642380   5.662122   8.777217   8.594149   9.944552
    48  H    6.442712   4.492721   8.798536   8.928765  10.154005
    49  Ca   5.579475   3.805666   5.996379   6.015566   7.363365
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760671   0.000000
    43  H    3.817864   3.804524   0.000000
    44  H    2.884455   2.890941   4.217610   0.000000
    45  H    4.945962   4.944622   4.249663   2.552813   0.000000
    46  O    8.326127   8.340420   5.645438   6.650022   4.248457
    47  H    8.620399   8.797228   6.185524   6.899504   4.457302
    48  H    9.043352   8.912921   6.323345   7.230230   4.788674
    49  Ca   6.601078   6.579876   3.392067   5.585562   3.820892
                   46         47         48         49
    46  O    0.000000
    47  H    0.978958   0.000000
    48  H    0.978930   1.590914   0.000000
    49  Ca   2.391855   3.071985   3.061761   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.375914   -3.240037   -1.787569
      2          6           0        3.942849   -3.562540   -0.331025
      3          6           0        2.571247   -3.043656   -0.000856
      4          6           0        2.144654   -1.963847    0.756630
      5          7           0        1.392388   -3.603316   -0.512053
      6          6           0        0.319732   -2.878180   -0.073052
      7          7           0        0.736456   -1.858197    0.706139
      8          6           0        3.218918    3.618382   -2.540536
      9          6           0        3.547908    3.488246   -1.028466
     10          6           0        2.358074    3.089679   -0.198865
     11          6           0        1.892710    1.849812    0.208902
     12          7           0        1.415170    4.000075    0.296044
     13          6           0        0.437083    3.319678    0.967521
     14          7           0        0.690451    1.994655    0.938461
     15          6           0       -4.045999   -0.209338   -3.523246
     16          6           0       -5.002753   -0.204498   -2.312530
     17          6           0       -4.280627   -0.171706   -0.991720
     18          6           0       -2.934359   -0.137128   -0.665279
     19          7           0       -4.943001   -0.165209    0.244859
     20          6           0       -4.020440   -0.127058    1.252866
     21          7           0       -2.772737   -0.108696    0.740274
     22          1           0        5.384999   -3.624966   -1.969119
     23          1           0        4.387103   -2.158651   -1.967605
     24          1           0        3.707862   -3.703144   -2.524897
     25          1           0        4.658213   -3.117844    0.369448
     26          1           0        3.983021   -4.648105   -0.167124
     27          1           0        2.756311   -1.288956    1.336231
     28          1           0        1.346101   -4.423594   -1.107005
     29          1           0       -0.703597   -3.112448   -0.322839
     30          1           0        2.853316    2.668720   -2.948558
     31          1           0        4.120047    3.902548   -3.094617
     32          1           0        2.457248    4.385997   -2.725216
     33          1           0        4.333984    2.736861   -0.892602
     34          1           0        3.960366    4.436586   -0.658432
     35          1           0        2.338130    0.886490    0.014689
     36          1           0        1.457933    5.006836    0.178244
     37          1           0       -0.403621    3.800471    1.443189
     38          1           0       -3.422108    0.692734   -3.545200
     39          1           0       -3.392173   -1.090424   -3.514880
     40          1           0       -4.622723   -0.234832   -4.453135
     41          1           0       -5.647136   -1.094760   -2.352433
     42          1           0       -5.671886    0.665504   -2.381058
     43          1           0       -2.096305   -0.119024   -1.344651
     44          1           0       -5.949990   -0.184881    0.367950
     45          1           0       -4.282418   -0.115618    2.299596
     46          8           0       -0.407886   -0.104226    4.042370
     47          1           0       -0.541100   -0.904373    4.590437
     48          1           0       -0.167677    0.641609    4.629169
     49         20           0       -0.518067    0.002452    1.655437
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1804007      0.1332678      0.1078459
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1876.7463767639 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12397 LenP2D=   47840.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.002071    0.000509   -0.002586 Ang=  -0.38 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11934052     A.U. after    9 cycles
            NFock=  9  Conv=0.81D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12397 LenP2D=   47840.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000027613   -0.000000796    0.000080862
      3        6          -0.000080065    0.000075952   -0.000065460
      4        6           0.000073919   -0.000127348    0.000006405
      5        7           0.000066961   -0.000013588    0.000082900
      6        6           0.000082083    0.000019295   -0.000055877
      7        7          -0.000348129    0.000079048    0.000019187
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000012570    0.000101966   -0.000032523
     10        6          -0.000075882   -0.000196765    0.000098904
     11        6          -0.000089837   -0.000016946   -0.000167244
     12        7           0.000156925    0.000099760    0.000005400
     13        6          -0.000203974    0.000002462   -0.000073404
     14        7           0.000136787   -0.000032941    0.000336590
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000083554    0.000013438    0.000071503
     17        6           0.000210229   -0.000028388   -0.000254575
     18        6          -0.000172035    0.000101671   -0.000065779
     19        7           0.000034503    0.000025331    0.000269912
     20        6          -0.000183053   -0.000216457   -0.000092584
     21        7           0.000023336    0.000164185    0.000093665
     22        1          -0.000002453    0.000002756    0.000004416
     23        1           0.000000726    0.000000397    0.000001404
     24        1           0.000002775    0.000003398    0.000001265
     25        1          -0.000002148   -0.000002197    0.000005973
     26        1           0.000006478   -0.000003938   -0.000006160
     27        1           0.000009465   -0.000012593   -0.000007288
     28        1          -0.000012219   -0.000007960   -0.000011314
     29        1           0.000000879    0.000003442    0.000004291
     30        1          -0.000004331   -0.000000834   -0.000011895
     31        1          -0.000003618    0.000001538    0.000000877
     32        1          -0.000006218   -0.000002185    0.000003083
     33        1           0.000012904   -0.000004432    0.000023467
     34        1           0.000000831   -0.000014528   -0.000017501
     35        1           0.000016346    0.000015556    0.000006247
     36        1          -0.000060385   -0.000003975   -0.000038143
     37        1           0.000050720   -0.000006830    0.000051386
     38        1           0.000001749   -0.000004977    0.000000986
     39        1           0.000001717   -0.000001735    0.000006925
     40        1           0.000005856   -0.000005272    0.000001998
     41        1           0.000005799   -0.000003391    0.000008892
     42        1           0.000017304   -0.000010140   -0.000009384
     43        1           0.000020694    0.000011006    0.000012594
     44        1          -0.000014066   -0.000007097   -0.000042871
     45        1           0.000031469    0.000013103    0.000006408
     46        8           0.000419681    0.000345760   -0.000175032
     47        1          -0.000190150   -0.000097757    0.000216568
     48        1          -0.000134856   -0.000080961   -0.000056326
     49       20           0.000225297   -0.000182743   -0.000203743
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000419681 RMS     0.000099958

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000301907 RMS     0.000053333
 Search for a local minimum.
 Step number  37 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
 DE= -1.52D-05 DEPred=-8.90D-06 R= 1.70D+00
 TightC=F SS=  1.41D+00  RLast= 1.21D-01 DXNew= 3.6199D+00 3.6177D-01
 Trust test= 1.70D+00 RLast= 1.21D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00039   0.00131   0.00217   0.00230   0.00231
     Eigenvalues ---    0.00232   0.00352   0.00455   0.00767   0.01050
     Eigenvalues ---    0.01412   0.01481   0.01603   0.01818   0.01828
     Eigenvalues ---    0.01859   0.01891   0.01913   0.01995   0.02112
     Eigenvalues ---    0.02243   0.02281   0.02303   0.02641   0.02855
     Eigenvalues ---    0.03000   0.03218   0.03583   0.03997   0.04008
     Eigenvalues ---    0.04111   0.04199   0.04551   0.04753   0.05302
     Eigenvalues ---    0.05327   0.05330   0.05345   0.05355   0.05397
     Eigenvalues ---    0.05546   0.05549   0.05561   0.05673   0.07333
     Eigenvalues ---    0.08569   0.08951   0.09397   0.09471   0.09488
     Eigenvalues ---    0.09870   0.10811   0.11466   0.11681   0.12892
     Eigenvalues ---    0.12926   0.12966   0.13541   0.15336   0.15923
     Eigenvalues ---    0.15986   0.15993   0.15997   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16004   0.16007
     Eigenvalues ---    0.16008   0.16012   0.16019   0.16046   0.16077
     Eigenvalues ---    0.16117   0.16381   0.18369   0.19894   0.20302
     Eigenvalues ---    0.20936   0.22089   0.22755   0.23005   0.23267
     Eigenvalues ---    0.23449   0.23493   0.24042   0.24308   0.24899
     Eigenvalues ---    0.25070   0.27390   0.27447   0.28063   0.31928
     Eigenvalues ---    0.32026   0.32414   0.33710   0.33719   0.33778
     Eigenvalues ---    0.33794   0.33874   0.33908   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34210   0.34237
     Eigenvalues ---    0.34320   0.34546   0.35724   0.36135   0.36240
     Eigenvalues ---    0.36324   0.36359   0.36408   0.39259   0.39314
     Eigenvalues ---    0.40331   0.42557   0.42815   0.43033   0.45247
     Eigenvalues ---    0.45417   0.45546   0.45578   0.45663   0.46394
     Eigenvalues ---    0.49066   0.49395   0.49765   0.52361   0.52928
     Eigenvalues ---    0.54338   0.54762   0.561031000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-2.36837015D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.37378   -0.11890   -0.48107   -0.02898    0.25517
 Iteration  1 RMS(Cart)=  0.00923958 RMS(Int)=  0.00002593
 Iteration  2 RMS(Cart)=  0.00003729 RMS(Int)=  0.00001123
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00001123
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00002   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00002   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00003   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00001   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93551  -0.00003  -0.00010  -0.00004  -0.00014   2.93537
    R2        2.06956   0.00000   0.00000   0.00000   0.00001   2.06956
    R3        2.07176   0.00000  -0.00001   0.00001   0.00000   2.07176
    R4        2.07390   0.00000  -0.00001   0.00001  -0.00001   2.07389
    R5        2.84060   0.00003   0.00004  -0.00001   0.00002   2.84062
    R6        2.07023   0.00000  -0.00001   0.00001   0.00000   2.07023
    R7        2.07606   0.00000   0.00004   0.00000   0.00004   2.07610
    R8        2.61968   0.00001   0.00013  -0.00001   0.00012   2.61979
    R9        2.64848   0.00005  -0.00019   0.00011  -0.00008   2.64841
   R10        2.67029  -0.00003   0.00003   0.00002   0.00005   2.67034
   R11        2.04015  -0.00001  -0.00003   0.00000  -0.00003   2.04012
   R12        2.58356   0.00000   0.00014  -0.00008   0.00005   2.58362
   R13        1.91690   0.00000  -0.00001   0.00001  -0.00001   1.91689
   R14        2.55019   0.00001  -0.00016   0.00003  -0.00013   2.55006
   R15        2.03922   0.00000  -0.00001   0.00000  -0.00001   2.03921
   R16        4.60450   0.00011   0.00289   0.00014   0.00302   4.60752
   R17        2.93457   0.00002   0.00024  -0.00003   0.00020   2.93477
   R18        2.07182  -0.00001  -0.00001  -0.00001  -0.00001   2.07181
   R19        2.06991   0.00000   0.00000   0.00000  -0.00001   2.06990
   R20        2.07309  -0.00001  -0.00002   0.00000  -0.00001   2.07308
   R21        2.84264   0.00000   0.00000  -0.00005  -0.00004   2.84260
   R22        2.07091   0.00000  -0.00004   0.00000  -0.00004   2.07087
   R23        2.07560  -0.00001  -0.00002   0.00002  -0.00001   2.07559
   R24        2.61856   0.00001   0.00023  -0.00002   0.00021   2.61877
   R25        2.64752   0.00008  -0.00031   0.00022  -0.00009   2.64743
   R26        2.67158   0.00000  -0.00002  -0.00002  -0.00003   2.67155
   R27        2.03890  -0.00002  -0.00007  -0.00002  -0.00009   2.03881
   R28        2.58449  -0.00005   0.00013  -0.00012   0.00001   2.58450
   R29        1.91719   0.00000  -0.00002   0.00001  -0.00002   1.91717
   R30        2.54989  -0.00001  -0.00023   0.00007  -0.00016   2.54973
   R31        2.03898   0.00000  -0.00001   0.00000  -0.00002   2.03897
   R32        4.60700   0.00003   0.00330  -0.00025   0.00307   4.61006
   R33        2.91609  -0.00002   0.00006  -0.00003   0.00002   2.91611
   R34        2.07307  -0.00001  -0.00001   0.00000   0.00000   2.07307
   R35        2.07343   0.00000  -0.00002   0.00000  -0.00002   2.07341
   R36        2.06833   0.00001   0.00000   0.00001   0.00001   2.06833
   R37        2.84533   0.00001  -0.00007   0.00005  -0.00001   2.84532
   R38        2.07817   0.00001   0.00002   0.00000   0.00002   2.07820
   R39        2.07813   0.00000   0.00001   0.00001   0.00002   2.07815
   R40        2.61862   0.00011   0.00036   0.00001   0.00038   2.61900
   R41        2.65095  -0.00016  -0.00055  -0.00009  -0.00065   2.65030
   R42        2.67415  -0.00009  -0.00039   0.00000  -0.00038   2.67377
   R43        2.03899   0.00000  -0.00003   0.00002  -0.00001   2.03897
   R44        2.58323   0.00010   0.00033   0.00010   0.00042   2.58365
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54928  -0.00004  -0.00015  -0.00003  -0.00018   2.54909
   R47        2.03916  -0.00001  -0.00004   0.00000  -0.00004   2.03911
   R48        4.60311  -0.00010   0.00227  -0.00107   0.00121   4.60431
   R49        1.84996  -0.00002   0.00003   0.00002   0.00005   1.85001
   R50        1.84991   0.00003  -0.00018   0.00015  -0.00004   1.84987
   R51        4.51995  -0.00004  -0.00679   0.00073  -0.00606   4.51389
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    A2        1.94078   0.00000   0.00015   0.00000   0.00015   1.94093
    A3        1.95266   0.00000   0.00004   0.00002   0.00006   1.95272
    A4        1.88606   0.00000   0.00002  -0.00002   0.00000   1.88606
    A5        1.87673   0.00000  -0.00003  -0.00002  -0.00005   1.87669
    A6        1.88821   0.00000  -0.00001  -0.00004  -0.00005   1.88817
    A7        1.96998   0.00005   0.00038  -0.00004   0.00031   1.97029
    A8        1.91050  -0.00002   0.00000   0.00000   0.00001   1.91051
    A9        1.91223  -0.00001  -0.00016   0.00006  -0.00010   1.91213
   A10        1.89154  -0.00001  -0.00017   0.00007  -0.00009   1.89145
   A11        1.91951  -0.00002  -0.00009  -0.00006  -0.00015   1.91936
   A12        1.85650   0.00001   0.00003  -0.00003   0.00000   1.85650
   A13        2.30459   0.00008  -0.00009   0.00029   0.00020   2.30479
   A14        2.15262  -0.00007   0.00010  -0.00031  -0.00022   2.15240
   A15        1.82504  -0.00001   0.00000   0.00002   0.00002   1.82506
   A16        1.92344   0.00001  -0.00006   0.00001  -0.00006   1.92338
   A17        2.22174   0.00000   0.00003  -0.00005  -0.00002   2.22172
   A18        2.13774  -0.00001   0.00001   0.00005   0.00006   2.13780
   A19        1.90818  -0.00002   0.00005  -0.00008  -0.00003   1.90814
   A20        2.18368   0.00000   0.00011  -0.00001   0.00010   2.18377
   A21        2.19129   0.00002  -0.00015   0.00008  -0.00007   2.19122
   A22        1.92198   0.00001  -0.00004   0.00010   0.00006   1.92204
   A23        2.15863  -0.00001  -0.00017  -0.00003  -0.00020   2.15843
   A24        2.20256  -0.00001   0.00021  -0.00007   0.00015   2.20271
   A25        1.84612   0.00000   0.00006  -0.00006   0.00001   1.84612
   A26        2.16069   0.00030  -0.00033  -0.00011  -0.00044   2.16024
   A27        2.26937  -0.00030   0.00018   0.00007   0.00024   2.26961
   A28        1.93953  -0.00002  -0.00004  -0.00005  -0.00009   1.93944
   A29        1.91771   0.00000  -0.00003  -0.00002  -0.00004   1.91767
   A30        1.94942   0.00001  -0.00012   0.00009  -0.00003   1.94939
   A31        1.88683   0.00001   0.00005   0.00001   0.00006   1.88689
   A32        1.88801   0.00001   0.00013  -0.00003   0.00010   1.88810
   A33        1.88022   0.00000   0.00002  -0.00001   0.00001   1.88023
   A34        1.97320  -0.00001  -0.00037   0.00007  -0.00027   1.97293
   A35        1.90725  -0.00001   0.00001  -0.00001  -0.00001   1.90723
   A36        1.91265   0.00002  -0.00019   0.00009  -0.00011   1.91255
   A37        1.89371   0.00001   0.00017   0.00001   0.00017   1.89387
   A38        1.91771  -0.00001   0.00028  -0.00015   0.00012   1.91783
   A39        1.85549   0.00000   0.00013  -0.00001   0.00013   1.85562
   A40        2.29830   0.00015   0.00008   0.00047   0.00055   2.29885
   A41        2.15914  -0.00015  -0.00014  -0.00049  -0.00063   2.15851
   A42        1.82498  -0.00001   0.00001   0.00004   0.00005   1.82503
   A43        1.92387   0.00000  -0.00014   0.00002  -0.00011   1.92376
   A44        2.22342   0.00000  -0.00013  -0.00001  -0.00014   2.22328
   A45        2.13583   0.00000   0.00026  -0.00002   0.00024   2.13606
   A46        1.90866  -0.00002   0.00008  -0.00015  -0.00007   1.90859
   A47        2.18395   0.00000   0.00012  -0.00003   0.00009   2.18404
   A48        2.19055   0.00003  -0.00021   0.00018  -0.00003   2.19052
   A49        1.92161   0.00004  -0.00008   0.00016   0.00009   1.92170
   A50        2.15554  -0.00001   0.00001  -0.00002  -0.00002   2.15553
   A51        2.20603  -0.00002   0.00007  -0.00014  -0.00007   2.20596
   A52        1.84565   0.00000   0.00013  -0.00007   0.00005   1.84570
   A53        2.08244  -0.00002   0.00006   0.00117   0.00123   2.08366
   A54        2.35045   0.00002   0.00001  -0.00089  -0.00088   2.34956
   A55        1.94521   0.00000   0.00001   0.00003   0.00004   1.94525
   A56        1.94550   0.00001   0.00000   0.00000   0.00000   1.94550
   A57        1.91766  -0.00001  -0.00016   0.00004  -0.00011   1.91755
   A58        1.89819   0.00000   0.00010  -0.00003   0.00006   1.89825
   A59        1.87740   0.00000   0.00002  -0.00004  -0.00002   1.87738
   A60        1.87734   0.00000   0.00003  -0.00001   0.00003   1.87737
   A61        1.97247   0.00002  -0.00001   0.00005   0.00006   1.97253
   A62        1.90953  -0.00001  -0.00010  -0.00003  -0.00014   1.90939
   A63        1.90800   0.00000  -0.00006   0.00006   0.00001   1.90800
   A64        1.90761   0.00000   0.00006   0.00000   0.00006   1.90767
   A65        1.90631  -0.00001   0.00024  -0.00003   0.00020   1.90652
   A66        1.85631   0.00000  -0.00015  -0.00006  -0.00021   1.85610
   A67        2.30925  -0.00009  -0.00087  -0.00013  -0.00098   2.30827
   A68        2.14946   0.00008   0.00079   0.00014   0.00092   2.15038
   A69        1.82447   0.00001   0.00007  -0.00001   0.00006   1.82453
   A70        1.92351  -0.00002  -0.00013  -0.00001  -0.00015   1.92337
   A71        2.22268  -0.00001  -0.00012  -0.00011  -0.00023   2.22246
   A72        2.13690   0.00004   0.00025   0.00012   0.00038   2.13727
   A73        1.90866   0.00000   0.00001   0.00006   0.00007   1.90873
   A74        2.18394   0.00004   0.00020   0.00013   0.00033   2.18427
   A75        2.19058  -0.00004  -0.00021  -0.00018  -0.00040   2.19018
   A76        1.92239  -0.00002  -0.00015  -0.00008  -0.00022   1.92217
   A77        2.15524  -0.00002  -0.00014  -0.00003  -0.00018   2.15506
   A78        2.20556   0.00004   0.00029   0.00011   0.00040   2.20596
   A79        1.84575   0.00003   0.00019   0.00004   0.00023   1.84598
   A80        2.07123   0.00005  -0.00072  -0.00085  -0.00154   2.06969
   A81        2.36594  -0.00008   0.00057   0.00086   0.00140   2.36734
   A82        1.89708   0.00003  -0.00039   0.00003  -0.00034   1.89675
   A83        2.20047  -0.00026  -0.00183  -0.00108  -0.00288   2.19759
   A84        2.18403   0.00023   0.00212   0.00105   0.00319   2.18723
   A85        1.82783  -0.00018  -0.00038  -0.00006  -0.00048   1.82735
   A86        1.87062   0.00007   0.00162   0.00116   0.00275   1.87337
   A87        1.90818   0.00005  -0.00069  -0.00001  -0.00065   1.90753
   A88        1.96670   0.00004  -0.00167  -0.00200  -0.00361   1.96309
   A89        1.88294   0.00010   0.00199   0.00143   0.00339   1.88633
   A90        1.99933  -0.00009  -0.00085  -0.00047  -0.00134   1.99798
    D1        3.12579   0.00000  -0.00029   0.00012  -0.00016   3.12563
    D2        1.01750  -0.00001  -0.00032   0.00006  -0.00026   1.01723
    D3       -1.01204   0.00000  -0.00027   0.00006  -0.00021  -1.01225
    D4        1.03893   0.00000  -0.00029   0.00011  -0.00018   1.03876
    D5       -1.06936  -0.00001  -0.00032   0.00004  -0.00027  -1.06964
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    D7       -1.07462   0.00001  -0.00041   0.00015  -0.00026  -1.07488
    D8        3.10027   0.00000  -0.00044   0.00008  -0.00036   3.09991
    D9        1.07074   0.00000  -0.00039   0.00009  -0.00031   1.07043
   D10       -1.83114   0.00000  -0.00228  -0.00104  -0.00332  -1.83446
   D11        1.25620   0.00000  -0.00223  -0.00102  -0.00325   1.25295
   D12        0.28793   0.00000  -0.00216  -0.00101  -0.00317   0.28476
   D13       -2.90791   0.00000  -0.00210  -0.00099  -0.00310  -2.91101
   D14        2.31075  -0.00001  -0.00227  -0.00104  -0.00331   2.30744
   D15       -0.88510  -0.00001  -0.00221  -0.00102  -0.00323  -0.88833
   D16        3.08940  -0.00001   0.00025  -0.00033  -0.00009   3.08931
   D17       -0.07656   0.00001  -0.00086   0.00013  -0.00073  -0.07729
   D18       -0.00536  -0.00001   0.00020  -0.00034  -0.00015  -0.00551
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   D20       -3.09805  -0.00001  -0.00017  -0.00014  -0.00030  -3.09836
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   D26       -3.11177   0.00000   0.00085   0.00024   0.00108  -3.11068
   D27        0.14561   0.00003   0.00158   0.00106   0.00265   0.14827
   D28        0.00236   0.00002   0.00002   0.00055   0.00056   0.00292
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   D30        3.13434   0.00000  -0.00005   0.00021   0.00016   3.13450
   D31       -0.00091  -0.00001  -0.00031  -0.00044  -0.00075  -0.00166
   D32       -0.00553  -0.00003   0.00011  -0.00073  -0.00063  -0.00616
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   D34        3.12952  -0.00001   0.00037  -0.00006   0.00031   3.12983
   D35       -0.13777   0.00001  -0.00050  -0.00097  -0.00147  -0.13924
   D36        0.79327   0.00004  -0.00152   0.00101  -0.00051   0.79276
   D37        2.88606   0.00003  -0.00282  -0.00076  -0.00359   2.88247
   D38       -1.22059   0.00000  -0.00326  -0.00061  -0.00388  -1.22447
   D39       -2.20263   0.00004  -0.00055   0.00205   0.00150  -2.20112
   D40       -0.10983   0.00003  -0.00186   0.00028  -0.00158  -0.11141
   D41        2.06670   0.00000  -0.00230   0.00044  -0.00187   2.06483
   D42       -1.04714   0.00000   0.00006   0.00001   0.00008  -1.04707
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   D44        3.09045   0.00001   0.00009   0.00010   0.00019   3.09064
   D45       -3.13462   0.00000   0.00004   0.00004   0.00008  -3.13454
   D46       -1.02373   0.00000   0.00001   0.00009   0.00011  -1.02362
   D47        1.00297   0.00001   0.00007   0.00012   0.00019   1.00317
   D48        1.06303   0.00000   0.00012   0.00001   0.00012   1.06315
   D49       -3.10926   0.00000   0.00009   0.00006   0.00014  -3.10912
   D50       -1.08256   0.00001   0.00015   0.00009   0.00023  -1.08233
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   D52       -1.47866   0.00001   0.00247   0.00248   0.00494  -1.47372
   D53       -0.50419   0.00002   0.00093   0.00304   0.00397  -0.50023
   D54        2.68597   0.00002   0.00258   0.00244   0.00502   2.69099
   D55       -2.52604   0.00001   0.00052   0.00312   0.00365  -2.52239
   D56        0.66412   0.00001   0.00217   0.00253   0.00470   0.66882
   D57       -3.09997   0.00003   0.00163   0.00012   0.00173  -3.09824
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   D59       -0.00011   0.00003   0.00021   0.00062   0.00081   0.00069
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   D61        3.10467  -0.00001  -0.00131   0.00020  -0.00109   3.10357
   D62       -0.04370  -0.00003  -0.00225  -0.00036  -0.00261  -0.04631
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   D65       -0.00035  -0.00004  -0.00030  -0.00073  -0.00102  -0.00138
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   D68       -0.07803   0.00004   0.00241   0.00187   0.00430  -0.07373
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   D71       -3.13560   0.00001   0.00080   0.00038   0.00118  -3.13441
   D72        0.00473   0.00004   0.00085   0.00123   0.00208   0.00681
   D73        0.00070   0.00003   0.00027   0.00055   0.00081   0.00152
   D74       -3.03199  -0.00002  -0.00201  -0.00196  -0.00399  -3.03598
   D75       -3.13958   0.00000   0.00022  -0.00033  -0.00011  -3.13969
   D76        0.11092  -0.00005  -0.00206  -0.00285  -0.00492   0.10600
   D77       -0.06353  -0.00004  -0.00376  -0.00577  -0.00952  -0.07305
   D78       -2.09086  -0.00004  -0.00457  -0.00613  -0.01072  -2.10158
   D79        1.96784  -0.00003  -0.00376  -0.00516  -0.00896   1.95888
   D80        2.95781   0.00001  -0.00124  -0.00308  -0.00429   2.95351
   D81        0.93047   0.00001  -0.00205  -0.00343  -0.00549   0.92498
   D82       -1.29401   0.00002  -0.00124  -0.00247  -0.00373  -1.29774
   D83       -1.06360   0.00000  -0.00011  -0.00003  -0.00014  -1.06373
   D84        3.08978  -0.00001  -0.00011  -0.00005  -0.00015   3.08963
   D85        1.06344   0.00000   0.00016   0.00001   0.00017   1.06361
   D86        1.06088   0.00001   0.00003  -0.00004  -0.00003   1.06085
   D87       -1.06893   0.00000   0.00003  -0.00006  -0.00004  -1.06897
   D88       -3.09527   0.00001   0.00029  -0.00001   0.00028  -3.09499
   D89        3.14029   0.00000  -0.00004  -0.00003  -0.00007   3.14022
   D90        1.01049  -0.00001  -0.00004  -0.00005  -0.00008   1.01040
   D91       -1.01586   0.00000   0.00023   0.00001   0.00024  -1.01562
   D92        0.00808  -0.00001  -0.00085   0.00146   0.00062   0.00870
   D93       -3.13874  -0.00002  -0.00026   0.00124   0.00100  -3.13774
   D94        2.13895  -0.00001  -0.00094   0.00146   0.00052   2.13948
   D95       -1.00786  -0.00001  -0.00034   0.00124   0.00090  -1.00696
   D96       -2.11991  -0.00002  -0.00094   0.00137   0.00042  -2.11949
   D97        1.01646  -0.00002  -0.00035   0.00115   0.00080   1.01726
   D98        3.13610  -0.00001   0.00030   0.00024   0.00055   3.13665
   D99        0.00880   0.00000   0.00055  -0.00007   0.00048   0.00929
   D100      -0.00097  -0.00001  -0.00022   0.00043   0.00022  -0.00075
   D101      -3.12827   0.00000   0.00004   0.00012   0.00015  -3.12812
   D102      -3.13663   0.00001  -0.00037  -0.00009  -0.00047  -3.13710
   D103       0.00398   0.00000  -0.00102   0.00017  -0.00086   0.00312
   D104       0.00098   0.00001   0.00008  -0.00026  -0.00019   0.00079
   D105       3.14158   0.00000  -0.00058   0.00001  -0.00057   3.14101
   D106       0.00062   0.00000   0.00028  -0.00045  -0.00017   0.00045
   D107      -3.11975  -0.00001  -0.00167  -0.00259  -0.00428  -3.12403
   D108       3.12875  -0.00001   0.00004  -0.00016  -0.00011   3.12863
   D109       0.00838  -0.00001  -0.00191  -0.00230  -0.00422   0.00416
   D110      -0.00064  -0.00001   0.00010  -0.00001   0.00009  -0.00055
   D111      -3.14074  -0.00001  -0.00027   0.00017  -0.00010  -3.14083
   D112      -3.14123   0.00000   0.00075  -0.00028   0.00047  -3.14076
   D113       0.00185   0.00000   0.00039  -0.00010   0.00029   0.00213
   D114       0.00002   0.00000  -0.00023   0.00027   0.00005   0.00007
   D115       3.11502   0.00002   0.00222   0.00292   0.00515   3.12016
   D116       3.14007   0.00000   0.00015   0.00009   0.00024   3.14031
   D117      -0.02812   0.00001   0.00260   0.00274   0.00534  -0.02278
   D118      -0.95347  -0.00004  -0.00029  -0.00330  -0.00357  -0.95704
   D119       1.04813  -0.00020  -0.00072  -0.00373  -0.00442   1.04370
   D120      -3.07364  -0.00010  -0.00004  -0.00383  -0.00388  -3.07751
   D121       2.21730  -0.00005  -0.00298  -0.00622  -0.00919   2.20811
   D122      -2.06429  -0.00021  -0.00341  -0.00665  -0.01004  -2.07433
   D123       0.09713  -0.00011  -0.00273  -0.00675  -0.00949   0.08764
   D124      -0.80081   0.00006   0.01119   0.00297   0.01418  -0.78663
   D125      -2.77907   0.00020   0.01099   0.00230   0.01330  -2.76576
   D126       1.29864   0.00013   0.01224   0.00414   0.01635   1.31498
   D127       2.27309  -0.00013   0.01079   0.00277   0.01358   2.28667
   D128       0.29484   0.00001   0.01059   0.00209   0.01270   0.30754
   D129      -1.91064  -0.00006   0.01184   0.00393   0.01574  -1.89490
         Item               Value     Threshold  Converged?
 Maximum Force            0.000301     0.000450     YES
 RMS     Force            0.000054     0.000300     YES
 Maximum Displacement     0.050853     0.001800     NO 
 RMS     Displacement     0.009232     0.001200     NO 
 Predicted change in Energy=-5.251955D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.310119   -3.148361    1.607147
      3          6           0       -2.049784   -2.722511    0.907299
      4          6           0       -1.802972   -1.754087   -0.053514
      5          7           0       -0.789154   -3.263102    1.194892
      6          6           0        0.157074   -2.634352    0.434277
      7          7           0       -0.421318   -1.695998   -0.344138
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.714604    3.915829    1.329813
     10          6           0       -1.750290    3.381101    0.306633
     11          6           0       -1.403909    2.086465   -0.046006
     12          7           0       -0.934574    4.193851   -0.491322
     13          6           0       -0.142407    3.405803   -1.279957
     14          7           0       -0.396895    2.103022   -1.038104
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.876420    0.103589    1.046965
     17          6           0        4.868052    0.006026   -0.066919
     18          6           0        3.482982    0.053354   -0.076904
     19          7           0        5.224302   -0.161315   -1.413036
     20          6           0        4.092710   -0.208798   -2.178872
     21          7           0        2.999053   -0.080890   -1.399677
     22          1           0       -4.326131   -2.971523    3.531418
     23          1           0       -3.341132   -1.553700    3.124685
     24          1           0       -2.566224   -3.050633    3.686817
     25          1           0       -4.165803   -2.758429    1.045084
     26          1           0       -3.399131   -4.243180    1.586624
     27          1           0       -2.527401   -1.128723   -0.553139
     28          1           0       -0.612019   -4.010419    1.857536
     29          1           0        1.208208   -2.876303    0.466582
     30          1           0       -1.604572    3.299868    3.126856
     31          1           0       -2.793339    4.587186    3.406180
     32          1           0       -1.255788    4.964359    2.613245
     33          1           0       -3.517287    3.182670    1.467965
     34          1           0       -3.192734    4.829233    0.951035
     35          1           0       -1.803866    1.168715    0.356203
     36          1           0       -0.939071    5.208358   -0.487718
     37          1           0        0.573788    3.797969   -1.985264
     38          1           0        4.633363    1.200929    2.487024
     39          1           0        4.580369   -0.570720    2.687103
     40          1           0        6.003052    0.343177    3.204233
     41          1           0        6.504088   -0.799429    1.049212
     42          1           0        6.551579    0.949331    0.851416
     43          1           0        2.826585    0.185318    0.769218
     44          1           0        6.174628   -0.234134   -1.761099
     45          1           0        4.104187   -0.332992   -3.250693
     46          8           0       -0.069261   -0.380371   -4.037945
     47          1           0       -0.082564   -1.245908   -4.495192
     48          1           0       -0.424124    0.300453   -4.645250
     49         20           0        0.592839   -0.001668   -1.774356
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553332   0.000000
     3  C    2.547314   1.503191   0.000000
     4  C    3.618346   2.640699   1.386334   0.000000
     5  N    3.263509   2.557026   1.401476   2.205328   0.000000
     6  C    4.417997   3.696114   2.258703   2.203313   1.367191
     7  N    4.624008   3.776512   2.296023   1.413083   2.227045
     8  C    6.995964   7.544283   7.159196   6.572373   7.724684
     9  C    6.825103   7.094669   6.684912   5.906997   7.433882
    10  C    6.832962   6.838003   6.140405   5.148071   6.771870
    11  C    6.006957   5.811192   4.944916   3.861236   5.525904
    12  N    8.095525   7.997178   7.143941   6.026919   7.646608
    13  C    8.132151   7.831146   6.780738   5.557527   7.142651
    14  N    6.958567   6.562108   5.459158   4.221820   5.825413
    15  C    9.117364   9.236430   8.018287   7.729497   7.090720
    16  C    9.871534   9.761224   8.416119   7.977160   7.469028
    17  C    9.220682   8.923852   7.500031   6.899329   6.654574
    18  C    8.024701   7.696313   6.267821   5.586475   5.555853
    19  N   10.021997   9.533116   8.053322   7.332653   7.251485
    20  C    9.458668   8.819119   7.319388   6.454776   6.674104
    21  N    8.207725   7.632563   6.147442   5.260341   5.586482
    22  H    1.095166   2.183201   3.482781   4.549749   4.249067
    23  H    1.096326   2.201551   2.819663   3.536530   3.627499
    24  H    1.097455   2.210872   2.846067   4.031583   3.068030
    25  H    2.178779   1.095517   2.120805   2.792596   3.417440
    26  H    2.182275   1.098623   2.143515   3.381326   2.815312
    27  H    4.026429   3.059154   2.213856   1.079585   3.260781
    28  H    3.320423   2.843516   2.151471   3.187713   1.014375
    29  H    5.286829   4.667996   3.291260   3.255315   2.160904
    30  H    6.208694   6.840911   6.433793   5.974661   6.889845
    31  H    7.266874   7.958786   7.760731   7.291232   8.398427
    32  H    7.917924   8.429041   7.913826   7.249036   8.361853
    33  H    6.049857   6.335949   6.110571   5.442917   7.004660
    34  H    7.775722   8.005390   7.637871   6.802989   8.445268
    35  H    4.945900   4.740338   3.937743   2.951379   4.623207
    36  H    8.966684   8.935607   8.128864   7.029260   8.638245
    37  H    9.101220   8.731647   7.600441   6.340818   7.863188
    38  H    8.913079   9.098869   7.909068   7.524152   7.141490
    39  H    8.240203   8.370803   7.194222   7.046870   6.189297
    40  H    9.853155  10.073564   8.917540   8.714669   7.948382
    41  H   10.261726  10.106801   8.768529   8.434134   7.699499
    42  H   10.798576  10.705854   9.352486   8.827565   8.470475
    43  H    7.205733   7.033824   5.679217   5.086352   5.014616
    44  H   10.981549  10.478465   8.997406   8.298687   8.149036
    45  H   10.072772   9.300368   7.801926   6.865565   7.231429
    46  O    8.169297   7.073330   5.819237   4.557251   6.017555
    47  H    8.377801   7.160655   5.936094   4.790256   6.078273
    48  H    8.779026   7.701672   6.527777   5.215974   6.851235
    49  Ca   6.807706   6.047258   4.645182   3.431061   4.622044
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349435   0.000000
     8  C    7.537478   6.839045   0.000000
     9  C    7.207869   6.289187   1.553015   0.000000
    10  C    6.311894   5.288347   2.550139   1.504239   0.000000
    11  C    4.995343   3.919362   3.529744   2.637683   1.385791
    12  N    6.976588   5.914002   3.379954   2.561705   1.400958
    13  C    6.285838   5.194413   4.484753   3.699625   2.259019
    14  N    4.991744   3.861961   4.596791   3.776913   2.296406
    15  C    6.180241   6.597547   8.270198   8.803806   7.926410
    16  C    6.370450   6.695908   9.074626   9.403131   8.334079
    17  C    5.423662   5.563377   8.551227   8.644888   7.438624
    18  C    4.306592   4.286631   7.453113   7.436911   6.213545
    19  N    5.933404   5.947337   9.427306   9.336625   8.009426
    20  C    5.310470   5.094552   9.000286   8.698445   7.294228
    21  N    4.237971   3.927044   7.788665   7.487974   6.119897
    22  H    5.459404   5.647518   7.578986   7.408083   7.575621
    23  H    4.543517   4.536331   5.921098   5.790496   5.901226
    24  H    4.262471   4.762799   7.344196   7.355886   7.311538
    25  H    4.367579   4.132780   7.468045   6.836137   6.638814
    26  H    4.069745   4.368449   8.631444   8.191701   7.904855
    27  H    3.232385   2.191135   6.269299   5.387769   4.656353
    28  H    2.123848   3.200043   8.385500   8.217345   7.637770
    29  H    1.079105   2.169272   8.110133   7.890923   6.923395
    30  H    6.750432   6.197303   1.096352   2.200214   2.825153
    31  H    8.347919   7.692190   1.095344   2.183626   3.485655
    32  H    8.030223   7.335040   1.097027   2.207885   2.841073
    33  H    6.957527   6.055589   2.176334   1.095859   2.123758
    34  H    8.197155   7.206723   2.182102   1.098357   2.143125
    35  H    4.279568   3.257069   3.846415   3.053521   2.213590
    36  H    7.972434   6.925230   3.520051   2.850713   2.151263
    37  H    6.884953   5.819554   5.384182   4.670883   3.290578
    38  H    6.241820   6.477458   7.328325   7.918487   7.089307
    39  H    5.375811   5.955799   8.170006   8.671101   7.833311
    40  H    7.121362   7.617198   8.943195   9.605978   8.816994
    41  H    6.635486   7.120850  10.045377  10.358411   9.282403
    42  H    7.342104   7.553040   9.378670   9.741208   8.667833
    43  H    3.897308   3.915071   6.607403   6.703414   5.601321
    44  H    6.840444   6.902994  10.354804  10.285639   8.952640
    45  H    5.869835   5.548517   9.688526   9.248212   7.792558
    46  O    5.013225   3.936881   8.388870   7.366681   5.987477
    47  H    5.126877   4.189103   9.240396   8.215951   6.873722
    48  H    5.895122   4.741876   8.477317   7.349736   5.980824
    49  Ca   3.463954   2.438195   6.686849   5.993482   4.611279
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204463   0.000000
    13  C    2.203333   1.367660   0.000000
    14  N    1.413722   2.227024   1.349257   0.000000
    15  C    7.306558   7.864313   7.239039   6.856680   0.000000
    16  C    7.624276   8.092355   7.248825   6.906500   1.543138
    17  C    6.608038   7.168575   6.175326   5.749806   2.542710
    18  C    5.293034   6.068794   5.082293   4.492048   3.066484
    19  N    7.131233   7.599263   6.445433   6.071710   3.873692
    20  C    6.326941   6.892368   5.640000   5.177106   4.776652
    21  N    5.090769   5.879791   4.694692   4.053724   4.449738
    22  H    6.849860   8.889751   9.017936   7.878479  10.150097
    23  H    5.201626   7.204261   7.364061   6.274470   8.788694
    24  H    6.455596   8.520661   8.498782   7.320589   8.566414
    25  H    5.682564   7.818924   7.719540   6.494463   9.968903
    26  H    6.834530   9.031910   8.793776   7.495126   9.776413
    27  H    3.443378   5.556142   5.174784   3.901080   8.428464
    28  H    6.436036   8.539977   8.066272   6.767952   7.268213
    29  H    5.631604   7.449575   6.658785   5.443723   5.475690
    30  H    3.402890   3.786728   4.644260   4.498646   7.500971
    31  H    4.483493   4.335925   5.512077   5.627227   9.155143
    32  H    3.921202   3.214840   4.338864   4.717764   7.999984
    33  H    2.821372   3.395835   4.357831   4.145223   9.263853
    34  H    3.422975   2.753795   4.038313   4.382421   9.684399
    35  H    1.078890   3.259665   3.231413   2.190112   7.385179
    36  H    3.187067   1.014523   2.124034   3.199998   8.417431
    37  H    3.255957   2.159570   1.078975   2.170756   7.319186
    38  H    6.606744   6.987850   6.469899   6.208366   1.097022
    39  H    7.095217   7.950982   7.338591   6.767513   1.097199
    40  H    8.274430   8.753027   8.200873   7.877424   1.094516
    41  H    8.489070   9.090643   8.202738   7.772045   2.172109
    42  H    8.086300   8.268758   7.442208   7.292640   2.171072
    43  H    4.709144   5.639470   4.835862   4.163512   2.923217
    44  H    8.109313   8.471136   7.306543   7.012128   4.332902
    45  H    6.816371   7.314066   5.991323   5.575792   5.828170
    46  O    4.878744   5.852419   4.684758   3.908149   8.389666
    47  H    5.713661   6.807928   5.655063   4.823443   8.862738
    48  H    5.030195   5.716138   4.587784   4.032555   9.059109
    49  Ca   3.366674   4.645594   3.520778   2.439541   6.266833
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505677   0.000000
    18  C    2.644645   1.385914   0.000000
    19  N    2.558718   1.402479   2.205341   0.000000
    20  C    3.699356   2.260011   2.204260   1.367209   0.000000
    21  N    3.781446   2.297162   1.414899   2.226742   1.348922
    22  H   10.941703  10.312460   9.118778  11.115560  10.541203
    23  H    9.593060   8.944819   7.707226   9.792666   9.230303
    24  H    9.391281   8.871423   7.771308   9.749305   9.317926
    25  H   10.442098   9.512587   8.226111  10.047957   9.224834
    26  H   10.257752   9.441201   8.281969  10.001159   9.304993
    27  H    8.643098   7.497786   6.144007   7.859021   6.878601
    28  H    7.725408   7.061624   6.084845   7.718477   7.271822
    29  H    5.568555   4.689019   3.748715   5.199339   4.736493
    30  H    8.396867   7.933753   6.832798   8.900782   8.539350
    31  H   10.041577   9.578432   8.489978  10.490743  10.080275
    32  H    8.772041   8.322846   7.335585   9.191031   8.850558
    33  H    9.894429   9.097299   7.821957   9.792742   9.094699
    34  H   10.226948   9.448588   8.272295  10.066822   9.394454
    35  H    7.784500   6.785674   5.420552   7.368470   6.564584
    36  H    8.652447   7.807945   6.804218   8.226590   7.584484
    37  H    7.138681   6.041488   5.111496   6.134383   5.336148
    38  H    2.196159   2.829399   3.035462   4.173175   4.904103
    39  H    2.196472   2.828433   3.038660   4.170539   4.903724
    40  H    2.174222   3.478841   4.147362   4.709580   5.738633
    41  H    1.099734   2.138018   3.335035   2.847403   4.072360
    42  H    1.099708   2.137154   3.328789   2.850077   4.070620
    43  H    3.063546   2.213336   1.078978   3.260588   3.232589
    44  H    2.843978   2.152920   3.188121   1.014677   2.123572
    45  H    4.669184   3.291632   3.257007   2.158962   1.079053
    46  O    7.838472   6.347866   5.338201   5.912693   4.561534
    47  H    8.249009   6.759108   5.824301   6.232083   4.886088
    48  H    8.493346   7.003923   6.016338   6.524198   5.171475
    49  Ca   5.990589   4.603568   3.352208   4.648278   3.529254
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.291382   0.000000
    23  H    7.926978   1.773662   0.000000
    24  H    8.103339   1.768525   1.776874   0.000000
    25  H    8.030021   2.500594   2.540905   3.102062   0.000000
    26  H    8.196305   2.501732   3.098758   2.554744   1.756570
    27  H    5.688258   4.828555   3.790667   4.655370   2.809737
    28  H    6.252237   4.204261   3.884481   2.843655   3.854470
    29  H    3.808461   6.327021   5.432429   4.964538   5.406344
    30  H    7.287824   6.848423   5.154878   6.447262   6.899032
    31  H    8.856580   7.713574   6.171693   7.646346   7.836868
    32  H    7.724102   8.558520   6.862603   8.192062   8.400522
    33  H    7.831787   6.541113   5.020852   6.684451   5.991332
    34  H    8.244597   8.294261   6.744525   8.364765   7.650381
    35  H    5.264282   5.795289   4.176030   5.429279   4.634195
    36  H    6.657074   9.722966   8.033977   9.396025   8.731035
    37  H    4.611981  10.013441   8.371293   9.430563   8.639044
    38  H    4.406867   9.938443   8.460920   8.446853   9.756077
    39  H    4.409338   9.262962   7.994242   7.630412   9.163942
    40  H    5.513605  10.852940   9.535106   9.229481  10.848387
    41  H    4.335738  11.321350  10.089840   9.710583  10.848238
    42  H    4.330037  11.869292  10.454600  10.352466  11.342279
    43  H    2.191966   8.291969   6.827382   6.932975   7.591788
    44  H    3.199748  12.073523  10.777840  10.677778  11.007781
    45  H    2.170515  11.136837   9.877669  10.000450   9.629599
    46  O    4.057671   9.062575   7.961477   8.546173   6.947950
    47  H    4.520603   9.241865   8.293102   8.739043   7.046646
    48  H    4.732580   9.632724   8.504041   9.232643   7.465709
    49  Ca   2.436498   7.820968   6.471904   7.007159   6.180101
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.877930   0.000000
    28  H    2.809905   4.217134   0.000000
    29  H    4.934615   4.248370   2.556208   0.000000
    30  H    7.905083   5.831500   7.485761   7.289298   0.000000
    31  H    9.036213   6.958344   9.004181   8.964223   1.774368
    32  H    9.509293   6.983454   9.029516   8.494434   1.776507
    33  H    7.427738   4.863419   7.767424   7.748821   2.534588
    34  H    9.096992   6.180813   9.253177   8.886972   3.097646
    35  H    5.774722   2.574612   5.522493   5.044497   3.501149
    36  H    9.984306   6.533426   9.518036   8.419218   4.141300
    37  H    9.654147   5.995052   8.783175   7.138623   5.579168
    38  H    9.745256   8.120740   7.420811   5.695410   6.612621
    39  H    8.852708   7.831407   6.283359   4.649504   7.309468
    40  H   10.585480   9.436788   8.032842   6.391425   8.162349
    41  H   10.498665   9.178440   7.848746   5.718322   9.320472
    42  H   11.248082   9.419075   8.770891   6.582946   8.787801
    43  H    7.683703   5.669259   5.532869   3.476241   5.907117
    44  H   10.905804   8.830898   8.568163   6.050532   9.843638
    45  H    9.746229   7.203329   7.865117   5.354741   9.298426
    46  O    7.592438   4.329706   6.944676   5.305880   8.199738
    47  H    7.547963   4.640123   6.948381   5.379915   9.004232
    48  H    8.266288   4.817851   7.804174   6.235953   8.414010
    49  Ca   6.724763   3.535184   5.541877   3.696486   6.304809
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770612   0.000000
    33  H    2.500689   3.098461   0.000000
    34  H    2.499168   2.555965   1.756053   0.000000
    35  H    4.686935   4.449892   2.868421   3.960072   0.000000
    36  H    4.357362   3.126630   3.817762   2.700507   4.216490
    37  H    6.405317   5.084693   5.388904   4.885903   4.248374
    38  H    8.213860   6.990096   8.449786   8.761943   6.780808
    39  H    9.027328   8.043835   9.008123   9.622606   7.015496
    40  H    9.768771   8.625274  10.085346  10.476835   8.351094
    41  H   11.000595   9.791993  10.791684  11.212485   8.565977
    42  H   10.348349   8.954300  10.331990  10.488813   8.372983
    43  H    7.610097   6.550225   7.051035   7.604683   4.751709
    44  H   11.417983  10.068282  10.771937  10.988213   8.373012
    45  H   10.774878   9.548667   9.628733   9.876646   7.083073
    46  O    9.354797   8.614657   7.409399   7.860406   4.971625
    47  H   10.188473   9.511769   8.183452   8.731660   5.685888
    48  H    9.424160   8.667724   7.432781   7.713200   5.260428
    49  Ca   7.704657   6.879672   6.127462   6.715350   3.413689
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553544   0.000000
    38  H    7.480682   6.574658   0.000000
    39  H    8.598921   7.547791   1.783699   0.000000
    40  H    9.246273   8.267005   1.768099   1.768236   0.000000
    41  H    9.687945   8.093984   3.093275   2.536866   2.490121
    42  H    8.720231   7.203852   2.533391   3.092890   2.490794
    43  H    6.402420   5.070849   2.691983   2.706591   4.005517
    44  H    9.046930   6.904890   4.741461   4.737240   5.001725
    45  H    7.985928   5.579415   5.962746   5.961600   6.762320
    46  O    6.677916   4.699525   8.196975   8.178114   9.478694
    47  H    7.645326   5.671969   8.773730   8.589772   9.941885
    48  H    6.452734   4.505993   8.789674   8.920050  10.145187
    49  Ca   5.580910   3.805533   5.994283   6.010726   7.360412
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760551   0.000000
    43  H    3.817348   3.803427   0.000000
    44  H    2.885472   2.892735   4.217562   0.000000
    45  H    4.946339   4.945845   4.249776   2.552526   0.000000
    46  O    8.322481   8.337234   5.640455   6.647673   4.247314
    47  H    8.621122   8.798702   6.182683   6.903000   4.462183
    48  H    9.035307   8.904764   6.316394   7.221332   4.780339
    49  Ca   6.599380   6.580703   3.390332   5.586643   3.823468
                   46         47         48         49
    46  O    0.000000
    47  H    0.978983   0.000000
    48  H    0.978912   1.590727   0.000000
    49  Ca   2.388646   3.067125   3.060641   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.381298   -3.229714   -1.796614
      2          6           0        3.952172   -3.552711   -0.339094
      3          6           0        2.578983   -3.039531   -0.006558
      4          6           0        2.148873   -1.962997    0.753707
      5          7           0        1.401903   -3.602543   -0.518061
      6          6           0        0.326815   -2.882640   -0.076321
      7          7           0        0.740228   -1.862549    0.704370
      8          6           0        3.223301    3.631253   -2.524412
      9          6           0        3.545877    3.498365   -1.011091
     10          6           0        2.353342    3.094038   -0.188223
     11          6           0        1.891454    1.852209    0.217901
     12          7           0        1.402658    4.000257    0.299271
     13          6           0        0.423336    3.315651    0.964657
     14          7           0        0.683098    1.991897    0.938300
     15          6           0       -4.040309   -0.194215   -3.525376
     16          6           0       -4.999757   -0.201115   -2.316787
     17          6           0       -4.280798   -0.172733   -0.994155
     18          6           0       -2.934953   -0.133050   -0.665696
     19          7           0       -4.944679   -0.177868    0.241232
     20          6           0       -4.023592   -0.141583    1.250956
     21          7           0       -2.775489   -0.113226    0.740048
     22          1           0        5.391764   -3.610416   -1.979403
     23          1           0        4.387450   -2.148491   -1.977851
     24          1           0        3.714130   -3.696519   -2.532405
     25          1           0        4.666909   -3.104430    0.359728
     26          1           0        3.997234   -4.637984   -0.174395
     27          1           0        2.758369   -1.287497    1.334843
     28          1           0        1.358173   -4.421734   -1.114694
     29          1           0       -0.695732   -3.120263   -0.326122
     30          1           0        2.862449    2.681464   -2.936328
     31          1           0        4.126075    3.919513   -3.073668
     32          1           0        2.460173    4.397041   -2.710616
     33          1           0        4.333672    2.749119   -0.873549
     34          1           0        3.953583    4.447137   -0.636929
     35          1           0        2.342713    0.890973    0.027126
     36          1           0        1.441891    5.007204    0.181895
     37          1           0       -0.423231    3.792691    1.433638
     38          1           0       -3.420758    0.710980   -3.540698
     39          1           0       -3.382296   -1.072192   -3.520754
     40          1           0       -4.614953   -0.217000   -4.456628
     41          1           0       -5.639745   -1.094225   -2.363548
     42          1           0       -5.673096    0.665916   -2.381815
     43          1           0       -2.096313   -0.105883   -1.344030
     44          1           0       -5.951685   -0.203277    0.363145
     45          1           0       -4.287276   -0.138356    2.297291
     46          8           0       -0.413843   -0.118090    4.039638
     47          1           0       -0.535892   -0.923688    4.582339
     48          1           0       -0.186732    0.627453    4.631968
     49         20           0       -0.520321   -0.005097    1.656044
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1804338      0.1332344      0.1077862
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1876.6152310112 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12399 LenP2D=   47833.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001474    0.000482   -0.000786 Ang=  -0.20 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11934974     A.U. after    9 cycles
            NFock=  9  Conv=0.52D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12399 LenP2D=   47833.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000018265   -0.000026484    0.000021048
      3        6          -0.000089061    0.000116075   -0.000050650
      4        6           0.000074273   -0.000173919    0.000057480
      5        7           0.000098539   -0.000028658    0.000015512
      6        6           0.000122750    0.000041994    0.000057928
      7        7          -0.000319795    0.000157945   -0.000174637
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000027394    0.000063459    0.000007127
     10        6          -0.000101295   -0.000226248    0.000085113
     11        6          -0.000021081    0.000124622   -0.000026430
     12        7           0.000153978    0.000073684   -0.000082280
     13        6          -0.000098248    0.000057282   -0.000050995
     14        7           0.000047799   -0.000251012    0.000185253
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000003306    0.000012785    0.000029072
     17        6          -0.000042505    0.000016558    0.000002886
     18        6           0.000043692    0.000085314   -0.000028091
     19        7           0.000028349    0.000007097    0.000020885
     20        6          -0.000024683   -0.000191852   -0.000017348
     21        7          -0.000207064    0.000102738    0.000042639
     22        1           0.000003036    0.000004712    0.000007776
     23        1          -0.000000360    0.000001016   -0.000003174
     24        1           0.000004674    0.000000453    0.000005471
     25        1          -0.000006900   -0.000005147    0.000005536
     26        1          -0.000001192    0.000002192   -0.000007681
     27        1           0.000006249    0.000009892    0.000004723
     28        1          -0.000017565   -0.000005786   -0.000007702
     29        1           0.000005699    0.000008775   -0.000006852
     30        1           0.000000011    0.000003977   -0.000005586
     31        1          -0.000002426    0.000003218    0.000003211
     32        1           0.000001636   -0.000001030    0.000009310
     33        1           0.000006788   -0.000008924    0.000016007
     34        1          -0.000011489   -0.000013787   -0.000026973
     35        1           0.000021372   -0.000011192    0.000004676
     36        1          -0.000028399   -0.000002659    0.000001266
     37        1           0.000043230   -0.000007600    0.000035011
     38        1          -0.000002202   -0.000006955    0.000002334
     39        1          -0.000003811   -0.000002090    0.000006638
     40        1           0.000001164   -0.000004387    0.000003420
     41        1          -0.000002752   -0.000006393   -0.000000475
     42        1           0.000004711   -0.000004793   -0.000013415
     43        1           0.000000787    0.000007822    0.000002385
     44        1          -0.000004883   -0.000012004   -0.000014303
     45        1           0.000003505    0.000008912   -0.000002432
     46        8           0.000318085    0.000197921   -0.000424516
     47        1          -0.000187099   -0.000092901    0.000174208
     48        1          -0.000129092   -0.000027380   -0.000039583
     49       20           0.000270537   -0.000006297    0.000245593
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000424516 RMS     0.000088718

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000334873 RMS     0.000050393
 Search for a local minimum.
 Step number  38 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
                                                     38
 DE= -9.22D-06 DEPred=-5.25D-06 R= 1.75D+00
 TightC=F SS=  1.41D+00  RLast= 4.96D-02 DXNew= 3.6199D+00 1.4873D-01
 Trust test= 1.75D+00 RLast= 4.96D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00037   0.00125   0.00204   0.00230   0.00230
     Eigenvalues ---    0.00231   0.00329   0.00449   0.00687   0.00950
     Eigenvalues ---    0.01392   0.01483   0.01607   0.01716   0.01823
     Eigenvalues ---    0.01857   0.01887   0.01911   0.01995   0.02057
     Eigenvalues ---    0.02241   0.02276   0.02303   0.02563   0.02860
     Eigenvalues ---    0.02948   0.03272   0.03612   0.03922   0.04008
     Eigenvalues ---    0.04096   0.04172   0.04274   0.04596   0.04757
     Eigenvalues ---    0.05325   0.05329   0.05345   0.05348   0.05355
     Eigenvalues ---    0.05398   0.05547   0.05550   0.05567   0.07768
     Eigenvalues ---    0.08367   0.08944   0.09377   0.09470   0.09490
     Eigenvalues ---    0.09869   0.10846   0.11514   0.11708   0.12897
     Eigenvalues ---    0.12926   0.12968   0.14418   0.15390   0.15749
     Eigenvalues ---    0.15990   0.15993   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16003   0.16005   0.16007
     Eigenvalues ---    0.16011   0.16013   0.16020   0.16034   0.16062
     Eigenvalues ---    0.16117   0.16372   0.17859   0.19073   0.20635
     Eigenvalues ---    0.21133   0.22075   0.22771   0.23226   0.23449
     Eigenvalues ---    0.23463   0.23764   0.24126   0.24461   0.24709
     Eigenvalues ---    0.25033   0.27426   0.27454   0.28052   0.31932
     Eigenvalues ---    0.32025   0.32420   0.33710   0.33719   0.33780
     Eigenvalues ---    0.33794   0.33874   0.33908   0.34022   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34211   0.34237
     Eigenvalues ---    0.34320   0.34546   0.35724   0.36135   0.36241
     Eigenvalues ---    0.36324   0.36359   0.36408   0.39306   0.39370
     Eigenvalues ---    0.40346   0.42614   0.42740   0.43027   0.45200
     Eigenvalues ---    0.45413   0.45511   0.45578   0.45653   0.46797
     Eigenvalues ---    0.49070   0.49365   0.49754   0.52622   0.52974
     Eigenvalues ---    0.54339   0.54794   0.565701000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-2.37244541D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.04036   -0.92204   -0.39994    0.25299    0.02863
 Iteration  1 RMS(Cart)=  0.01507160 RMS(Int)=  0.00004578
 Iteration  2 RMS(Cart)=  0.00008849 RMS(Int)=  0.00000782
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000782
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00002   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00001   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00003   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93537   0.00000  -0.00016   0.00004  -0.00012   2.93525
    R2        2.06956   0.00000   0.00001  -0.00002   0.00000   2.06956
    R3        2.07176   0.00000   0.00000   0.00001   0.00000   2.07175
    R4        2.07389   0.00001   0.00000   0.00002   0.00001   2.07390
    R5        2.84062   0.00002   0.00004   0.00001   0.00004   2.84066
    R6        2.07023   0.00000  -0.00001   0.00001   0.00000   2.07022
    R7        2.07610   0.00000   0.00005  -0.00001   0.00004   2.07614
    R8        2.61979  -0.00003   0.00012  -0.00009   0.00003   2.61982
    R9        2.64841   0.00008  -0.00002   0.00009   0.00007   2.64848
   R10        2.67034  -0.00004  -0.00010   0.00003  -0.00008   2.67026
   R11        2.04012   0.00000  -0.00005   0.00001  -0.00005   2.04007
   R12        2.58362  -0.00002   0.00006  -0.00006   0.00000   2.58362
   R13        1.91689   0.00000  -0.00001  -0.00001  -0.00003   1.91686
   R14        2.55006   0.00004  -0.00009   0.00002  -0.00007   2.54999
   R15        2.03921   0.00000  -0.00001   0.00001   0.00001   2.03922
   R16        4.60752  -0.00007   0.00329  -0.00026   0.00302   4.61054
   R17        2.93477  -0.00002   0.00023  -0.00008   0.00014   2.93491
   R18        2.07181  -0.00001  -0.00001  -0.00001  -0.00003   2.07178
   R19        2.06990   0.00000  -0.00001   0.00001   0.00000   2.06990
   R20        2.07308   0.00000  -0.00001   0.00001   0.00000   2.07308
   R21        2.84260  -0.00002  -0.00006  -0.00002  -0.00007   2.84253
   R22        2.07087   0.00000  -0.00005   0.00001  -0.00004   2.07083
   R23        2.07559   0.00000  -0.00001   0.00003   0.00001   2.07561
   R24        2.61877  -0.00009   0.00019  -0.00019   0.00000   2.61877
   R25        2.64743   0.00013   0.00002   0.00019   0.00021   2.64764
   R26        2.67155  -0.00001  -0.00004   0.00003   0.00000   2.67154
   R27        2.03881   0.00000  -0.00010   0.00000  -0.00010   2.03871
   R28        2.58450  -0.00005  -0.00003  -0.00006  -0.00009   2.58442
   R29        1.91717   0.00000  -0.00002  -0.00002  -0.00004   1.91714
   R30        2.54973   0.00003  -0.00017   0.00001  -0.00016   2.54957
   R31        2.03897   0.00000  -0.00002   0.00002   0.00001   2.03897
   R32        4.61006  -0.00015   0.00301  -0.00057   0.00244   4.61251
   R33        2.91611  -0.00002  -0.00001  -0.00001  -0.00002   2.91608
   R34        2.07307   0.00000  -0.00001  -0.00001  -0.00001   2.07306
   R35        2.07341   0.00001  -0.00002   0.00001  -0.00001   2.07340
   R36        2.06833   0.00000   0.00001   0.00000   0.00001   2.06835
   R37        2.84532   0.00000  -0.00002  -0.00003  -0.00005   2.84527
   R38        2.07820   0.00000   0.00004   0.00001   0.00005   2.07824
   R39        2.07815   0.00000   0.00002   0.00000   0.00001   2.07816
   R40        2.61900  -0.00001   0.00047  -0.00009   0.00038   2.61938
   R41        2.65030   0.00000  -0.00082   0.00012  -0.00070   2.64960
   R42        2.67377   0.00000  -0.00051   0.00006  -0.00045   2.67332
   R43        2.03897   0.00000  -0.00002   0.00001  -0.00002   2.03896
   R44        2.58365   0.00000   0.00051  -0.00004   0.00047   2.58412
   R45        1.91746   0.00000   0.00001   0.00000   0.00001   1.91747
   R46        2.54909   0.00001  -0.00018   0.00002  -0.00016   2.54893
   R47        2.03911   0.00000  -0.00005   0.00000  -0.00004   2.03907
   R48        4.60431  -0.00019   0.00067  -0.00076  -0.00009   4.60422
   R49        1.85001   0.00000   0.00001   0.00004   0.00005   1.85006
   R50        1.84987   0.00005  -0.00009  -0.00010  -0.00019   1.84969
   R51        4.51389   0.00026  -0.00567   0.00105  -0.00462   4.50927
    A1        1.91689   0.00001  -0.00010   0.00003  -0.00008   1.91680
    A2        1.94093  -0.00001   0.00014  -0.00002   0.00013   1.94106
    A3        1.95272   0.00000   0.00006   0.00005   0.00012   1.95284
    A4        1.88606   0.00000  -0.00002   0.00000  -0.00003   1.88603
    A5        1.87669  -0.00001  -0.00003  -0.00005  -0.00009   1.87660
    A6        1.88817   0.00000  -0.00005  -0.00001  -0.00005   1.88811
    A7        1.97029   0.00000   0.00033  -0.00012   0.00019   1.97048
    A8        1.91051  -0.00001   0.00000  -0.00002  -0.00001   1.91050
    A9        1.91213   0.00001  -0.00007   0.00005  -0.00001   1.91213
   A10        1.89145   0.00001  -0.00006   0.00005   0.00000   1.89144
   A11        1.91936  -0.00001  -0.00020   0.00005  -0.00015   1.91922
   A12        1.85650   0.00000  -0.00002  -0.00001  -0.00003   1.85647
   A13        2.30479   0.00005   0.00036   0.00014   0.00050   2.30528
   A14        2.15240  -0.00004  -0.00039  -0.00007  -0.00046   2.15194
   A15        1.82506  -0.00001   0.00004  -0.00008  -0.00004   1.82502
   A16        1.92338   0.00002  -0.00004   0.00004   0.00000   1.92338
   A17        2.22172   0.00000   0.00004  -0.00003   0.00001   2.22173
   A18        2.13780  -0.00002  -0.00002  -0.00001  -0.00002   2.13778
   A19        1.90814  -0.00001  -0.00010   0.00009  -0.00001   1.90814
   A20        2.18377  -0.00001   0.00007  -0.00009  -0.00001   2.18376
   A21        2.19122   0.00002   0.00002  -0.00001   0.00001   2.19123
   A22        1.92204  -0.00001   0.00007  -0.00008  -0.00001   1.92202
   A23        2.15843   0.00002  -0.00020   0.00010  -0.00009   2.15833
   A24        2.20271  -0.00001   0.00013  -0.00002   0.00011   2.20282
   A25        1.84612   0.00001   0.00002   0.00003   0.00006   1.84618
   A26        2.16024   0.00033   0.00149   0.00032   0.00181   2.16205
   A27        2.26961  -0.00033  -0.00169  -0.00051  -0.00220   2.26741
   A28        1.93944  -0.00001  -0.00012   0.00001  -0.00011   1.93933
   A29        1.91767   0.00000  -0.00006   0.00000  -0.00006   1.91761
   A30        1.94939   0.00001  -0.00001   0.00009   0.00008   1.94947
   A31        1.88689   0.00000   0.00008  -0.00001   0.00008   1.88697
   A32        1.88810   0.00000   0.00011  -0.00004   0.00007   1.88817
   A33        1.88023  -0.00001   0.00000  -0.00006  -0.00006   1.88017
   A34        1.97293   0.00000  -0.00033   0.00008  -0.00023   1.97270
   A35        1.90723  -0.00001  -0.00006  -0.00001  -0.00008   1.90716
   A36        1.91255   0.00002  -0.00004   0.00005   0.00001   1.91256
   A37        1.89387   0.00001   0.00019  -0.00005   0.00013   1.89400
   A38        1.91783  -0.00001   0.00009  -0.00002   0.00007   1.91790
   A39        1.85562   0.00000   0.00019  -0.00007   0.00012   1.85574
   A40        2.29885   0.00008   0.00082   0.00012   0.00093   2.29978
   A41        2.15851  -0.00007  -0.00092   0.00001  -0.00090   2.15761
   A42        1.82503  -0.00001   0.00005  -0.00012  -0.00007   1.82495
   A43        1.92376   0.00002  -0.00012   0.00008  -0.00003   1.92373
   A44        2.22328   0.00001  -0.00011   0.00000  -0.00012   2.22317
   A45        2.13606  -0.00003   0.00021  -0.00008   0.00012   2.13619
   A46        1.90859  -0.00001  -0.00011   0.00012   0.00001   1.90860
   A47        2.18404  -0.00001   0.00006  -0.00012  -0.00006   2.18398
   A48        2.19052   0.00003   0.00004   0.00000   0.00004   2.19055
   A49        1.92170   0.00000   0.00013  -0.00013   0.00000   1.92170
   A50        2.15553   0.00001  -0.00002   0.00015   0.00013   2.15566
   A51        2.20596  -0.00001  -0.00011  -0.00002  -0.00013   2.20583
   A52        1.84570   0.00001   0.00005   0.00005   0.00009   1.84579
   A53        2.08366   0.00001   0.00085   0.00056   0.00139   2.08505
   A54        2.34956  -0.00002  -0.00054  -0.00045  -0.00098   2.34859
   A55        1.94525   0.00001   0.00006   0.00004   0.00010   1.94535
   A56        1.94550   0.00001   0.00003  -0.00002   0.00001   1.94552
   A57        1.91755   0.00000  -0.00015   0.00000  -0.00015   1.91741
   A58        1.89825  -0.00001   0.00006  -0.00003   0.00003   1.89829
   A59        1.87738   0.00000   0.00001   0.00001   0.00002   1.87740
   A60        1.87737   0.00000  -0.00002   0.00000  -0.00002   1.87735
   A61        1.97253   0.00000   0.00006  -0.00012  -0.00006   1.97248
   A62        1.90939   0.00001  -0.00013  -0.00002  -0.00016   1.90922
   A63        1.90800   0.00000   0.00002   0.00014   0.00017   1.90817
   A64        1.90767   0.00000   0.00010  -0.00009   0.00000   1.90767
   A65        1.90652  -0.00001   0.00019   0.00006   0.00025   1.90676
   A66        1.85610   0.00000  -0.00025   0.00005  -0.00020   1.85590
   A67        2.30827   0.00002  -0.00119   0.00007  -0.00112   2.30715
   A68        2.15038  -0.00003   0.00111  -0.00010   0.00101   2.15139
   A69        1.82453   0.00001   0.00008   0.00003   0.00011   1.82464
   A70        1.92337   0.00000  -0.00018   0.00003  -0.00015   1.92322
   A71        2.22246   0.00000  -0.00026   0.00000  -0.00026   2.22219
   A72        2.13727   0.00000   0.00044  -0.00004   0.00040   2.13768
   A73        1.90873  -0.00001   0.00010  -0.00008   0.00001   1.90875
   A74        2.18427   0.00002   0.00043   0.00002   0.00045   2.18472
   A75        2.19018  -0.00001  -0.00053   0.00006  -0.00047   2.18972
   A76        1.92217   0.00000  -0.00029   0.00009  -0.00020   1.92196
   A77        2.15506   0.00000  -0.00026   0.00004  -0.00022   2.15484
   A78        2.20596   0.00000   0.00055  -0.00013   0.00042   2.20638
   A79        1.84598   0.00000   0.00029  -0.00007   0.00022   1.84621
   A80        2.06969   0.00008  -0.00084  -0.00057  -0.00140   2.06829
   A81        2.36734  -0.00008   0.00060   0.00067   0.00126   2.36860
   A82        1.89675   0.00004  -0.00023  -0.00002  -0.00024   1.89650
   A83        2.19759  -0.00019  -0.00308  -0.00085  -0.00392   2.19367
   A84        2.18723   0.00015   0.00312   0.00074   0.00387   2.19109
   A85        1.82735  -0.00013  -0.00180  -0.00030  -0.00213   1.82521
   A86        1.87337   0.00004   0.00156   0.00084   0.00237   1.87574
   A87        1.90753   0.00002   0.00078  -0.00063   0.00018   1.90772
   A88        1.96309   0.00002  -0.00169  -0.00179  -0.00345   1.95964
   A89        1.88633   0.00009   0.00176   0.00222   0.00397   1.89030
   A90        1.99798  -0.00005  -0.00066  -0.00037  -0.00104   1.99694
    D1        3.12563   0.00000  -0.00009  -0.00009  -0.00018   3.12545
    D2        1.01723   0.00000  -0.00023  -0.00006  -0.00029   1.01694
    D3       -1.01225   0.00000  -0.00017  -0.00007  -0.00024  -1.01249
    D4        1.03876   0.00000  -0.00009  -0.00009  -0.00017   1.03859
    D5       -1.06964   0.00000  -0.00023  -0.00006  -0.00028  -1.06992
    D6       -3.09912   0.00000  -0.00017  -0.00007  -0.00023  -3.09935
    D7       -1.07488   0.00000  -0.00016  -0.00010  -0.00027  -1.07515
    D8        3.09991   0.00000  -0.00030  -0.00008  -0.00038   3.09952
    D9        1.07043   0.00000  -0.00024  -0.00008  -0.00033   1.07009
   D10       -1.83446   0.00001  -0.00254  -0.00121  -0.00375  -1.83821
   D11        1.25295   0.00001  -0.00238  -0.00147  -0.00384   1.24910
   D12        0.28476   0.00000  -0.00237  -0.00127  -0.00364   0.28112
   D13       -2.91101   0.00000  -0.00221  -0.00153  -0.00374  -2.91475
   D14        2.30744   0.00000  -0.00254  -0.00123  -0.00376   2.30368
   D15       -0.88833   0.00000  -0.00237  -0.00149  -0.00386  -0.89219
   D16        3.08931   0.00000  -0.00012   0.00000  -0.00012   3.08919
   D17       -0.07729   0.00001  -0.00073   0.00001  -0.00072  -0.07801
   D18       -0.00551   0.00000  -0.00025   0.00023  -0.00002  -0.00553
   D19        3.11107   0.00001  -0.00086   0.00023  -0.00062   3.11045
   D20       -3.09836   0.00000  -0.00006   0.00019   0.00014  -3.09822
   D21        0.05320   0.00000   0.00036   0.00010   0.00046   0.05366
   D22        0.00168   0.00000   0.00008   0.00000   0.00008   0.00176
   D23       -3.12995   0.00001   0.00050  -0.00009   0.00041  -3.12955
   D24        0.00732   0.00000   0.00032  -0.00037  -0.00004   0.00728
   D25       -3.01691   0.00004   0.00183   0.00095   0.00280  -3.01411
   D26       -3.11068  -0.00002   0.00090  -0.00037   0.00052  -3.11017
   D27        0.14827   0.00003   0.00240   0.00094   0.00336   0.15163
   D28        0.00292   0.00000   0.00012  -0.00023  -0.00012   0.00281
   D29       -3.13324   0.00001  -0.00049  -0.00017  -0.00066  -3.13390
   D30        3.13450  -0.00001  -0.00030  -0.00015  -0.00044   3.13406
   D31       -0.00166   0.00000  -0.00090  -0.00009  -0.00099  -0.00265
   D32       -0.00616   0.00001  -0.00026   0.00036   0.00010  -0.00606
   D33        3.00796   0.00002  -0.00162  -0.00098  -0.00260   3.00536
   D34        3.12983   0.00000   0.00036   0.00030   0.00066   3.13049
   D35       -0.13924   0.00001  -0.00099  -0.00105  -0.00204  -0.14127
   D36        0.79276   0.00005   0.00010   0.00041   0.00050   0.79326
   D37        2.88247   0.00002  -0.00200  -0.00140  -0.00342   2.87905
   D38       -1.22447   0.00000  -0.00135  -0.00171  -0.00307  -1.22753
   D39       -2.20112   0.00006   0.00181   0.00201   0.00381  -2.19731
   D40       -0.11141   0.00004  -0.00029   0.00019  -0.00011  -0.11152
   D41        2.06483   0.00001   0.00036  -0.00011   0.00024   2.06508
   D42       -1.04707   0.00000   0.00034  -0.00017   0.00018  -1.04689
   D43        1.06386   0.00000   0.00031  -0.00018   0.00014   1.06399
   D44        3.09064   0.00000   0.00048  -0.00024   0.00024   3.09089
   D45       -3.13454   0.00000   0.00035  -0.00016   0.00019  -3.13435
   D46       -1.02362   0.00000   0.00033  -0.00018   0.00015  -1.02347
   D47        1.00317   0.00000   0.00049  -0.00024   0.00025   1.00342
   D48        1.06315   0.00000   0.00040  -0.00014   0.00025   1.06340
   D49       -3.10912   0.00000   0.00037  -0.00016   0.00021  -3.10890
   D50       -1.08233   0.00000   0.00054  -0.00022   0.00032  -1.08201
   D51        1.61825   0.00000   0.00491   0.00323   0.00813   1.62639
   D52       -1.47372   0.00001   0.00651   0.00308   0.00959  -1.46413
   D53       -0.50023   0.00001   0.00507   0.00322   0.00829  -0.49194
   D54        2.69099   0.00002   0.00668   0.00307   0.00974   2.70073
   D55       -2.52239   0.00002   0.00469   0.00334   0.00804  -2.51436
   D56        0.66882   0.00002   0.00630   0.00320   0.00949   0.67832
   D57       -3.09824   0.00000   0.00182  -0.00072   0.00108  -3.09715
   D58        0.02993   0.00000   0.00034  -0.00051  -0.00017   0.02976
   D59        0.00069  -0.00001   0.00041  -0.00060  -0.00019   0.00050
   D60        3.12886  -0.00001  -0.00107  -0.00039  -0.00145   3.12741
   D61        3.10357   0.00000  -0.00121   0.00038  -0.00081   3.10276
   D62       -0.04631   0.00000  -0.00341   0.00053  -0.00288  -0.04918
   D63        0.00024   0.00000   0.00001   0.00027   0.00028   0.00052
   D64        3.13355   0.00000  -0.00220   0.00041  -0.00178   3.13177
   D65       -0.00138   0.00001  -0.00068   0.00071   0.00004  -0.00133
   D66        3.05523   0.00002   0.00284   0.00224   0.00509   3.06033
   D67       -3.13034   0.00001   0.00071   0.00051   0.00123  -3.12911
   D68       -0.07373   0.00002   0.00423   0.00204   0.00628  -0.06745
   D69       -0.00114   0.00000  -0.00044   0.00018  -0.00027  -0.00141
   D70        3.14008   0.00002   0.00069   0.00022   0.00091   3.14099
   D71       -3.13441   0.00001   0.00177   0.00003   0.00181  -3.13261
   D72        0.00681   0.00002   0.00291   0.00008   0.00298   0.00980
   D73        0.00152   0.00000   0.00068  -0.00053   0.00014   0.00165
   D74       -3.03598  -0.00002  -0.00374  -0.00248  -0.00623  -3.04221
   D75       -3.13969  -0.00002  -0.00050  -0.00058  -0.00108  -3.14078
   D76        0.10600  -0.00004  -0.00491  -0.00253  -0.00745   0.09855
   D77       -0.07305  -0.00001  -0.00824  -0.00450  -0.01274  -0.08578
   D78       -2.10158   0.00001  -0.00815  -0.00443  -0.01260  -2.11418
   D79        1.95888  -0.00001  -0.00739  -0.00436  -0.01178   1.94710
   D80        2.95351   0.00000  -0.00341  -0.00238  -0.00578   2.94774
   D81        0.92498   0.00002  -0.00333  -0.00231  -0.00564   0.91934
   D82       -1.29774   0.00000  -0.00257  -0.00224  -0.00482  -1.30256
   D83       -1.06373   0.00000  -0.00003  -0.00006  -0.00010  -1.06383
   D84        3.08963   0.00000  -0.00010   0.00015   0.00005   3.08969
   D85        1.06361   0.00000   0.00026   0.00003   0.00030   1.06391
   D86        1.06085   0.00000   0.00011  -0.00009   0.00002   1.06087
   D87       -1.06897   0.00000   0.00005   0.00013   0.00018  -1.06879
   D88       -3.09499   0.00000   0.00041   0.00001   0.00042  -3.09457
   D89        3.14022   0.00000   0.00001  -0.00010  -0.00009   3.14013
   D90        1.01040   0.00000  -0.00006   0.00012   0.00007   1.01047
   D91       -1.01562   0.00000   0.00030   0.00000   0.00031  -1.01531
   D92        0.00870  -0.00001  -0.00111   0.00021  -0.00089   0.00781
   D93       -3.13774  -0.00002  -0.00108   0.00093  -0.00014  -3.13788
   D94        2.13948   0.00000  -0.00117   0.00004  -0.00113   2.13834
   D95       -1.00696  -0.00001  -0.00114   0.00075  -0.00039  -1.00735
   D96       -2.11949  -0.00001  -0.00131   0.00007  -0.00124  -2.12073
   D97        1.01726  -0.00002  -0.00128   0.00079  -0.00049   1.01677
   D98        3.13665  -0.00002   0.00072  -0.00040   0.00033   3.13699
   D99        0.00929   0.00000   0.00042   0.00057   0.00099   0.01027
   D100      -0.00075  -0.00002   0.00070  -0.00102  -0.00032  -0.00107
   D101      -3.12812   0.00000   0.00039  -0.00005   0.00034  -3.12778
   D102      -3.13710   0.00002  -0.00052   0.00001  -0.00051  -3.13761
   D103       0.00312   0.00001  -0.00079  -0.00021  -0.00100   0.00212
   D104       0.00079   0.00002  -0.00050   0.00056   0.00006   0.00084
   D105       3.14101   0.00001  -0.00077   0.00034  -0.00043   3.14058
   D106       0.00045   0.00001  -0.00064   0.00110   0.00046   0.00090
   D107      -3.12403   0.00002  -0.00357  -0.00078  -0.00437  -3.12840
   D108       3.12863  -0.00001  -0.00036   0.00019  -0.00016   3.12847
   D109       0.00416   0.00000  -0.00328  -0.00169  -0.00499  -0.00083
   D110      -0.00055  -0.00001   0.00011   0.00012   0.00024  -0.00031
   D111      -3.14083  -0.00001  -0.00002  -0.00047  -0.00049  -3.14133
   D112      -3.14076   0.00000   0.00039   0.00034   0.00072  -3.14004
   D113       0.00213   0.00000   0.00025  -0.00025  -0.00001   0.00213
   D114       0.00007   0.00000   0.00031  -0.00073  -0.00042  -0.00035
   D115       3.12016   0.00000   0.00400   0.00161   0.00561   3.12577
   D116       3.14031   0.00000   0.00046  -0.00012   0.00034   3.14065
   D117      -0.02278   0.00000   0.00414   0.00223   0.00637  -0.01642
   D118      -0.95704  -0.00007  -0.00518  -0.00268  -0.00785  -0.96489
   D119       1.04370  -0.00019  -0.00737  -0.00350  -0.01084   1.03286
   D120      -3.07751  -0.00010  -0.00687  -0.00225  -0.00913  -3.08664
   D121       2.20811  -0.00007  -0.00922  -0.00526  -0.01447   2.19364
   D122      -2.07433  -0.00019  -0.01140  -0.00607  -0.01746  -2.09179
   D123       0.08764  -0.00009  -0.01090  -0.00483  -0.01575   0.07189
   D124      -0.78663   0.00008   0.00353   0.01065   0.01419  -0.77245
   D125      -2.76576   0.00018   0.00435   0.01015   0.01452  -2.75124
   D126       1.31498   0.00011   0.00568   0.01102   0.01667   1.33166
   D127       2.28667  -0.00010   0.00001   0.00818   0.00821   2.29488
   D128       0.30754   0.00000   0.00084   0.00769   0.00854   0.31608
   D129      -1.89490  -0.00007   0.00216   0.00855   0.01069  -1.88421
         Item               Value     Threshold  Converged?
 Maximum Force            0.000334     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.078160     0.001800     NO 
 RMS     Displacement     0.015057     0.001200     NO 
 Predicted change in Energy=-7.023146D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.316925   -3.143033    1.605083
      3          6           0       -2.056089   -2.721860    0.903266
      4          6           0       -1.806363   -1.753975   -0.057359
      5          7           0       -0.797384   -3.268100    1.188795
      6          6           0        0.150510   -2.642958    0.427279
      7          7           0       -0.424907   -1.701743   -0.349821
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.706793    3.915716    1.325972
     10          6           0       -1.736897    3.378755    0.309310
     11          6           0       -1.395446    2.083741   -0.046737
     12          7           0       -0.907505    4.190282   -0.475882
     13          6           0       -0.112754    3.401157   -1.260752
     14          7           0       -0.378308    2.098928   -1.028473
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.879048    0.086785    1.050448
     17          6           0        4.873168   -0.011600   -0.065575
     18          6           0        3.488326    0.046408   -0.078425
     19          7           0        5.230480   -0.192749   -1.409236
     20          6           0        4.099768   -0.237712   -2.176964
     21          7           0        3.005942   -0.094553   -1.400812
     22          1           0       -4.326872   -2.967741    3.532553
     23          1           0       -3.334515   -1.554181    3.128964
     24          1           0       -2.567138   -3.057877    3.683222
     25          1           0       -4.171901   -2.746074    1.046879
     26          1           0       -3.412254   -4.237259    1.580561
     27          1           0       -2.528770   -1.125546   -0.556015
     28          1           0       -0.622624   -4.016771    1.850519
     29          1           0        1.200697   -2.889140    0.458485
     30          1           0       -1.608400    3.299537    3.130051
     31          1           0       -2.797094    4.588685    3.401367
     32          1           0       -1.254296    4.963281    2.617542
     33          1           0       -3.511338    3.183855    1.459933
     34          1           0       -3.181204    4.829548    0.943545
     35          1           0       -1.804780    1.166637    0.347292
     36          1           0       -0.906352    5.204755   -0.467912
     37          1           0        0.613855    3.792096   -1.956021
     38          1           0        4.640936    1.206223    2.477787
     39          1           0        4.572612   -0.563245    2.692138
     40          1           0        6.001384    0.342978    3.205943
     41          1           0        6.499038   -0.821479    1.062142
     42          1           0        6.562133    0.924997    0.850017
     43          1           0        2.831761    0.190735    0.765534
     44          1           0        6.180708   -0.275495   -1.755358
     45          1           0        4.112512   -0.370380   -3.247732
     46          8           0       -0.058878   -0.379456   -4.039445
     47          1           0       -0.084732   -1.247296   -4.491827
     48          1           0       -0.403689    0.302799   -4.650762
     49         20           0        0.600134   -0.008473   -1.776256
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553268   0.000000
     3  C    2.547436   1.503211   0.000000
     4  C    3.620220   2.641021   1.386350   0.000000
     5  N    3.261440   2.556760   1.401514   2.205337   0.000000
     6  C    4.416912   3.695998   2.258731   2.203297   1.367191
     7  N    4.624737   3.776603   2.296000   1.413040   2.227005
     8  C    6.995964   7.540531   7.159583   6.573759   7.729374
     9  C    6.826749   7.090565   6.682778   5.905064   7.434505
    10  C    6.833023   6.834416   6.137766   5.146280   6.770292
    11  C    6.007987   5.808594   4.942950   3.859667   5.525071
    12  N    8.093957   7.994575   7.141359   6.026384   7.642692
    13  C    8.130304   7.829824   6.778706   5.558044   7.137785
    14  N    6.958090   6.561192   5.457707   4.222235   5.822103
    15  C    9.117364   9.240931   8.024535   7.733790   7.101267
    16  C    9.868614   9.762442   8.418821   7.980049   7.473229
    17  C    9.219747   8.926062   7.503250   6.903048   6.658333
    18  C    8.027538   7.701829   6.274358   5.592456   5.564092
    19  N   10.017853   9.531444   8.052214   7.333632   7.248634
    20  C    9.455778   8.817716   7.318018   6.455553   6.670359
    21  N    8.209442   7.635920   6.151070   5.264677   5.589521
    22  H    1.095166   2.183085   3.482824   4.551227   4.247435
    23  H    1.096324   2.201584   2.819855   3.539467   3.624749
    24  H    1.097460   2.210903   2.846443   4.033719   3.065680
    25  H    2.178713   1.095515   2.120818   2.792735   3.417603
    26  H    2.182229   1.098644   2.143443   3.380587   2.816078
    27  H    4.029929   3.059704   2.213853   1.079561   3.260766
    28  H    3.316778   2.843046   2.151489   3.187708   1.014361
    29  H    5.284881   4.667768   3.291271   3.255320   2.160854
    30  H    6.207308   6.837492   6.435543   5.978023   6.896381
    31  H    7.267845   7.954642   7.761035   7.292028   8.403771
    32  H    7.917039   8.425666   7.914734   7.251304   8.366942
    33  H    6.053010   6.331539   6.107790   5.439787   7.004768
    34  H    7.778367   8.001131   7.634872   6.799615   8.444799
    35  H    4.948912   4.737286   3.936073   2.948511   4.624917
    36  H    8.964661   8.932734   8.126084   7.028691   8.633992
    37  H    9.098359   8.730894   7.598404   6.342024   7.856705
    38  H    8.922791   9.110718   7.922064   7.533751   7.159356
    39  H    8.234358   8.371486   7.197177   7.047617   6.197833
    40  H    9.851527  10.076998   8.922915   8.718215   7.958141
    41  H   10.250361  10.101362   8.765094   8.432231   7.696737
    42  H   10.800500  10.710498   9.358213   8.833570   8.476988
    43  H    7.213504   7.044515   5.691507   5.096199   5.031241
    44  H   10.975300  10.474749   8.994321   8.298338   8.143555
    45  H   10.068580   9.296986   7.798197   6.864830   7.224031
    46  O    8.175075   7.079049   5.822894   4.560703   6.018650
    47  H    8.373674   7.156340   5.930229   4.783852   6.071325
    48  H    8.791569   7.713384   6.536529   5.224668   6.856146
    49  Ca   6.810683   6.049981   4.647346   3.434037   4.622743
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349397   0.000000
     8  C    7.545483   6.845685   0.000000
     9  C    7.210272   6.290559   1.553088   0.000000
    10  C    6.311675   5.288406   2.549977   1.504203   0.000000
    11  C    4.995633   3.919655   3.533500   2.638199   1.385793
    12  N    6.973397   5.913100   3.374431   2.561152   1.401069
    13  C    6.280929   5.192959   4.481264   3.699317   2.259079
    14  N    4.988421   3.861068   4.597550   3.777032   2.296385
    15  C    6.191952   6.604737   8.270198   8.797198   7.912985
    16  C    6.376205   6.700705   9.083899   9.404961   8.330005
    17  C    5.428669   5.568391   8.563602   8.649625   7.438280
    18  C    4.316184   4.294541   7.461518   7.437969   6.209496
    19  N    5.931476   5.948346   9.445020   9.346718   8.015821
    20  C    5.306970   5.094559   9.018288   8.709236   7.302538
    21  N    4.241435   3.931713   7.801254   7.493527   6.122329
    22  H    5.458494   5.648089   7.575751   7.407810   7.574647
    23  H    4.542019   4.537570   5.920431   5.793496   5.902262
    24  H    4.261330   4.763789   7.350940   7.362549   7.314562
    25  H    4.367810   4.132960   7.457857   6.826704   6.632253
    26  H    4.070029   4.368003   8.628499   8.187399   7.901049
    27  H    3.232327   2.191063   6.268194   5.384041   4.654523
    28  H    2.123843   3.199991   8.390628   8.218471   7.636147
    29  H    1.079108   2.169299   8.120576   7.894751   6.923744
    30  H    6.761063   6.206687   1.096339   2.200192   2.824777
    31  H    8.356448   7.698582   1.095341   2.183645   3.485507
    32  H    8.039005   7.342729   1.097027   2.208006   2.841049
    33  H    6.958969   6.055603   2.176326   1.095837   2.123808
    34  H    8.197877   7.206090   2.182182   1.098364   2.143146
    35  H    4.282822   3.258469   3.853437   3.054322   2.213486
    36  H    7.968997   6.924265   3.511577   2.849777   2.151315
    37  H    6.877842   5.817316   5.378904   4.670488   3.290685
    38  H    6.259768   6.489561   7.333334   7.915627   7.078061
    39  H    5.386073   5.960276   8.159335   8.655474   7.811987
    40  H    7.132287   7.623749   8.941876   9.598494   8.802693
    41  H    6.635107   7.121062  10.049978  10.356541   9.275740
    42  H    7.349689   7.560298   9.397096   9.751098   8.671055
    43  H    3.915781   3.928279   6.609003   6.698145   5.589655
    44  H    6.836086   6.902454  10.374969  10.297986   8.961298
    45  H    5.862403   5.546042   9.709570   9.262413   7.805392
    46  O    5.011877   3.936464   8.392028   7.365301   5.987619
    47  H    5.118673   4.180725   9.238135   8.208452   6.868837
    48  H    5.896703   4.745180   8.484945   7.353829   5.986757
    49  Ca   3.463847   2.439793   6.695286   5.996569   4.613525
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204488   0.000000
    13  C    2.203342   1.367614   0.000000
    14  N    1.413720   2.226919   1.349174   0.000000
    15  C    7.298453   7.835593   7.205191   6.835469   0.000000
    16  C    7.622986   8.076241   7.226921   6.893848   1.543125
    17  C    6.609563   7.158236   6.159121   5.741037   2.542629
    18  C    5.291782   6.054172   5.061622   4.479542   3.065217
    19  N    7.137345   7.599800   6.441145   6.070854   3.873626
    20  C    6.334381   6.897361   5.641467   5.179970   4.776182
    21  N    5.094183   5.876255   4.686776   4.050080   4.448401
    22  H    6.849967   8.888021   9.016508   7.878150  10.149706
    23  H    5.203801   7.203066   7.362386   6.274444   8.782681
    24  H    6.459233   8.519879   8.496234   7.320088   8.569540
    25  H    5.677306   7.815888   7.719474   6.494033   9.970642
    26  H    6.831592   9.029185   8.792335   7.493941   9.785786
    27  H    3.441412   5.558143   5.179269   3.904476   8.430213
    28  H    6.435299   8.535163   8.060125   6.763879   7.281042
    29  H    5.632473   7.445521   6.651975   5.439222   5.491516
    30  H    3.408151   3.779872   4.639659   4.499768   7.504620
    31  H    4.486511   4.331550   5.509197   5.627868   9.158628
    32  H    3.925565   3.207345   4.334111   4.718612   7.998240
    33  H    2.820870   3.397090   4.358867   4.145492   9.259451
    34  H    3.421849   2.755566   4.039136   4.381936   9.675677
    35  H    1.078839   3.259624   3.231383   2.190141   7.388313
    36  H    3.187056   1.014504   2.123996   3.199878   8.384500
    37  H    3.255938   2.159606   1.078978   2.170610   7.273256
    38  H    6.601603   6.958014   6.433659   6.187374   1.097017
    39  H    7.079949   7.916063   7.300306   6.741048   1.097195
    40  H    8.265789   8.722976   8.166180   7.855833   1.094524
    41  H    8.484856   9.074147   8.181826   7.758695   2.171996
    42  H    8.091348   8.259273   7.425687   7.285367   2.171189
    43  H    4.702396   5.614232   4.804457   4.142971   2.920904
    44  H    8.116864   8.474844   7.305481   7.013340   4.333781
    45  H    6.826908   7.326893   6.002121   5.584806   5.827733
    46  O    4.878060   5.856762   4.692236   3.912848   8.384203
    47  H    5.707242   6.809702   5.661162   4.824751   8.861645
    48  H    5.035114   5.726777   4.601807   4.043229   9.050697
    49  Ca   3.369114   4.646880   3.521296   2.440833   6.263028
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505650   0.000000
    18  C    2.644151   1.386115   0.000000
    19  N    2.559067   1.402110   2.205301   0.000000
    20  C    3.699639   2.259920   2.204189   1.367456   0.000000
    21  N    3.781044   2.297013   1.414663   2.226720   1.348838
    22  H   10.938546  10.311452   9.121490  11.111473  10.538497
    23  H    9.586592   8.941515   7.707165   9.788151   9.227922
    24  H    9.389274   8.870819   7.775296   9.743969   9.313579
    25  H   10.442542   9.514629   8.230634  10.047722   9.225267
    26  H   10.261904   9.445325   8.289755   9.999689   9.303002
    27  H    8.645338   7.501339   6.148741   7.861555   6.881369
    28  H    7.729879   7.065164   6.093452   7.714141   7.266560
    29  H    5.576157   4.694882   3.760181   5.195965   4.730780
    30  H    8.408829   7.948986   6.844983   8.920284   8.559189
    31  H   10.053326   9.592456   8.499867  10.509327  10.098445
    32  H    8.781833   8.336328   7.344137   9.211509   8.871506
    33  H    9.896407   9.101540   7.823389   9.800661   9.102916
    34  H   10.227092   9.451346   8.270761  10.075489   9.403577
    35  H    7.791131   6.793651   5.427073   7.377547   6.573260
    36  H    8.633695   7.795837   6.787742   8.226776   7.589633
    37  H    7.105662   6.015283   5.081154   6.123005   5.332894
    38  H    2.196215   2.829437   3.034452   4.172964   4.903521
    39  H    2.196466   2.828362   3.037001   4.170291   4.902827
    40  H    2.174111   3.478710   4.146141   4.709689   5.738382
    41  H    1.099759   2.138014   3.334442   2.848201   4.072970
    42  H    1.099716   2.137318   3.328996   2.850769   4.071578
    43  H    3.062343   2.213374   1.078970   3.260450   3.232600
    44  H    2.845135   2.152828   3.188204   1.014683   2.123556
    45  H    4.669475   3.291419   3.256965   2.159044   1.079030
    46  O    7.834754   6.344450   5.334201   5.910175   4.558867
    47  H    8.250046   6.760135   5.823962   6.234253   4.887524
    48  H    8.486651   6.997714   6.009973   6.518966   5.166522
    49  Ca   5.988845   4.602745   3.350716   4.648523   3.529952
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.293194   0.000000
    23  H    7.927848   1.773642   0.000000
    24  H    8.104808   1.768471   1.776842   0.000000
    25  H    8.033876   2.500346   2.541044   3.102062   0.000000
    26  H    8.200233   2.501694   3.098790   2.554672   1.756563
    27  H    5.692948   4.831485   3.796318   4.659024   2.809850
    28  H    6.254712   4.201328   3.879835   2.838911   3.854591
    29  H    3.811248   6.325353   5.429708   4.962256   5.406614
    30  H    7.303473   6.843308   5.151510   6.453052   6.889162
    31  H    8.869547   7.710837   6.172344   7.655209   7.825113
    32  H    7.738119   8.554477   6.860480   8.197451   8.391278
    33  H    7.836246   6.542399   5.026522   6.692813   5.980887
    34  H    8.247640   8.295374   6.749189   8.372238   7.640824
    35  H    5.271576   5.796544   4.180986   5.436556   4.626228
    36  H    6.652744   9.720770   8.032230   9.394744   8.727776
    37  H    4.597432  10.011524   8.368356   9.425598   8.641095
    38  H    4.405536   9.947667   8.464732   8.461203   9.763925
    39  H    4.407535   9.256820   7.980941   7.627677   9.161775
    40  H    5.512376  10.850825   9.527022   9.231098  10.848940
    41  H    4.335468  11.309717  10.075087   9.698819  10.843119
    42  H    4.330382  11.870966  10.453878  10.355382  11.346144
    43  H    2.191981   8.299301   6.830337   6.943666   7.599689
    44  H    3.199622  12.067288  10.771774  10.669799  11.006034
    45  H    2.170643  11.132913   9.875315   9.993922   9.629075
    46  O    4.054218   9.069187   7.968430   8.550140   6.956186
    47  H    4.520559   9.238310   8.290460   8.733383   7.044753
    48  H    4.727118   9.646473   8.518348   9.242832   7.480518
    49  Ca   2.436448   7.824072   6.475481   7.009734   6.183596
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.876630   0.000000
    28  H    2.811321   4.217105   0.000000
    29  H    4.935159   4.248340   2.556131   0.000000
    30  H    7.903044   5.832283   7.492484   7.302603   0.000000
    31  H    9.032776   6.955955   9.010400   8.975564   1.774404
    32  H    9.506947   6.983521   9.034858   8.505824   1.776542
    33  H    7.422756   4.858027   7.768284   7.751609   2.534531
    34  H    9.092093   6.175557   9.253447   8.889010   3.097653
    35  H    5.771223   2.567923   5.524934   5.049216   3.511635
    36  H    9.981353   6.535496   9.512737   8.414809   4.131352
    37  H    9.653367   6.001609   8.774795   7.128333   5.572177
    38  H    9.761679   8.126855   7.441652   5.717064   6.622810
    39  H    8.859574   7.829195   6.294890   4.665705   7.301901
    40  H   10.594197   9.437818   8.045002   6.406380   8.164300
    41  H   10.496190   9.176720   7.845348   5.719444   9.326820
    42  H   11.254820   9.424764   8.777403   6.591353   8.808780
    43  H    7.697995   5.675771   5.550953   3.498612   5.913596
    44  H   10.901782   8.832667   8.560655   6.044233   9.865002
    45  H    9.741009   7.205708   7.855561   5.344049   9.320581
    46  O    7.596857   4.334893   6.945469   5.302492   8.205954
    47  H    7.542293   4.634518   6.941518   5.371552   9.004903
    48  H    8.276048   4.829398   7.808538   6.234335   8.424536
    49  Ca   6.726820   3.539333   5.542119   3.694995   6.316043
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770573   0.000000
    33  H    2.500571   3.098492   0.000000
    34  H    2.499288   2.555998   1.756117   0.000000
    35  H    4.692811   4.457755   2.866963   3.958153   0.000000
    36  H    4.350376   3.114387   3.819238   2.703322   4.216412
    37  H    6.400838   5.077316   5.390354   4.887358   4.248303
    38  H    8.223037   6.992051   8.450244   8.756041   6.788802
    39  H    9.019864   8.031246   8.994961   9.605283   7.011556
    40  H    9.771255   8.621966  10.080228  10.467458   8.353831
    41  H   11.007267   9.797801  10.789280  11.209606   8.568373
    42  H   10.369529   8.973765  10.341627  10.496994   8.385485
    43  H    7.614039   6.550037   7.048110   7.596448   4.756556
    44  H   11.439099  10.091893  10.781509  10.999588   8.382655
    45  H   10.795624   9.573505   9.639387   9.889608   7.092317
    46  O    9.356599   8.619127   7.406742   7.855752   4.968102
    47  H   10.184208   9.512218   8.173138   8.721207   5.674743
    48  H    9.430481   8.675936   7.436300   7.713774   5.262111
    49  Ca   7.712509   6.889318   6.129280   6.715823   3.416716
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553645   0.000000
    38  H    7.445657   6.524015   0.000000
    39  H    8.560069   7.499742   1.783713   0.000000
    40  H    9.211454   8.219960   1.768112   1.768226   0.000000
    41  H    9.669351   8.064103   3.093246   2.536670   2.489880
    42  H    8.708130   7.174686   2.533717   3.092971   2.490697
    43  H    6.374580   5.029489   2.690007   2.703859   4.003159
    44  H    9.050804   6.897493   4.741930   4.738038   5.002917
    45  H    7.999907   5.588857   5.962086   5.960784   6.762147
    46  O    6.682624   4.711165   8.190052   8.173047   9.473349
    47  H    7.648262   5.684524   8.770816   8.588838   9.941098
    48  H    6.463596   4.524623   8.779557   8.912451  10.136783
    49  Ca   5.582025   3.804842   5.991698   6.004573   7.356583
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760442   0.000000
    43  H    3.815950   3.802888   0.000000
    44  H    2.887514   2.893898   4.217548   0.000000
    45  H    4.947121   4.946735   4.249879   2.552179   0.000000
    46  O    8.320327   8.333441   5.636376   6.645321   4.245867
    47  H    8.624031   8.799714   6.181724   6.905678   4.464707
    48  H    9.030443   8.897661   6.310067   7.216098   4.776791
    49  Ca   6.596556   6.581346   3.388294   5.586998   3.825313
                   46         47         48         49
    46  O    0.000000
    47  H    0.979012   0.000000
    48  H    0.978812   1.590531   0.000000
    49  Ca   2.386201   3.062361   3.060610   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.382173   -3.221351   -1.809648
      2          6           0        3.957626   -3.546079   -0.351240
      3          6           0        2.583985   -3.036676   -0.014697
      4          6           0        2.152392   -1.964076    0.750300
      5          7           0        1.407498   -3.600160   -0.527148
      6          6           0        0.331394   -2.884220   -0.081456
      7          7           0        0.743528   -1.866439    0.702854
      8          6           0        3.237068    3.645567   -2.500807
      9          6           0        3.549706    3.504217   -0.986093
     10          6           0        2.351799    3.094634   -0.173759
     11          6           0        1.891346    1.851399    0.229690
     12          7           0        1.391980    3.997348    0.302526
     13          6           0        0.409225    3.309401    0.959254
     14          7           0        0.675185    1.986877    0.937647
     15          6           0       -4.032589   -0.161300   -3.528429
     16          6           0       -4.995356   -0.190152   -2.322823
     17          6           0       -4.280349   -0.170850   -0.997917
     18          6           0       -2.935207   -0.124448   -0.666620
     19          7           0       -4.946177   -0.195536    0.235766
     20          6           0       -4.027040   -0.163706    1.247750
     21          7           0       -2.778482   -0.119304    0.739325
     22          1           0        5.393219   -3.599240   -1.995049
     23          1           0        4.384954   -2.140066   -1.990597
     24          1           0        3.714555   -3.689721   -2.544041
     25          1           0        4.673064   -3.096362    0.345938
     26          1           0        4.005842   -4.631331   -0.187164
     27          1           0        2.761000   -1.289909    1.333863
     28          1           0        1.364824   -4.417258   -1.126695
     29          1           0       -0.690862   -3.122723   -0.331621
     30          1           0        2.879294    2.697971   -2.920352
     31          1           0        4.143382    3.937203   -3.042395
     32          1           0        2.474974    4.412190   -2.687806
     33          1           0        4.336927    2.754561   -0.847685
     34          1           0        3.954367    4.451064   -0.603817
     35          1           0        2.348269    0.891893    0.044049
     36          1           0        1.428635    5.004373    0.185153
     37          1           0       -0.444694    3.783130    1.418160
     38          1           0       -3.420722    0.749223   -3.531733
     39          1           0       -3.367181   -1.033686   -3.531940
     40          1           0       -4.604517   -0.178363   -4.461483
     41          1           0       -5.627435   -1.088191   -2.381734
     42          1           0       -5.676190    0.671575   -2.379971
     43          1           0       -2.095878   -0.082551   -1.343337
     44          1           0       -5.953130   -0.229884    0.355961
     45          1           0       -4.292842   -0.174256    2.293476
     46          8           0       -0.422453   -0.131908    4.038666
     47          1           0       -0.533134   -0.943195    4.575348
     48          1           0       -0.205132    0.611942    4.636605
     49         20           0       -0.524186   -0.013339    1.657585
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1805395      0.1331996      0.1077534
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1876.6283051598 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12402 LenP2D=   47833.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.002082    0.000682   -0.000370 Ang=  -0.25 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11936081     A.U. after    9 cycles
            NFock=  9  Conv=0.79D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12402 LenP2D=   47833.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000004794   -0.000033332   -0.000045163
      3        6          -0.000036471    0.000090452   -0.000003158
      4        6           0.000042053   -0.000197054    0.000040707
      5        7           0.000098803   -0.000016652   -0.000004720
      6        6           0.000111854    0.000003041    0.000097876
      7        7          -0.000211928    0.000283949   -0.000298778
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000040364   -0.000002164    0.000045727
     10        6           0.000004299   -0.000125558    0.000074235
     11        6          -0.000035517    0.000175650    0.000025602
     12        7           0.000061947    0.000068346   -0.000147097
     13        6          -0.000031370    0.000082330   -0.000030020
     14        7           0.000039200   -0.000457630    0.000103112
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000098021   -0.000008164   -0.000032506
     17        6          -0.000295400    0.000024343    0.000281926
     18        6           0.000267111    0.000154388    0.000020508
     19        7          -0.000014086   -0.000013233   -0.000259501
     20        6           0.000157656   -0.000113024    0.000049441
     21        7          -0.000367824   -0.000049012   -0.000020127
     22        1           0.000005451    0.000004322    0.000007892
     23        1          -0.000000543    0.000001474   -0.000008590
     24        1           0.000006148   -0.000002486    0.000003357
     25        1          -0.000007929   -0.000005906    0.000001602
     26        1          -0.000005775    0.000008955   -0.000003074
     27        1           0.000003180    0.000022315    0.000008737
     28        1          -0.000013868    0.000000443    0.000010339
     29        1           0.000004477    0.000001164   -0.000018541
     30        1           0.000005134    0.000007673    0.000002081
     31        1           0.000002237    0.000003645    0.000005393
     32        1           0.000009062    0.000001038    0.000014776
     33        1           0.000003593   -0.000015199   -0.000001509
     34        1          -0.000020513   -0.000010222   -0.000028549
     35        1           0.000015934   -0.000031430   -0.000008290
     36        1           0.000019474    0.000008213    0.000043703
     37        1           0.000009443   -0.000002056    0.000005802
     38        1          -0.000004566   -0.000004593    0.000001290
     39        1          -0.000005123   -0.000000914    0.000001029
     40        1          -0.000007480   -0.000000196    0.000007081
     41        1          -0.000009850   -0.000001184   -0.000004026
     42        1          -0.000014982    0.000002210   -0.000008271
     43        1          -0.000020218    0.000005394   -0.000007120
     44        1           0.000004674   -0.000013473    0.000023624
     45        1          -0.000027986   -0.000001111   -0.000012147
     46        8           0.000145146   -0.000049757   -0.000513625
     47        1          -0.000146872   -0.000067871    0.000094371
     48        1          -0.000091975    0.000094798   -0.000075471
     49       20           0.000234365    0.000170041    0.000619818
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000619818 RMS     0.000115575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000498649 RMS     0.000060382
 Search for a local minimum.
 Step number  39 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
                                                     38   39
 DE= -1.11D-05 DEPred=-7.02D-06 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 5.99D-02 DXNew= 3.6199D+00 1.7983D-01
 Trust test= 1.58D+00 RLast= 5.99D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00034   0.00113   0.00184   0.00229   0.00230
     Eigenvalues ---    0.00231   0.00308   0.00441   0.00569   0.00927
     Eigenvalues ---    0.01397   0.01481   0.01587   0.01627   0.01828
     Eigenvalues ---    0.01856   0.01886   0.01910   0.01994   0.02016
     Eigenvalues ---    0.02241   0.02272   0.02302   0.02483   0.02865
     Eigenvalues ---    0.02914   0.03286   0.03629   0.03806   0.04008
     Eigenvalues ---    0.04071   0.04131   0.04214   0.04583   0.04757
     Eigenvalues ---    0.05325   0.05328   0.05345   0.05351   0.05355
     Eigenvalues ---    0.05398   0.05547   0.05550   0.05568   0.08147
     Eigenvalues ---    0.08267   0.08946   0.09357   0.09468   0.09491
     Eigenvalues ---    0.09863   0.10383   0.11602   0.11878   0.12899
     Eigenvalues ---    0.12925   0.12971   0.14693   0.15476   0.15613
     Eigenvalues ---    0.15992   0.15993   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16003   0.16005   0.16007
     Eigenvalues ---    0.16010   0.16018   0.16024   0.16033   0.16069
     Eigenvalues ---    0.16118   0.16348   0.17136   0.18836   0.20686
     Eigenvalues ---    0.21181   0.22070   0.22774   0.23225   0.23428
     Eigenvalues ---    0.23449   0.23904   0.24090   0.24650   0.24964
     Eigenvalues ---    0.26743   0.27443   0.27621   0.28077   0.31939
     Eigenvalues ---    0.32019   0.32443   0.33712   0.33720   0.33784
     Eigenvalues ---    0.33795   0.33874   0.33911   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34212   0.34238
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36136   0.36244
     Eigenvalues ---    0.36324   0.36360   0.36408   0.39239   0.39312
     Eigenvalues ---    0.40350   0.42635   0.43020   0.43034   0.45365
     Eigenvalues ---    0.45454   0.45577   0.45606   0.45638   0.47421
     Eigenvalues ---    0.49095   0.49715   0.49845   0.52766   0.53131
     Eigenvalues ---    0.54340   0.54870   0.576711000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-2.69150525D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.08147   -1.05282   -0.24852    0.21775    0.00212
 Iteration  1 RMS(Cart)=  0.01907466 RMS(Int)=  0.00008363
 Iteration  2 RMS(Cart)=  0.00015168 RMS(Int)=  0.00000699
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000699
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00004   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00002   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00002   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93525   0.00002  -0.00012   0.00003  -0.00009   2.93516
    R2        2.06956   0.00000   0.00000  -0.00002   0.00000   2.06956
    R3        2.07175   0.00000   0.00000   0.00001   0.00000   2.07175
    R4        2.07390   0.00001   0.00001   0.00001   0.00002   2.07392
    R5        2.84066   0.00000   0.00004  -0.00003   0.00000   2.84065
    R6        2.07022   0.00000   0.00000   0.00000   0.00000   2.07022
    R7        2.07614  -0.00001   0.00003  -0.00001   0.00003   2.07616
    R8        2.61982  -0.00005   0.00000   0.00002   0.00001   2.61983
    R9        2.64848   0.00007   0.00014   0.00001   0.00015   2.64863
   R10        2.67026  -0.00005  -0.00014  -0.00001  -0.00015   2.67010
   R11        2.04007   0.00001  -0.00005   0.00001  -0.00004   2.04003
   R12        2.58362  -0.00003  -0.00003  -0.00005  -0.00009   2.58353
   R13        1.91686   0.00000  -0.00003   0.00001  -0.00001   1.91685
   R14        2.54999   0.00009  -0.00001   0.00009   0.00008   2.55008
   R15        2.03922   0.00000   0.00001   0.00000   0.00001   2.03923
   R16        4.61054  -0.00023   0.00260  -0.00061   0.00198   4.61252
   R17        2.93491  -0.00004   0.00010  -0.00007   0.00003   2.93494
   R18        2.07178   0.00000  -0.00003   0.00000  -0.00003   2.07175
   R19        2.06990   0.00000   0.00000   0.00000  -0.00001   2.06989
   R20        2.07308   0.00001   0.00000   0.00001   0.00002   2.07310
   R21        2.84253  -0.00003  -0.00006  -0.00007  -0.00013   2.84241
   R22        2.07083   0.00001  -0.00003   0.00000  -0.00003   2.07080
   R23        2.07561   0.00001   0.00002   0.00003   0.00005   2.07566
   R24        2.61877  -0.00010  -0.00005   0.00000  -0.00006   2.61870
   R25        2.64764   0.00012   0.00033   0.00003   0.00037   2.64800
   R26        2.67154  -0.00003   0.00003  -0.00006  -0.00003   2.67151
   R27        2.03871   0.00002  -0.00009   0.00000  -0.00009   2.03862
   R28        2.58442  -0.00003  -0.00015  -0.00003  -0.00017   2.58425
   R29        1.91714   0.00001  -0.00003   0.00002  -0.00001   1.91712
   R30        2.54957   0.00009  -0.00011   0.00010  -0.00001   2.54956
   R31        2.03897   0.00000   0.00001  -0.00001   0.00000   2.03898
   R32        4.61251  -0.00029   0.00179  -0.00079   0.00100   4.61350
   R33        2.91608   0.00000  -0.00005   0.00003  -0.00001   2.91607
   R34        2.07306   0.00000  -0.00001   0.00000  -0.00001   2.07305
   R35        2.07340   0.00000   0.00000   0.00000  -0.00001   2.07339
   R36        2.06835   0.00000   0.00002   0.00000   0.00001   2.06836
   R37        2.84527   0.00002  -0.00003   0.00006   0.00003   2.84529
   R38        2.07824   0.00000   0.00005  -0.00001   0.00003   2.07828
   R39        2.07816  -0.00001   0.00001  -0.00003  -0.00001   2.07815
   R40        2.61938  -0.00014   0.00035  -0.00015   0.00019   2.61957
   R41        2.64960   0.00019  -0.00066   0.00026  -0.00040   2.64921
   R42        2.67332   0.00012  -0.00041   0.00021  -0.00021   2.67312
   R43        2.03896   0.00001  -0.00001   0.00002   0.00001   2.03896
   R44        2.58412  -0.00011   0.00043  -0.00013   0.00031   2.58442
   R45        1.91747   0.00000   0.00001  -0.00001   0.00001   1.91748
   R46        2.54893   0.00006  -0.00012   0.00003  -0.00009   2.54885
   R47        2.03907   0.00001  -0.00004   0.00002  -0.00002   2.03905
   R48        4.60422  -0.00021  -0.00081  -0.00049  -0.00130   4.60292
   R49        1.85006   0.00002   0.00004   0.00005   0.00010   1.85016
   R50        1.84969   0.00015  -0.00012   0.00014   0.00002   1.84971
   R51        4.50927   0.00050  -0.00301   0.00156  -0.00145   4.50781
    A1        1.91680   0.00002  -0.00002   0.00001  -0.00002   1.91678
    A2        1.94106  -0.00002   0.00007  -0.00001   0.00006   1.94112
    A3        1.95284   0.00000   0.00010   0.00000   0.00010   1.95294
    A4        1.88603   0.00000  -0.00004   0.00002  -0.00002   1.88601
    A5        1.87660  -0.00001  -0.00007  -0.00002  -0.00009   1.87651
    A6        1.88811   0.00001  -0.00006   0.00000  -0.00005   1.88807
    A7        1.97048  -0.00004   0.00009  -0.00004   0.00003   1.97051
    A8        1.91050   0.00000  -0.00001  -0.00002  -0.00002   1.91048
    A9        1.91213   0.00002   0.00003   0.00004   0.00007   1.91220
   A10        1.89144   0.00002   0.00008  -0.00004   0.00005   1.89149
   A11        1.91922   0.00001  -0.00016   0.00005  -0.00010   1.91912
   A12        1.85647  -0.00001  -0.00004   0.00001  -0.00003   1.85644
   A13        2.30528  -0.00002   0.00061  -0.00004   0.00057   2.30585
   A14        2.15194   0.00000  -0.00057  -0.00002  -0.00059   2.15134
   A15        1.82502   0.00001  -0.00004   0.00007   0.00003   1.82505
   A16        1.92338   0.00002   0.00002   0.00000   0.00002   1.92340
   A17        2.22173   0.00000   0.00003   0.00003   0.00006   2.22179
   A18        2.13778  -0.00002  -0.00005  -0.00002  -0.00007   2.13771
   A19        1.90814  -0.00002  -0.00002  -0.00010  -0.00012   1.90802
   A20        2.18376  -0.00001  -0.00006   0.00002  -0.00004   2.18372
   A21        2.19123   0.00002   0.00007   0.00008   0.00015   2.19138
   A22        1.92202  -0.00001  -0.00002   0.00011   0.00008   1.92211
   A23        2.15833   0.00002  -0.00004  -0.00005  -0.00010   2.15824
   A24        2.20282  -0.00001   0.00007  -0.00005   0.00002   2.20283
   A25        1.84618   0.00000   0.00006  -0.00008  -0.00002   1.84617
   A26        2.16205   0.00031   0.00299   0.00032   0.00329   2.16534
   A27        2.26741  -0.00030  -0.00335  -0.00040  -0.00374   2.26367
   A28        1.93933   0.00000  -0.00012   0.00004  -0.00008   1.93925
   A29        1.91761   0.00000  -0.00005   0.00001  -0.00004   1.91757
   A30        1.94947   0.00002   0.00013   0.00008   0.00020   1.94968
   A31        1.88697   0.00000   0.00007  -0.00002   0.00006   1.88703
   A32        1.88817  -0.00001   0.00004  -0.00005  -0.00001   1.88816
   A33        1.88017  -0.00001  -0.00007  -0.00006  -0.00014   1.88003
   A34        1.97270   0.00002  -0.00013   0.00014   0.00002   1.97272
   A35        1.90716   0.00000  -0.00010   0.00001  -0.00009   1.90707
   A36        1.91256   0.00002   0.00006   0.00007   0.00013   1.91269
   A37        1.89400  -0.00002   0.00011  -0.00021  -0.00010   1.89390
   A38        1.91790  -0.00002  -0.00003   0.00003   0.00000   1.91790
   A39        1.85574   0.00000   0.00010  -0.00005   0.00005   1.85579
   A40        2.29978  -0.00006   0.00108  -0.00017   0.00089   2.30068
   A41        2.15761   0.00004  -0.00102   0.00009  -0.00092   2.15669
   A42        1.82495   0.00002  -0.00009   0.00011   0.00002   1.82497
   A43        1.92373   0.00003   0.00001   0.00001   0.00002   1.92376
   A44        2.22317   0.00002  -0.00009   0.00007  -0.00002   2.22315
   A45        2.13619  -0.00005   0.00006  -0.00009  -0.00003   2.13616
   A46        1.90860  -0.00004   0.00000  -0.00017  -0.00018   1.90843
   A47        2.18398   0.00000  -0.00012   0.00007  -0.00005   2.18393
   A48        2.19055   0.00003   0.00010   0.00011   0.00021   2.19076
   A49        1.92170   0.00000   0.00003   0.00015   0.00018   1.92188
   A50        2.15566   0.00000   0.00014  -0.00008   0.00006   2.15572
   A51        2.20583   0.00000  -0.00017  -0.00008  -0.00025   2.20558
   A52        1.84579  -0.00001   0.00006  -0.00010  -0.00004   1.84574
   A53        2.08505   0.00006   0.00131   0.00064   0.00190   2.08695
   A54        2.34859  -0.00005  -0.00089  -0.00038  -0.00126   2.34733
   A55        1.94535   0.00000   0.00011   0.00000   0.00010   1.94545
   A56        1.94552   0.00000   0.00003  -0.00007  -0.00005   1.94547
   A57        1.91741   0.00002  -0.00012   0.00009  -0.00003   1.91737
   A58        1.89829   0.00000   0.00001  -0.00001   0.00000   1.89829
   A59        1.87740  -0.00001   0.00003  -0.00001   0.00001   1.87741
   A60        1.87735  -0.00001  -0.00005   0.00002  -0.00003   1.87732
   A61        1.97248   0.00000  -0.00004   0.00001  -0.00003   1.97245
   A62        1.90922   0.00001  -0.00017  -0.00005  -0.00022   1.90900
   A63        1.90817   0.00000   0.00021  -0.00001   0.00020   1.90837
   A64        1.90767   0.00000  -0.00002   0.00001  -0.00001   1.90766
   A65        1.90676  -0.00001   0.00021  -0.00002   0.00019   1.90696
   A66        1.85590   0.00001  -0.00020   0.00006  -0.00013   1.85576
   A67        2.30715   0.00014  -0.00102   0.00029  -0.00074   2.30642
   A68        2.15139  -0.00012   0.00091  -0.00022   0.00069   2.15208
   A69        1.82464  -0.00001   0.00011  -0.00007   0.00004   1.82469
   A70        1.92322   0.00002  -0.00014   0.00005  -0.00009   1.92313
   A71        2.22219   0.00001  -0.00025   0.00003  -0.00022   2.22197
   A72        2.13768  -0.00003   0.00038  -0.00006   0.00031   2.13799
   A73        1.90875   0.00001   0.00001   0.00006   0.00006   1.90881
   A74        2.18472  -0.00002   0.00047  -0.00013   0.00034   2.18506
   A75        2.18972   0.00002  -0.00048   0.00007  -0.00040   2.18931
   A76        1.92196   0.00001  -0.00019   0.00000  -0.00018   1.92178
   A77        2.15484   0.00002  -0.00024   0.00017  -0.00007   2.15477
   A78        2.20638  -0.00003   0.00042  -0.00017   0.00025   2.20663
   A79        1.84621  -0.00002   0.00020  -0.00003   0.00016   1.84637
   A80        2.06829   0.00009  -0.00095  -0.00033  -0.00129   2.06700
   A81        2.36860  -0.00007   0.00082   0.00037   0.00118   2.36978
   A82        1.89650   0.00004  -0.00014   0.00002  -0.00014   1.89636
   A83        2.19367  -0.00008  -0.00368  -0.00171  -0.00541   2.18825
   A84        2.19109   0.00003   0.00344   0.00158   0.00500   2.19610
   A85        1.82521  -0.00005  -0.00281   0.00022  -0.00262   1.82259
   A86        1.87574  -0.00001   0.00137   0.00077   0.00212   1.87786
   A87        1.90772   0.00000   0.00118  -0.00202  -0.00082   1.90690
   A88        1.95964   0.00000  -0.00216  -0.00211  -0.00425   1.95539
   A89        1.89030   0.00006   0.00276   0.00333   0.00609   1.89639
   A90        1.99694   0.00000  -0.00050  -0.00025  -0.00077   1.99617
    D1        3.12545   0.00000  -0.00006   0.00003  -0.00003   3.12542
    D2        1.01694   0.00000  -0.00022   0.00012  -0.00009   1.01685
    D3       -1.01249   0.00000  -0.00018   0.00010  -0.00008  -1.01257
    D4        1.03859   0.00000  -0.00005   0.00002  -0.00003   1.03856
    D5       -1.06992   0.00000  -0.00020   0.00011  -0.00009  -1.07001
    D6       -3.09935   0.00000  -0.00017   0.00008  -0.00008  -3.09943
    D7       -1.07515   0.00000  -0.00010   0.00002  -0.00009  -1.07524
    D8        3.09952   0.00000  -0.00025   0.00011  -0.00015   3.09937
    D9        1.07009   0.00000  -0.00022   0.00008  -0.00014   1.06995
   D10       -1.83821   0.00001  -0.00293  -0.00107  -0.00399  -1.84220
   D11        1.24910   0.00001  -0.00317  -0.00077  -0.00393   1.24517
   D12        0.28112   0.00000  -0.00282  -0.00115  -0.00397   0.27715
   D13       -2.91475   0.00000  -0.00306  -0.00084  -0.00391  -2.91867
   D14        2.30368   0.00000  -0.00291  -0.00113  -0.00403   2.29965
   D15       -0.89219   0.00001  -0.00315  -0.00082  -0.00397  -0.89617
   D16        3.08919   0.00000  -0.00033  -0.00013  -0.00047   3.08872
   D17       -0.07801   0.00002  -0.00057   0.00022  -0.00035  -0.07836
   D18       -0.00553   0.00000  -0.00010  -0.00040  -0.00050  -0.00604
   D19        3.11045   0.00002  -0.00034  -0.00005  -0.00038   3.11008
   D20       -3.09822  -0.00001   0.00015   0.00010   0.00026  -3.09796
   D21        0.05366   0.00000   0.00064  -0.00016   0.00049   0.05415
   D22        0.00176  -0.00001  -0.00001   0.00033   0.00032   0.00208
   D23       -3.12955   0.00000   0.00047   0.00008   0.00055  -3.12899
   D24        0.00728   0.00000   0.00018   0.00032   0.00050   0.00778
   D25       -3.01411   0.00004   0.00284   0.00162   0.00450  -3.00961
   D26       -3.11017  -0.00002   0.00040  -0.00001   0.00038  -3.10978
   D27        0.15163   0.00002   0.00307   0.00129   0.00438   0.15601
   D28        0.00281   0.00001   0.00013  -0.00015  -0.00002   0.00279
   D29       -3.13390   0.00001  -0.00058  -0.00014  -0.00072  -3.13462
   D30        3.13406   0.00000  -0.00037   0.00011  -0.00025   3.13381
   D31       -0.00265   0.00001  -0.00107   0.00012  -0.00095  -0.00360
   D32       -0.00606  -0.00001  -0.00018  -0.00010  -0.00029  -0.00635
   D33        3.00536   0.00001  -0.00246  -0.00144  -0.00390   3.00146
   D34        3.13049  -0.00001   0.00055  -0.00011   0.00043   3.13092
   D35       -0.14127   0.00001  -0.00174  -0.00145  -0.00318  -0.14445
   D36        0.79326   0.00006   0.00151   0.00149   0.00298   0.79624
   D37        2.87905   0.00003  -0.00176  -0.00046  -0.00223   2.87682
   D38       -1.22753   0.00002  -0.00077  -0.00155  -0.00232  -1.22986
   D39       -2.19731   0.00007   0.00445   0.00308   0.00753  -2.18978
   D40       -0.11152   0.00003   0.00118   0.00113   0.00232  -0.10921
   D41        2.06508   0.00002   0.00217   0.00005   0.00223   2.06731
   D42       -1.04689   0.00000   0.00028   0.00008   0.00036  -1.04653
   D43        1.06399   0.00000   0.00026  -0.00009   0.00018   1.06417
   D44        3.09089   0.00000   0.00036  -0.00010   0.00026   3.09114
   D45       -3.13435   0.00000   0.00029   0.00007   0.00037  -3.13399
   D46       -1.02347   0.00000   0.00028  -0.00009   0.00018  -1.02329
   D47        1.00342   0.00000   0.00038  -0.00011   0.00026   1.00368
   D48        1.06340   0.00000   0.00034   0.00010   0.00043   1.06383
   D49       -3.10890   0.00000   0.00032  -0.00007   0.00025  -3.10866
   D50       -1.08201   0.00000   0.00042  -0.00009   0.00033  -1.08168
   D51        1.62639   0.00001   0.00922   0.00272   0.01193   1.63832
   D52       -1.46413   0.00000   0.01020   0.00202   0.01220  -1.45192
   D53       -0.49194   0.00001   0.00935   0.00276   0.01211  -0.47984
   D54        2.70073   0.00000   0.01033   0.00206   0.01238   2.71311
   D55       -2.51436   0.00003   0.00918   0.00292   0.01211  -2.50225
   D56        0.67832   0.00002   0.01016   0.00222   0.01238   0.69070
   D57       -3.09715  -0.00001   0.00085  -0.00017   0.00067  -3.09648
   D58        0.02976  -0.00001  -0.00039  -0.00070  -0.00109   0.02867
   D59        0.00050   0.00000  -0.00002   0.00043   0.00041   0.00091
   D60        3.12741   0.00000  -0.00127  -0.00009  -0.00135   3.12606
   D61        3.10276   0.00000  -0.00052   0.00034  -0.00018   3.10258
   D62       -0.04918   0.00002  -0.00265   0.00104  -0.00160  -0.05078
   D63        0.00052   0.00000   0.00019  -0.00019   0.00000   0.00052
   D64        3.13177   0.00002  -0.00193   0.00051  -0.00142   3.13035
   D65       -0.00133   0.00000  -0.00015  -0.00051  -0.00066  -0.00200
   D66        3.06033  -0.00001   0.00475   0.00111   0.00588   3.06621
   D67       -3.12911   0.00000   0.00102  -0.00002   0.00099  -3.12812
   D68       -0.06745  -0.00001   0.00592   0.00160   0.00753  -0.05992
   D69       -0.00141   0.00000  -0.00030  -0.00012  -0.00042  -0.00183
   D70        3.14099   0.00001   0.00108   0.00020   0.00128  -3.14091
   D71       -3.13261  -0.00002   0.00183  -0.00083   0.00101  -3.13160
   D72        0.00980  -0.00001   0.00321  -0.00050   0.00271   0.01251
   D73        0.00165   0.00000   0.00027   0.00038   0.00065   0.00231
   D74       -3.04221   0.00000  -0.00589  -0.00167  -0.00756  -3.04977
   D75       -3.14078  -0.00001  -0.00116   0.00004  -0.00111   3.14129
   D76        0.09855  -0.00001  -0.00732  -0.00201  -0.00933   0.08922
   D77       -0.08578   0.00001  -0.01194  -0.00429  -0.01623  -0.10202
   D78       -2.11418   0.00005  -0.01085  -0.00429  -0.01515  -2.12933
   D79        1.94710   0.00000  -0.01072  -0.00499  -0.01572   1.93139
   D80        2.94774   0.00000  -0.00519  -0.00206  -0.00725   2.94049
   D81        0.91934   0.00005  -0.00410  -0.00206  -0.00617   0.91317
   D82       -1.30256   0.00000  -0.00398  -0.00275  -0.00674  -1.30930
   D83       -1.06383   0.00001  -0.00008   0.00021   0.00013  -1.06371
   D84        3.08969   0.00001   0.00010   0.00022   0.00032   3.09001
   D85        1.06391   0.00000   0.00031   0.00018   0.00050   1.06440
   D86        1.06087   0.00000   0.00003   0.00014   0.00016   1.06103
   D87       -1.06879   0.00000   0.00021   0.00015   0.00036  -1.06844
   D88       -3.09457  -0.00001   0.00042   0.00011   0.00053  -3.09404
   D89        3.14013   0.00000  -0.00010   0.00017   0.00007   3.14020
   D90        1.01047   0.00000   0.00008   0.00018   0.00026   1.01073
   D91       -1.01531  -0.00001   0.00030   0.00014   0.00044  -1.01487
   D92        0.00781   0.00000  -0.00159   0.00118  -0.00041   0.00740
   D93       -3.13788  -0.00001  -0.00075   0.00059  -0.00015  -3.13803
   D94        2.13834   0.00000  -0.00185   0.00113  -0.00072   2.13762
   D95       -1.00735  -0.00001  -0.00101   0.00054  -0.00047  -1.00781
   D96       -2.12073   0.00000  -0.00198   0.00120  -0.00078  -2.12151
   D97        1.01677  -0.00001  -0.00114   0.00062  -0.00052   1.01625
   D98        3.13699  -0.00001   0.00025   0.00094   0.00120   3.13818
   D99        0.01027   0.00000   0.00101   0.00003   0.00104   0.01131
   D100      -0.00107   0.00000  -0.00047   0.00144   0.00097  -0.00010
   D101      -3.12778   0.00001   0.00028   0.00054   0.00081  -3.12697
   D102      -3.13761   0.00001  -0.00045  -0.00044  -0.00090  -3.13851
   D103       0.00212   0.00001  -0.00085  -0.00005  -0.00090   0.00122
   D104       0.00084   0.00001   0.00019  -0.00089  -0.00071   0.00014
   D105       3.14058   0.00000  -0.00021  -0.00049  -0.00071   3.13987
   D106       0.00090  -0.00001   0.00059  -0.00147  -0.00089   0.00002
   D107      -3.12840   0.00001  -0.00356  -0.00241  -0.00597  -3.13437
   D108       3.12847  -0.00001  -0.00013  -0.00062  -0.00074   3.12773
   D109      -0.00083   0.00001  -0.00427  -0.00155  -0.00583  -0.00666
   D110      -0.00031  -0.00001   0.00018   0.00000   0.00018  -0.00014
   D111      -3.14133  -0.00001  -0.00054   0.00037  -0.00017  -3.14150
   D112      -3.14004  -0.00001   0.00058  -0.00040   0.00018  -3.13986
   D113       0.00213   0.00000  -0.00014  -0.00003  -0.00017   0.00196
   D114      -0.00035   0.00001  -0.00046   0.00088   0.00042   0.00007
   D115       3.12577  -0.00001   0.00475   0.00205   0.00680   3.13258
   D116       3.14065   0.00001   0.00028   0.00050   0.00078   3.14143
   D117      -0.01642  -0.00002   0.00549   0.00167   0.00716  -0.00925
   D118      -0.96489  -0.00010  -0.00895  -0.00260  -0.01153  -0.97642
   D119       1.03286  -0.00018  -0.01269  -0.00301  -0.01570   1.01716
   D120      -3.08664  -0.00009  -0.01111  -0.00042  -0.01153  -3.09817
   D121       2.19364  -0.00007  -0.01466  -0.00389  -0.01853   2.17511
   D122      -2.09179  -0.00015  -0.01839  -0.00429  -0.02269  -2.11448
   D123       0.07189  -0.00006  -0.01682  -0.00170  -0.01853   0.05337
   D124      -0.77245   0.00008   0.00605   0.01994   0.02598  -0.74647
   D125      -2.75124   0.00012   0.00731   0.01897   0.02629  -2.72495
   D126       1.33166   0.00007   0.00834   0.01927   0.02760   1.35925
   D127       2.29488  -0.00003  -0.00169   0.01774   0.01604   2.31092
   D128       0.31608   0.00000  -0.00043   0.01677   0.01635   0.33244
   D129      -1.88421  -0.00005   0.00060   0.01707   0.01766  -1.86655
         Item               Value     Threshold  Converged?
 Maximum Force            0.000499     0.000450     NO 
 RMS     Force            0.000061     0.000300     YES
 Maximum Displacement     0.105204     0.001800     NO 
 RMS     Displacement     0.019049     0.001200     NO 
 Predicted change in Energy=-7.766978D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.323543   -3.139833    1.603772
      3          6           0       -2.062750   -2.723040    0.899269
      4          6           0       -1.811168   -1.757030   -0.062769
      5          7           0       -0.805417   -3.273248    1.183615
      6          6           0        0.143405   -2.651781    0.420331
      7          7           0       -0.429966   -1.709280   -0.356798
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.696694    3.914260    1.321458
     10          6           0       -1.719848    3.374368    0.313136
     11          6           0       -1.385432    2.078841   -0.047559
     12          7           0       -0.873812    4.183924   -0.456525
     13          6           0       -0.076658    3.392970   -1.236951
     14          7           0       -0.355994    2.091590   -1.016400
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.880915    0.064329    1.054651
     17          6           0        4.877231   -0.035196   -0.063265
     18          6           0        3.493032    0.037732   -0.079864
     19          7           0        5.235416   -0.234861   -1.403847
     20          6           0        4.105820   -0.276833   -2.173674
     21          7           0        3.012044   -0.113690   -1.401486
     22          1           0       -4.327086   -2.964305    3.534496
     23          1           0       -3.329100   -1.554568    3.131479
     24          1           0       -2.567441   -3.063239    3.680000
     25          1           0       -4.178258   -2.737503    1.049025
     26          1           0       -3.424119   -4.233546    1.576859
     27          1           0       -2.532157   -1.126930   -0.561317
     28          1           0       -0.632339   -4.022093    1.845575
     29          1           0        1.192912   -2.900964    0.450824
     30          1           0       -1.612575    3.299738    3.134642
     31          1           0       -2.802012    4.590472    3.395072
     32          1           0       -1.252955    4.962432    2.622606
     33          1           0       -3.503031    3.183528    1.450574
     34          1           0       -3.167135    4.827983    0.933830
     35          1           0       -1.806705    1.162786    0.336065
     36          1           0       -0.864742    5.198283   -0.442455
     37          1           0        0.662584    3.781882   -1.919934
     38          1           0        4.651011    1.212973    2.465885
     39          1           0        4.562685   -0.553172    2.699409
     40          1           0        5.999816    0.342945    3.207528
     41          1           0        6.490530   -0.850720    1.078385
     42          1           0        6.574180    0.892375    0.847085
     43          1           0        2.836507    0.199105    0.761038
     44          1           0        6.185350   -0.331166   -1.747266
     45          1           0        4.119590   -0.421365   -3.242882
     46          8           0       -0.049119   -0.383153   -4.042568
     47          1           0       -0.096607   -1.255017   -4.485470
     48          1           0       -0.377900    0.300528   -4.661098
     49         20           0        0.607543   -0.018146   -1.778533
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553221   0.000000
     3  C    2.547418   1.503210   0.000000
     4  C    3.622061   2.641359   1.386357   0.000000
     5  N    3.259062   2.556422   1.401595   2.205431   0.000000
     6  C    4.415402   3.695735   2.258668   2.203253   1.367145
     7  N    4.625139   3.776652   2.295952   1.412958   2.227068
     8  C    6.995964   7.538720   7.161742   6.578628   7.734076
     9  C    6.827517   7.087515   6.680860   5.904556   7.433452
    10  C    6.831738   6.831720   6.135106   5.145959   6.766441
    11  C    6.007880   5.806696   4.940982   3.859455   5.522415
    12  N    8.090496   7.992711   7.138481   6.027323   7.635716
    13  C    8.126160   7.828761   6.775956   5.559653   7.129425
    14  N    6.955652   6.560445   5.455591   4.223603   5.815801
    15  C    9.117364   9.245984   8.031785   7.740708   7.111564
    16  C    9.863306   9.761672   8.419940   7.983365   7.474161
    17  C    9.215882   8.925832   7.504286   6.906475   6.658241
    18  C    8.029226   7.706961   6.280707   5.599643   5.570963
    19  N   10.009451   9.525776   8.047273   7.332792   7.240056
    20  C    9.448848   8.812565   7.312877   6.454274   6.661091
    21  N    8.208631   7.637327   6.152699   5.268406   5.589146
    22  H    1.095164   2.183026   3.482793   4.552765   4.245497
    23  H    1.096323   2.201587   2.819882   3.542362   3.621742
    24  H    1.097471   2.210945   2.846561   4.035647   3.062804
    25  H    2.178653   1.095514   2.120851   2.792942   3.417776
    26  H    2.182253   1.098658   2.143381   3.379811   2.816810
    27  H    4.033469   3.060340   2.213870   1.079538   3.260844
    28  H    3.312732   2.842434   2.151537   3.187777   1.014355
    29  H    5.282484   4.667409   3.291215   3.255281   2.160762
    30  H    6.206349   6.836596   6.439985   5.986133   6.903779
    31  H    7.268950   7.952255   7.762924   7.295836   8.409223
    32  H    7.916292   8.424491   7.917837   7.257687   8.372420
    33  H    6.055032   6.327762   6.104579   5.437069   7.002739
    34  H    7.779912   7.997461   7.631436   6.796636   8.442159
    35  H    4.951533   4.735019   3.934768   2.946933   4.625940
    36  H    8.960564   8.930674   8.122980   7.029671   8.626382
    37  H    9.092790   8.730169   7.595351   6.344136   7.846139
    38  H    8.935573   9.125989   7.938581   7.548163   7.179345
    39  H    8.226989   8.371608   7.200362   7.050171   6.205881
    40  H    9.850045  10.081012   8.929351   8.724461   7.967702
    41  H   10.233801  10.091189   8.757641   8.428632   7.688339
    42  H   10.801463  10.714299   9.363253   8.840885   8.480809
    43  H    7.222330   7.057260   5.706204   5.109404   5.049695
    44  H   10.963888  10.465998   8.986455   8.295476   8.131219
    45  H   10.059399   9.288722   7.789509   6.860832   7.209911
    46  O    8.180742   7.085357   5.826794   4.564116   6.019769
    47  H    8.361964   7.144544   5.917451   4.769908   6.059224
    48  H    8.808661   7.730555   6.549684   5.237598   6.864059
    49  Ca   6.812902   6.052962   4.649467   3.437693   4.622388
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349442   0.000000
     8  C    7.553528   6.854107   0.000000
     9  C    7.210485   6.291168   1.553101   0.000000
    10  C    6.308540   5.287351   2.549946   1.504136   0.000000
    11  C    4.993501   3.918979   3.538942   2.638632   1.385758
    12  N    6.966382   5.910736   3.367834   2.560634   1.401263
    13  C    6.271685   5.189649   4.477486   3.698890   2.259024
    14  N    4.981282   3.858388   4.599294   3.777113   2.296363
    15  C    6.204196   6.614272   8.270198   8.788061   7.895236
    16  C    6.379548   6.705602   9.094975   9.405772   8.323329
    17  C    5.430423   5.572707   8.577788   8.653324   7.435607
    18  C    4.324775   4.303331   7.470384   7.436658   6.201750
    19  N    5.924331   5.946997   9.466174   9.357396   8.021861
    20  C    5.298110   5.091788   9.039981   8.720976   7.311218
    21  N    4.241463   3.935062   7.816127   7.498566   6.123502
    22  H    5.457196   5.648433   7.572775   7.407454   7.573218
    23  H    4.540099   4.538391   5.919813   5.795187   5.901454
    24  H    4.259510   4.764214   7.355832   7.366473   7.314162
    25  H    4.367994   4.133191   7.451206   6.820205   6.628746
    26  H    4.070229   4.367596   8.627234   8.184200   7.898221
    27  H    3.232250   2.190928   6.272389   5.383819   4.656844
    28  H    2.123877   3.200079   8.394706   8.217175   7.631427
    29  H    1.079113   2.169354   8.129923   7.895208   6.919748
    30  H    6.772853   6.219242   1.096321   2.200134   2.824531
    31  H    8.365094   7.706491   1.095338   2.183628   3.485444
    32  H    8.048359   7.352951   1.097039   2.208174   2.841406
    33  H    6.957638   6.053915   2.176259   1.095819   2.123659
    34  H    8.195745   7.203722   2.182308   1.098389   2.143105
    35  H    4.284968   3.259483   3.863218   3.055109   2.213406
    36  H    7.961424   6.921762   3.500602   2.848886   2.151463
    37  H    6.865742   5.812910   5.372898   4.670000   3.290692
    38  H    6.280058   6.505646   7.340136   7.911728   7.063554
    39  H    5.397072   5.966871   8.145388   8.634541   7.783963
    40  H    7.143837   7.632703   8.940569   9.588579   8.784090
    41  H    6.630449   7.119701  10.054789  10.352256   9.265381
    42  H    7.355136   7.568092   9.420144   9.762476   8.673886
    43  H    3.936551   3.944786   6.608743   6.688256   5.571650
    44  H    6.825601   6.898914  10.399360  10.311713   8.970418
    45  H    5.848413   5.539556   9.735236   9.278609   7.819968
    46  O    5.010110   3.935550   8.398871   7.365472   5.990197
    47  H    5.106411   4.166943   9.235236   8.197700   6.862415
    48  H    5.899899   4.750688   8.499969   7.363887   5.999360
    49  Ca   3.462147   2.440838   6.705833   5.999312   4.615298
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204628   0.000000
    13  C    2.203289   1.367526   0.000000
    14  N    1.413703   2.226983   1.349171   0.000000
    15  C    7.288437   7.798864   7.162695   6.809100   0.000000
    16  C    7.620559   8.054877   7.198886   6.877360   1.543118
    17  C    6.609867   7.143537   6.137661   5.728728   2.542608
    18  C    5.288343   6.033415   5.033801   4.462111   3.064404
    19  N    7.143413   7.599062   6.434838   6.068472   3.873653
    20  C    6.342193   6.902441   5.642520   5.182326   4.775979
    21  N    5.096872   5.870461   4.675876   4.044160   4.447591
    22  H    6.849654   8.885411   9.013756   7.876694  10.149019
    23  H    5.204401   7.199480   7.357969   6.272059   8.777682
    24  H    6.460094   8.514728   8.488995   7.315663   8.571437
    25  H    5.674464   7.816150   7.722144   6.495831   9.973740
    26  H    6.829437   9.027321   8.791290   7.493046   9.794875
    27  H    3.443239   5.564734   5.188011   3.911734   8.435443
    28  H    6.432146   8.526236   8.049467   6.756063   7.292385
    29  H    5.629804   7.435742   6.638825   5.429314   5.506806
    30  H    3.415932   3.771478   4.634497   4.502196   7.508930
    31  H    4.490735   4.326435   5.506106   5.629254   9.163116
    32  H    3.932229   3.198574   4.329326   4.721084   7.996774
    33  H    2.819390   3.398619   4.359666   4.145133   9.252502
    34  H    3.419850   2.758121   4.040124   4.381068   9.664223
    35  H    1.078793   3.259719   3.231279   2.190069   7.392864
    36  H    3.187159   1.014497   2.124018   3.199965   8.341481
    37  H    3.255842   2.159564   1.078980   2.170475   7.215663
    38  H    6.595890   6.920310   6.388602   6.161848   1.097013
    39  H    7.060695   7.871182   7.251929   6.707862   1.097190
    40  H    8.255351   8.684766   8.122782   7.829154   1.094530
    41  H    8.478257   9.051912   8.154609   7.740814   2.171838
    42  H    8.097130   8.246592   7.404717   7.275851   2.171323
    43  H    4.691695   5.579221   4.762276   4.114955   2.919347
    44  H    8.124892   8.478432   7.303585   7.013779   4.334475
    45  H    6.838596   7.342107   6.015099   5.594911   5.827567
    46  O    4.879266   5.864981   4.704397   3.921252   8.380759
    47  H    5.698309   6.813113   5.670719   4.827163   8.865135
    48  H    5.046014   5.745008   4.623714   4.061060   9.042780
    49  Ca   3.371286   4.647527   3.520960   2.441360   6.259543
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505664   0.000000
    18  C    2.643826   1.386218   0.000000
    19  N    2.559374   1.401899   2.205253   0.000000
    20  C    3.699923   2.259931   2.204201   1.367618   0.000000
    21  N    3.780836   2.296937   1.414554   2.226672   1.348791
    22  H   10.932774  10.307425   9.123051  11.103087  10.531838
    23  H    9.579062   8.936373   7.706467   9.780682   9.222543
    24  H    9.383435   8.865902   7.777013   9.732923   9.303868
    25  H   10.442090   9.515331   8.235594  10.044752   9.223157
    26  H   10.262948   9.446087   8.296718   9.993080   9.296347
    27  H    8.649291   7.505929   6.155578   7.863894   6.883684
    28  H    7.729611   7.063595   6.099851   7.702754   7.254756
    29  H    5.579870   4.695862   3.769365   5.185533   4.717953
    30  H    8.422983   7.966554   6.858641   8.943504   8.583131
    31  H   10.067610   9.608729   8.510593  10.531558  10.120264
    32  H    8.794430   8.352806   7.353938   9.237052   8.897791
    33  H    9.896696   9.103883   7.821967   9.807831   9.110647
    34  H   10.226153   9.452859   8.266311  10.084641   9.413374
    35  H    7.798876   6.802178   5.433779   7.387298   6.582496
    36  H    8.608293   7.778389   6.764093   8.225281   7.594769
    37  H    7.063946   5.981684   5.041423   6.108302   5.328548
    38  H    2.196277   2.829436   3.033636   4.172839   4.903291
    39  H    2.196422   2.828358   3.036064   4.170204   4.902247
    40  H    2.174085   3.478689   4.145367   4.709878   5.738352
    41  H    1.099776   2.138032   3.334049   2.848872   4.073337
    42  H    1.099709   2.137466   3.329133   2.851254   4.072448
    43  H    3.061501   2.213352   1.078973   3.260340   3.232678
    44  H    2.846020   2.152819   3.188243   1.014685   2.123492
    45  H    4.669792   3.291369   3.256997   2.159143   1.079021
    46  O    7.832444   6.342306   5.331697   5.908565   4.557147
    47  H    8.256172   6.766307   5.828041   6.242401   4.895062
    48  H    8.479289   6.990649   6.003406   6.511961   5.159881
    49  Ca   5.986834   4.601377   3.348827   4.648071   3.530014
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.292618   0.000000
    23  H    7.926791   1.773629   0.000000
    24  H    8.102591   1.768420   1.776819   0.000000
    25  H    8.036780   2.500230   2.541066   3.102073   0.000000
    26  H    8.201704   2.501732   3.098838   2.554744   1.756553
    27  H    5.698307   4.834604   3.801939   4.662542   2.810123
    28  H    6.253042   4.197919   3.874888   2.833573   3.854634
    29  H    3.809092   6.323244   5.426536   4.959250   5.406850
    30  H    7.322230   6.838618   5.148859   6.457295   6.883371
    31  H    8.884782   7.708433   6.173233   7.662603   7.816469
    32  H    7.755679   8.550730   6.858616   8.201057   8.385854
    33  H    7.839138   6.543520   5.030432   6.698340   5.972920
    34  H    8.249611   8.296307   6.752248   8.376901   7.633624
    35  H    5.279092   5.797858   4.185217   5.442417   4.620046
    36  H    6.645771   9.717604   8.027893   9.388640   8.728150
    37  H    4.578671  10.007930   8.362297   9.415307   8.645857
    38  H    4.404862   9.959810   8.472572   8.477388   9.775977
    39  H    4.406242   9.248727   7.966790   7.622380   9.159647
    40  H    5.511652  10.848490   9.520243   9.231642  10.850875
    41  H    4.335071  11.292499  10.056627   9.680417  10.834383
    42  H    4.330941  11.871553  10.453753  10.355748  11.350406
    43  H    2.192068   8.307605   6.834404   6.954558   7.610094
    44  H    3.199489  12.055776  10.762139  10.655083  11.000639
    45  H    2.170729  11.124106   9.869125   9.981091   9.624928
    46  O    4.051992   9.076080   7.974800   8.553529   6.965420
    47  H    4.525184   9.227051   8.279895   8.720641   7.034790
    48  H    4.721056   9.665555   8.536698   9.256507   7.501856
    49  Ca   2.435758   7.826793   6.478115   7.010613   6.188205
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.875365   0.000000
    28  H    2.812643   4.217157   0.000000
    29  H    4.935657   4.248266   2.556130   0.000000
    30  H    7.903085   5.839618   7.498785   7.315897   0.000000
    31  H    9.030847   6.958054   9.015803   8.986079   1.774423
    32  H    9.506500   6.989567   9.039394   8.516566   1.776530
    33  H    7.418569   4.854930   7.766458   7.750639   2.534445
    34  H    9.087950   6.172491   9.250963   8.887065   3.097704
    35  H    5.768535   2.564054   5.526367   5.052220   3.526512
    36  H    9.979351   6.542379   9.502865   8.404147   4.118174
    37  H    9.652761   6.012375   8.761159   7.110708   5.563952
    38  H    9.780729   8.138612   7.463544   5.739634   6.635837
    39  H    8.865343   7.829324   6.304817   4.682268   7.291652
    40  H   10.602543   9.442420   8.055679   6.420958   8.166789
    41  H   10.487720   9.174628   7.834632   5.715076   9.333532
    42  H   11.259380   9.433269   8.779686   6.595793   8.834664
    43  H    7.714234   5.685908   5.570245   3.522508   5.919650
    44  H   10.891294   8.833722   8.544725   6.029917   9.890608
    45  H    9.729860   7.206550   7.838270   5.325159   9.347575
    46  O    7.602244   4.340252   6.946384   5.298356   8.217081
    47  H    7.529662   4.620313   6.930068   5.360876   9.006112
    48  H    8.291524   4.846304   7.815790   6.232875   8.443533
    49  Ca   6.729231   3.545241   5.541034   3.690979   6.330606
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770490   0.000000
    33  H    2.500398   3.098548   0.000000
    34  H    2.499488   2.556194   1.756156   0.000000
    35  H    4.700765   4.469029   2.864096   3.954967   0.000000
    36  H    4.341551   3.098538   3.821435   2.707822   4.216471
    37  H    6.395822   5.069286   5.391725   4.889279   4.248127
    38  H    8.235195   6.995700   8.449990   8.748651   6.800055
    39  H    9.009982   8.015576   8.976541   9.582496   7.007070
    40  H    9.774909   8.618845  10.072731  10.455538   8.358182
    41  H   11.014761   9.805045  10.783549  11.204422   8.570260
    42  H   10.396208   8.998994  10.351993  10.506654   8.400804
    43  H    7.616767   6.548162   7.040737   7.582882   4.761166
    44  H   11.464678  10.121578  10.790921  11.012451   8.393158
    45  H   10.820791   9.604867   9.650292   9.904390   7.102068
    46  O    9.361295   8.628386   7.404412   7.851273   4.965024
    47  H   10.178010   9.514124   8.157268   8.706310   5.658392
    48  H    9.443612   8.692031   7.445177   7.718866   5.268454
    49  Ca   7.722086   6.902002   6.129817   6.714914   3.419754
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553794   0.000000
    38  H    7.400315   6.460824   0.000000
    39  H    8.509261   7.439208   1.783706   0.000000
    40  H    9.166179   8.161078   1.768123   1.768208   0.000000
    41  H    9.643828   8.025950   3.093189   2.536305   2.489756
    42  H    8.691451   7.138110   2.534143   3.093029   2.490674
    43  H    6.335568   4.974921   2.688281   2.702386   4.001566
    44  H    9.054344   6.888245   4.742278   4.738697   5.003882
    45  H    8.016633   5.600747   5.961837   5.960246   6.762190
    46  O    6.691672   4.728595   8.185279   8.170183   9.469991
    47  H    7.653828   5.703393   8.772239   8.592093   9.944952
    48  H    6.482435   4.551528   8.770199   8.905911  10.128788
    49  Ca   5.582460   3.803056   5.990023   5.998447   7.353081
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760362   0.000000
    43  H    3.815065   3.802397   0.000000
    44  H    2.889182   2.894632   4.217526   0.000000
    45  H    4.947631   4.947601   4.250019   2.551934   0.000000
    46  O    8.319242   8.330892   5.633870   6.643773   4.244890
    47  H    8.631935   8.806068   6.184131   6.914784   4.473848
    48  H    9.024543   8.889420   6.304146   7.208725   4.770732
    49  Ca   6.592776   6.582072   3.385986   5.586671   3.826406
                   46         47         48         49
    46  O    0.000000
    47  H    0.979063   0.000000
    48  H    0.978824   1.590500   0.000000
    49  Ca   2.385432   3.058297   3.062977   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.381238   -3.210520   -1.826883
      2          6           0        3.960771   -3.541167   -0.368673
      3          6           0        2.587404   -3.034636   -0.026726
      4          6           0        2.155702   -1.968015    0.746539
      5          7           0        1.410827   -3.595266   -0.542314
      6          6           0        0.334731   -2.883130   -0.090688
      7          7           0        0.746852   -1.870665    0.700554
      8          6           0        3.254626    3.664056   -2.470677
      9          6           0        3.554599    3.510400   -0.954587
     10          6           0        2.349969    3.094518   -0.155629
     11          6           0        1.891652    1.849572    0.244845
     12          7           0        1.379436    3.992958    0.307414
     13          6           0        0.392929    3.300708    0.953727
     14          7           0        0.666161    1.979593    0.937538
     15          6           0       -4.023972   -0.116514   -3.531559
     16          6           0       -4.989595   -0.174094   -2.329283
     17          6           0       -4.278364   -0.166887   -1.002211
     18          6           0       -2.934337   -0.111083   -0.667430
     19          7           0       -4.946211   -0.217248    0.229359
     20          6           0       -4.029374   -0.191729    1.243824
     21          7           0       -2.780454   -0.126711    0.738642
     22          1           0        5.392256   -3.586525   -2.016215
     23          1           0        4.382305   -2.128579   -2.003877
     24          1           0        3.712411   -3.676956   -2.561424
     25          1           0        4.677498   -3.093264    0.328345
     26          1           0        4.010577   -4.626975   -0.208707
     27          1           0        2.764243   -1.297893    1.334771
     28          1           0        1.368255   -4.408228   -1.147454
     29          1           0       -0.687533   -3.120114   -0.342285
     30          1           0        2.899904    2.720027   -2.900680
     31          1           0        4.165569    3.959518   -3.002327
     32          1           0        2.494543    4.432594   -2.658076
     33          1           0        4.340397    2.759354   -0.815770
     34          1           0        3.956299    4.453975   -0.561188
     35          1           0        2.355465    0.892205    0.065621
     36          1           0        1.412539    5.000026    0.189419
     37          1           0       -0.469665    3.770258    1.400550
     38          1           0       -3.422040    0.800531   -3.519455
     39          1           0       -3.349108   -0.981481   -3.546328
     40          1           0       -4.593202   -0.125738   -4.466380
     41          1           0       -5.611328   -1.078215   -2.403591
     42          1           0       -5.680076    0.680579   -2.375443
     43          1           0       -2.094389   -0.049337   -1.341860
     44          1           0       -5.952960   -0.263589    0.347235
     45          1           0       -4.297239   -0.220895    2.288661
     46          8           0       -0.431001   -0.153028    4.039857
     47          1           0       -0.521202   -0.973085    4.567052
     48          1           0       -0.229491    0.588427    4.646267
     49         20           0       -0.528008   -0.023495    1.659920
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1806525      0.1332013      0.1077582
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1876.7601167673 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12408 LenP2D=   47842.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002870    0.000734   -0.000272 Ang=  -0.34 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11937270     A.U. after    9 cycles
            NFock=  9  Conv=0.92D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12408 LenP2D=   47842.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000019873   -0.000025689   -0.000105692
      3        6           0.000009350    0.000008804    0.000025480
      4        6           0.000005959   -0.000154020    0.000071020
      5        7           0.000051573    0.000033993   -0.000045315
      6        6           0.000138583    0.000010513    0.000123195
      7        7          -0.000089708    0.000257596   -0.000383580
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000023501   -0.000074276    0.000067921
     10        6           0.000057996    0.000020560    0.000019933
     11        6           0.000009704    0.000193174    0.000140026
     12        7          -0.000053265   -0.000025245   -0.000154169
     13        6           0.000131630    0.000069906   -0.000002944
     14        7          -0.000060083   -0.000476253   -0.000044840
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000168231   -0.000013517   -0.000095937
     17        6          -0.000429600    0.000133075    0.000432946
     18        6           0.000385013    0.000063052    0.000060787
     19        7          -0.000027750   -0.000077445   -0.000445737
     20        6           0.000269107   -0.000099337    0.000129483
     21        7          -0.000410332   -0.000042064   -0.000046485
     22        1           0.000007029    0.000003606    0.000005027
     23        1          -0.000002144    0.000002192   -0.000011048
     24        1           0.000004754   -0.000004610    0.000001339
     25        1          -0.000008251   -0.000007301   -0.000002174
     26        1          -0.000008779    0.000012622    0.000006762
     27        1          -0.000001746    0.000031158    0.000015462
     28        1          -0.000005274    0.000009937    0.000018371
     29        1           0.000004768   -0.000005696   -0.000026947
     30        1           0.000008988    0.000006599    0.000008093
     31        1           0.000005146    0.000003320    0.000005079
     32        1           0.000012044    0.000003914    0.000015146
     33        1          -0.000002107   -0.000017319   -0.000012833
     34        1          -0.000023503   -0.000004979   -0.000016484
     35        1           0.000003144   -0.000041623   -0.000012056
     36        1           0.000062909    0.000004180    0.000069241
     37        1          -0.000023327    0.000004471   -0.000032089
     38        1          -0.000003213   -0.000000952   -0.000000365
     39        1          -0.000006251    0.000000214   -0.000004434
     40        1          -0.000009682    0.000004376    0.000003423
     41        1          -0.000018881    0.000003314   -0.000013228
     42        1          -0.000028366    0.000013690    0.000003584
     43        1          -0.000037185   -0.000008546   -0.000013572
     44        1           0.000016269   -0.000010436    0.000055298
     45        1          -0.000049359   -0.000015631   -0.000012741
     46        8          -0.000120773   -0.000237061   -0.000489289
     47        1          -0.000068017   -0.000018036   -0.000008672
     48        1           0.000024345    0.000142930   -0.000045431
     49       20           0.000154693    0.000317564    0.000780890
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000780890 RMS     0.000138444

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000578170 RMS     0.000069542
 Search for a local minimum.
 Step number  40 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
                                                     39   40
 DE= -1.19D-05 DEPred=-7.77D-06 R= 1.53D+00
 TightC=F SS=  1.41D+00  RLast= 8.54D-02 DXNew= 3.6199D+00 2.5633D-01
 Trust test= 1.53D+00 RLast= 8.54D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00034   0.00099   0.00161   0.00229   0.00230
     Eigenvalues ---    0.00231   0.00292   0.00448   0.00511   0.00937
     Eigenvalues ---    0.01407   0.01479   0.01525   0.01648   0.01836
     Eigenvalues ---    0.01856   0.01885   0.01910   0.01984   0.02001
     Eigenvalues ---    0.02248   0.02267   0.02308   0.02445   0.02858
     Eigenvalues ---    0.02897   0.03308   0.03635   0.03768   0.04008
     Eigenvalues ---    0.04069   0.04126   0.04209   0.04578   0.04758
     Eigenvalues ---    0.05325   0.05327   0.05344   0.05354   0.05358
     Eigenvalues ---    0.05399   0.05547   0.05550   0.05568   0.08032
     Eigenvalues ---    0.08568   0.08972   0.09327   0.09467   0.09490
     Eigenvalues ---    0.09796   0.09996   0.11606   0.12045   0.12899
     Eigenvalues ---    0.12923   0.12974   0.14213   0.15283   0.15739
     Eigenvalues ---    0.15991   0.15994   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16005   0.16006
     Eigenvalues ---    0.16009   0.16014   0.16020   0.16045   0.16078
     Eigenvalues ---    0.16125   0.16305   0.16711   0.18815   0.20716
     Eigenvalues ---    0.21090   0.22069   0.22770   0.23251   0.23440
     Eigenvalues ---    0.23460   0.23769   0.24083   0.24569   0.24969
     Eigenvalues ---    0.27252   0.27446   0.27880   0.28481   0.31959
     Eigenvalues ---    0.32014   0.32432   0.33712   0.33723   0.33785
     Eigenvalues ---    0.33795   0.33874   0.33912   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34212   0.34238
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36138   0.36244
     Eigenvalues ---    0.36324   0.36360   0.36409   0.39153   0.39313
     Eigenvalues ---    0.40345   0.42624   0.43022   0.43194   0.45361
     Eigenvalues ---    0.45450   0.45578   0.45632   0.45691   0.47653
     Eigenvalues ---    0.49105   0.49707   0.50359   0.52743   0.53143
     Eigenvalues ---    0.54341   0.54962   0.569041000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-3.16763143D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.17714   -0.85409   -1.25862    0.92158    0.01400
 Iteration  1 RMS(Cart)=  0.02561954 RMS(Int)=  0.00013359
 Iteration  2 RMS(Cart)=  0.00025570 RMS(Int)=  0.00000765
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000765
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00003   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00006   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00002   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00007   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93516   0.00003  -0.00001   0.00003   0.00002   2.93518
    R2        2.06956   0.00000  -0.00001  -0.00001  -0.00001   2.06956
    R3        2.07175   0.00000   0.00000   0.00000  -0.00001   2.07174
    R4        2.07392   0.00001   0.00003   0.00000   0.00003   2.07395
    R5        2.84065  -0.00002  -0.00001  -0.00004  -0.00006   2.84060
    R6        2.07022   0.00000   0.00000   0.00000   0.00000   2.07022
    R7        2.07616  -0.00001   0.00001  -0.00002  -0.00001   2.07615
    R8        2.61983  -0.00006  -0.00009  -0.00001  -0.00010   2.61973
    R9        2.64863   0.00004   0.00028  -0.00007   0.00021   2.64885
   R10        2.67010  -0.00003  -0.00026   0.00004  -0.00022   2.66989
   R11        2.04003   0.00001  -0.00003   0.00000  -0.00003   2.04000
   R12        2.58353  -0.00002  -0.00015  -0.00001  -0.00017   2.58336
   R13        1.91685   0.00000  -0.00001   0.00000  -0.00001   1.91684
   R14        2.55008   0.00008   0.00021   0.00001   0.00021   2.55029
   R15        2.03923   0.00001   0.00002   0.00000   0.00002   2.03925
   R16        4.61252  -0.00034   0.00043  -0.00102  -0.00060   4.61191
   R17        2.93494  -0.00005  -0.00012  -0.00006  -0.00018   2.93476
   R18        2.07175   0.00000  -0.00003   0.00001  -0.00003   2.07171
   R19        2.06989   0.00000   0.00000  -0.00001   0.00000   2.06989
   R20        2.07310   0.00001   0.00004   0.00002   0.00006   2.07316
   R21        2.84241  -0.00002  -0.00013   0.00002  -0.00012   2.84229
   R22        2.07080   0.00001  -0.00002   0.00001  -0.00001   2.07079
   R23        2.07566   0.00001   0.00007   0.00001   0.00008   2.07573
   R24        2.61870  -0.00012  -0.00028   0.00002  -0.00027   2.61844
   R25        2.64800   0.00007   0.00059  -0.00008   0.00051   2.64851
   R26        2.67151  -0.00002   0.00000  -0.00003  -0.00003   2.67148
   R27        2.03862   0.00003  -0.00005   0.00000  -0.00005   2.03858
   R28        2.58425   0.00001  -0.00024   0.00007  -0.00017   2.58408
   R29        1.91712   0.00001  -0.00001   0.00000  -0.00002   1.91711
   R30        2.54956   0.00008   0.00010   0.00003   0.00013   2.54969
   R31        2.03898   0.00001   0.00002   0.00000   0.00002   2.03900
   R32        4.61350  -0.00035  -0.00097  -0.00059  -0.00157   4.61194
   R33        2.91607   0.00001  -0.00005   0.00009   0.00005   2.91612
   R34        2.07305   0.00000  -0.00001   0.00001   0.00000   2.07305
   R35        2.07339   0.00000   0.00001  -0.00002  -0.00002   2.07337
   R36        2.06836   0.00000   0.00001  -0.00001   0.00001   2.06837
   R37        2.84529   0.00000   0.00003  -0.00002   0.00000   2.84530
   R38        2.07828  -0.00001   0.00003  -0.00005  -0.00002   2.07826
   R39        2.07815  -0.00001  -0.00003  -0.00001  -0.00004   2.07811
   R40        2.61957  -0.00020  -0.00001  -0.00009  -0.00011   2.61946
   R41        2.64921   0.00030  -0.00008   0.00022   0.00014   2.64935
   R42        2.67312   0.00017  -0.00002   0.00016   0.00013   2.67325
   R43        2.03896   0.00001   0.00001   0.00003   0.00005   2.03901
   R44        2.58442  -0.00018   0.00011  -0.00015  -0.00003   2.58439
   R45        1.91748   0.00000   0.00001   0.00000   0.00000   1.91748
   R46        2.54885   0.00009   0.00002   0.00002   0.00004   2.54889
   R47        2.03905   0.00001   0.00001  -0.00001   0.00000   2.03905
   R48        4.60292  -0.00016  -0.00274   0.00009  -0.00266   4.60026
   R49        1.85016   0.00002   0.00008   0.00001   0.00009   1.85025
   R50        1.84971   0.00012   0.00000   0.00005   0.00005   1.84976
   R51        4.50781   0.00058   0.00261   0.00111   0.00372   4.51153
    A1        1.91678   0.00001   0.00007   0.00000   0.00006   1.91684
    A2        1.94112  -0.00002  -0.00003  -0.00003  -0.00005   1.94107
    A3        1.95294   0.00000   0.00010  -0.00001   0.00009   1.95303
    A4        1.88601   0.00000  -0.00003   0.00001  -0.00002   1.88599
    A5        1.87651   0.00000  -0.00009   0.00000  -0.00010   1.87641
    A6        1.88807   0.00001  -0.00003   0.00003   0.00001   1.88807
    A7        1.97051  -0.00007  -0.00021  -0.00015  -0.00038   1.97013
    A8        1.91048   0.00001  -0.00004   0.00001  -0.00003   1.91045
    A9        1.91220   0.00002   0.00018  -0.00002   0.00017   1.91237
   A10        1.89149   0.00002   0.00014   0.00003   0.00018   1.89167
   A11        1.91912   0.00003  -0.00002   0.00012   0.00010   1.91922
   A12        1.85644  -0.00001  -0.00004   0.00003  -0.00001   1.85642
   A13        2.30585  -0.00008   0.00064  -0.00021   0.00043   2.30629
   A14        2.15134   0.00007  -0.00064   0.00018  -0.00046   2.15088
   A15        1.82505   0.00001   0.00000   0.00000   0.00000   1.82505
   A16        1.92340   0.00002   0.00008  -0.00002   0.00005   1.92345
   A17        2.22179   0.00000   0.00009  -0.00001   0.00008   2.22187
   A18        2.13771  -0.00001  -0.00015   0.00004  -0.00011   2.13760
   A19        1.90802   0.00001  -0.00011   0.00005  -0.00005   1.90797
   A20        2.18372  -0.00001  -0.00015   0.00001  -0.00014   2.18359
   A21        2.19138   0.00000   0.00025  -0.00007   0.00019   2.19157
   A22        1.92211  -0.00003   0.00004  -0.00005  -0.00001   1.92210
   A23        2.15824   0.00003   0.00005   0.00000   0.00005   2.15828
   A24        2.20283   0.00000  -0.00008   0.00005  -0.00004   2.20280
   A25        1.84617   0.00000  -0.00001   0.00001   0.00001   1.84617
   A26        2.16534   0.00025   0.00494  -0.00005   0.00487   2.17021
   A27        2.26367  -0.00025  -0.00540  -0.00019  -0.00560   2.25807
   A28        1.93925   0.00001  -0.00004   0.00002  -0.00002   1.93923
   A29        1.91757   0.00000  -0.00002   0.00002   0.00000   1.91757
   A30        1.94968   0.00002   0.00030   0.00006   0.00036   1.95004
   A31        1.88703  -0.00001   0.00003   0.00000   0.00003   1.88706
   A32        1.88816  -0.00002  -0.00008  -0.00003  -0.00012   1.88805
   A33        1.88003  -0.00001  -0.00019  -0.00008  -0.00027   1.87976
   A34        1.97272   0.00003   0.00020   0.00028   0.00048   1.97320
   A35        1.90707   0.00000  -0.00012   0.00004  -0.00008   1.90699
   A36        1.91269   0.00000   0.00026  -0.00012   0.00015   1.91284
   A37        1.89390  -0.00003  -0.00024  -0.00024  -0.00048   1.89342
   A38        1.91790  -0.00001  -0.00010   0.00006  -0.00004   1.91786
   A39        1.85579   0.00000  -0.00003  -0.00005  -0.00007   1.85572
   A40        2.30068  -0.00017   0.00084  -0.00039   0.00044   2.30111
   A41        2.15669   0.00016  -0.00078   0.00045  -0.00032   2.15637
   A42        1.82497   0.00001  -0.00005  -0.00002  -0.00007   1.82490
   A43        1.92376   0.00004   0.00013   0.00002   0.00015   1.92391
   A44        2.22315   0.00001   0.00008   0.00002   0.00010   2.22325
   A45        2.13616  -0.00005  -0.00022  -0.00004  -0.00027   2.13589
   A46        1.90843   0.00000  -0.00014   0.00005  -0.00010   1.90833
   A47        2.18393   0.00000  -0.00016   0.00007  -0.00009   2.18384
   A48        2.19076   0.00000   0.00029  -0.00010   0.00019   2.19095
   A49        1.92188  -0.00005   0.00013  -0.00006   0.00008   1.92196
   A50        2.15572   0.00002   0.00013  -0.00001   0.00012   2.15584
   A51        2.20558   0.00002  -0.00027   0.00007  -0.00020   2.20538
   A52        1.84574   0.00000  -0.00007   0.00001  -0.00007   1.84568
   A53        2.08695   0.00007   0.00153   0.00129   0.00278   2.08974
   A54        2.34733  -0.00008  -0.00096  -0.00109  -0.00205   2.34528
   A55        1.94545   0.00000   0.00011  -0.00004   0.00007   1.94552
   A56        1.94547  -0.00001  -0.00005  -0.00006  -0.00011   1.94535
   A57        1.91737   0.00002   0.00002   0.00002   0.00003   1.91741
   A58        1.89829   0.00000  -0.00005   0.00004  -0.00001   1.89828
   A59        1.87741  -0.00001   0.00004  -0.00008  -0.00004   1.87737
   A60        1.87732   0.00000  -0.00007   0.00013   0.00005   1.87737
   A61        1.97245  -0.00003  -0.00011  -0.00012  -0.00025   1.97220
   A62        1.90900   0.00001  -0.00018  -0.00008  -0.00026   1.90874
   A63        1.90837   0.00000   0.00028  -0.00002   0.00027   1.90864
   A64        1.90766   0.00000  -0.00007  -0.00005  -0.00012   1.90755
   A65        1.90696   0.00000   0.00011   0.00013   0.00025   1.90721
   A66        1.85576   0.00001  -0.00003   0.00016   0.00013   1.85589
   A67        2.30642   0.00019  -0.00030   0.00019  -0.00013   2.30629
   A68        2.15208  -0.00018   0.00027  -0.00020   0.00009   2.15216
   A69        1.82469  -0.00001   0.00003   0.00002   0.00005   1.82473
   A70        1.92313   0.00003  -0.00001   0.00000  -0.00001   1.92312
   A71        2.22197   0.00002  -0.00013   0.00004  -0.00009   2.22188
   A72        2.13799  -0.00005   0.00014  -0.00006   0.00008   2.13807
   A73        1.90881  -0.00001   0.00002  -0.00007  -0.00005   1.90876
   A74        2.18506  -0.00005   0.00023  -0.00014   0.00009   2.18515
   A75        2.18931   0.00006  -0.00025   0.00021  -0.00004   2.18928
   A76        1.92178   0.00004  -0.00007   0.00012   0.00004   1.92182
   A77        2.15477   0.00003   0.00002   0.00008   0.00010   2.15488
   A78        2.20663  -0.00007   0.00006  -0.00020  -0.00015   2.20648
   A79        1.84637  -0.00005   0.00004  -0.00008  -0.00003   1.84634
   A80        2.06700   0.00010  -0.00049  -0.00068  -0.00120   2.06580
   A81        2.36978  -0.00006   0.00045   0.00078   0.00126   2.37104
   A82        1.89636   0.00003   0.00008   0.00006   0.00010   1.89646
   A83        2.18825   0.00007  -0.00490  -0.00111  -0.00604   2.18222
   A84        2.19610  -0.00010   0.00410   0.00121   0.00528   2.20138
   A85        1.82259   0.00003  -0.00336   0.00014  -0.00324   1.81935
   A86        1.87786  -0.00007   0.00061   0.00108   0.00168   1.87954
   A87        1.90690  -0.00003  -0.00024  -0.00039  -0.00061   1.90628
   A88        1.95539  -0.00001  -0.00263  -0.00170  -0.00435   1.95104
   A89        1.89639   0.00003   0.00518   0.00261   0.00780   1.90419
   A90        1.99617   0.00005   0.00006  -0.00161  -0.00154   1.99463
    D1        3.12542   0.00000   0.00007   0.00015   0.00022   3.12564
    D2        1.01685   0.00000   0.00006   0.00021   0.00027   1.01712
    D3       -1.01257   0.00000   0.00003   0.00018   0.00021  -1.01236
    D4        1.03856   0.00000   0.00008   0.00015   0.00023   1.03879
    D5       -1.07001   0.00000   0.00007   0.00021   0.00028  -1.06973
    D6       -3.09943   0.00000   0.00004   0.00017   0.00022  -3.09922
    D7       -1.07524   0.00000   0.00007   0.00013   0.00020  -1.07504
    D8        3.09937   0.00001   0.00005   0.00020   0.00025   3.09962
    D9        1.06995   0.00000   0.00003   0.00016   0.00018   1.07014
   D10       -1.84220   0.00002  -0.00272   0.00030  -0.00242  -1.84461
   D11        1.24517   0.00001  -0.00276  -0.00040  -0.00317   1.24201
   D12        0.27715   0.00000  -0.00281   0.00023  -0.00258   0.27457
   D13       -2.91867   0.00000  -0.00285  -0.00048  -0.00333  -2.92199
   D14        2.29965   0.00002  -0.00279   0.00035  -0.00244   2.29721
   D15       -0.89617   0.00001  -0.00283  -0.00036  -0.00319  -0.89936
   D16        3.08872   0.00002  -0.00052  -0.00045  -0.00098   3.08773
   D17       -0.07836   0.00002   0.00006  -0.00015  -0.00009  -0.07845
   D18       -0.00604   0.00002  -0.00047   0.00015  -0.00032  -0.00636
   D19        3.11008   0.00003   0.00011   0.00045   0.00057   3.11065
   D20       -3.09796  -0.00001   0.00063  -0.00009   0.00055  -3.09741
   D21        0.05415   0.00000   0.00063   0.00015   0.00079   0.05493
   D22        0.00208  -0.00002   0.00063  -0.00063  -0.00001   0.00208
   D23       -3.12899  -0.00001   0.00063  -0.00040   0.00023  -3.12876
   D24        0.00778  -0.00001   0.00014   0.00038   0.00053   0.00831
   D25       -3.00961   0.00002   0.00427   0.00221   0.00652  -3.00309
   D26       -3.10978  -0.00002  -0.00041   0.00010  -0.00032  -3.11010
   D27        0.15601   0.00002   0.00372   0.00193   0.00568   0.16169
   D28        0.00279   0.00001  -0.00057   0.00091   0.00034   0.00313
   D29       -3.13462   0.00002  -0.00073   0.00022  -0.00050  -3.13512
   D30        3.13381   0.00000  -0.00058   0.00068   0.00010   3.13391
   D31       -0.00360   0.00001  -0.00073  -0.00001  -0.00074  -0.00434
   D32       -0.00635   0.00000   0.00026  -0.00078  -0.00052  -0.00688
   D33        3.00146   0.00001  -0.00316  -0.00274  -0.00587   2.99559
   D34        3.13092  -0.00001   0.00043  -0.00007   0.00035   3.13127
   D35       -0.14445   0.00000  -0.00300  -0.00203  -0.00500  -0.14946
   D36        0.79624   0.00005   0.00421  -0.00118   0.00303   0.79928
   D37        2.87682   0.00002  -0.00024  -0.00256  -0.00282   2.87400
   D38       -1.22986   0.00002   0.00007  -0.00408  -0.00402  -1.23387
   D39       -2.18978   0.00007   0.00871   0.00109   0.00981  -2.17997
   D40       -0.10921   0.00004   0.00425  -0.00028   0.00396  -0.10525
   D41        2.06731   0.00003   0.00457  -0.00181   0.00276   2.07007
   D42       -1.04653   0.00001   0.00042   0.00053   0.00095  -1.04558
   D43        1.06417   0.00000   0.00016   0.00043   0.00060   1.06477
   D44        3.09114   0.00000   0.00021   0.00033   0.00055   3.09169
   D45       -3.13399   0.00001   0.00042   0.00050   0.00092  -3.13307
   D46       -1.02329   0.00000   0.00017   0.00041   0.00057  -1.02272
   D47        1.00368   0.00000   0.00022   0.00031   0.00052   1.00420
   D48        1.06383   0.00001   0.00048   0.00054   0.00103   1.06486
   D49       -3.10866   0.00000   0.00023   0.00045   0.00068  -3.10798
   D50       -1.08168   0.00000   0.00028   0.00035   0.00063  -1.08105
   D51        1.63832   0.00001   0.01305   0.00386   0.01690   1.65522
   D52       -1.45192   0.00000   0.01282   0.00263   0.01544  -1.43648
   D53       -0.47984   0.00000   0.01323   0.00380   0.01703  -0.46280
   D54        2.71311  -0.00001   0.01300   0.00257   0.01557   2.72868
   D55       -2.50225   0.00003   0.01346   0.00396   0.01741  -2.48484
   D56        0.69070   0.00002   0.01323   0.00273   0.01595   0.70665
   D57       -3.09648  -0.00003  -0.00051  -0.00090  -0.00140  -3.09788
   D58        0.02867  -0.00001  -0.00144  -0.00075  -0.00219   0.02648
   D59        0.00091  -0.00001  -0.00033   0.00018  -0.00015   0.00075
   D60        3.12606   0.00000  -0.00127   0.00032  -0.00094   3.12512
   D61        3.10258   0.00000   0.00057   0.00064   0.00121   3.10379
   D62       -0.05078   0.00004  -0.00034   0.00156   0.00122  -0.04956
   D63        0.00052   0.00000   0.00037  -0.00029   0.00007   0.00059
   D64        3.13035   0.00004  -0.00055   0.00063   0.00008   3.13043
   D65       -0.00200   0.00002   0.00018   0.00000   0.00018  -0.00182
   D66        3.06621  -0.00001   0.00594   0.00232   0.00827   3.07447
   D67       -3.12812   0.00001   0.00106  -0.00014   0.00092  -3.12720
   D68       -0.05992  -0.00003   0.00682   0.00218   0.00901  -0.05091
   D69       -0.00183   0.00001  -0.00027   0.00031   0.00004  -0.00180
   D70       -3.14091   0.00000   0.00129  -0.00029   0.00100  -3.13991
   D71       -3.13160  -0.00003   0.00065  -0.00061   0.00003  -3.13157
   D72        0.01251  -0.00004   0.00221  -0.00122   0.00099   0.01350
   D73        0.00231  -0.00002   0.00006  -0.00019  -0.00013   0.00218
   D74       -3.04977   0.00001  -0.00712  -0.00318  -0.01029  -3.06006
   D75        3.14129   0.00000  -0.00155   0.00044  -0.00112   3.14017
   D76        0.08922   0.00003  -0.00873  -0.00256  -0.01128   0.07794
   D77       -0.10202   0.00003  -0.01418  -0.00327  -0.01745  -0.11946
   D78       -2.12933   0.00010  -0.01168  -0.00381  -0.01548  -2.14481
   D79        1.93139   0.00002  -0.01378  -0.00246  -0.01625   1.91514
   D80        2.94049  -0.00001  -0.00631  -0.00002  -0.00634   2.93415
   D81        0.91317   0.00006  -0.00381  -0.00056  -0.00437   0.90881
   D82       -1.30930  -0.00002  -0.00591   0.00079  -0.00513  -1.31443
   D83       -1.06371   0.00000   0.00025  -0.00019   0.00005  -1.06366
   D84        3.09001   0.00001   0.00054   0.00001   0.00055   3.09056
   D85        1.06440  -0.00001   0.00052  -0.00012   0.00039   1.06480
   D86        1.06103   0.00000   0.00022  -0.00022   0.00001   1.06104
   D87       -1.06844   0.00001   0.00052  -0.00001   0.00051  -1.06792
   D88       -3.09404  -0.00001   0.00050  -0.00014   0.00036  -3.09368
   D89        3.14020   0.00000   0.00011  -0.00009   0.00003   3.14023
   D90        1.01073   0.00001   0.00041   0.00012   0.00053   1.01127
   D91       -1.01487  -0.00001   0.00039  -0.00001   0.00038  -1.01449
   D92        0.00740   0.00000  -0.00139   0.00441   0.00303   0.01043
   D93       -3.13803   0.00001  -0.00119   0.00565   0.00445  -3.13358
   D94        2.13762   0.00000  -0.00175   0.00419   0.00244   2.14006
   D95       -1.00781   0.00001  -0.00155   0.00542   0.00387  -1.00394
   D96       -2.12151   0.00001  -0.00175   0.00442   0.00267  -2.11884
   D97        1.01625   0.00002  -0.00156   0.00566   0.00410   1.02034
   D98        3.13818  -0.00003   0.00099  -0.00055   0.00044   3.13862
   D99        0.01131   0.00000   0.00108   0.00054   0.00162   0.01293
   D100      -0.00010  -0.00003   0.00083  -0.00162  -0.00079  -0.00088
   D101      -3.12697   0.00000   0.00092  -0.00053   0.00039  -3.12658
   D102      -3.13851   0.00002  -0.00077   0.00013  -0.00064  -3.13915
   D103       0.00122   0.00001  -0.00057  -0.00027  -0.00084   0.00038
   D104       0.00014   0.00003  -0.00063   0.00108   0.00045   0.00059
   D105       3.13987   0.00002  -0.00042   0.00067   0.00025   3.14013
   D106       0.00002   0.00003  -0.00073   0.00157   0.00084   0.00086
   D107      -3.13437   0.00005  -0.00436  -0.00119  -0.00555  -3.13992
   D108       3.12773   0.00000  -0.00081   0.00054  -0.00027   3.12746
   D109      -0.00666   0.00002  -0.00444  -0.00222  -0.00666  -0.01332
   D110      -0.00014  -0.00001   0.00020  -0.00014   0.00006  -0.00007
   D111      -3.14150  -0.00001  -0.00027  -0.00028  -0.00055   3.14113
   D112      -3.13986   0.00000  -0.00001   0.00027   0.00026  -3.13960
   D113       0.00196   0.00000  -0.00048   0.00012  -0.00035   0.00160
   D114       0.00007  -0.00001   0.00032  -0.00086  -0.00054  -0.00047
   D115       3.13258  -0.00003   0.00492   0.00261   0.00752   3.14010
   D116       3.14143  -0.00001   0.00080  -0.00070   0.00010   3.14152
   D117      -0.00925  -0.00003   0.00540   0.00276   0.00816  -0.00110
   D118      -0.97642  -0.00012  -0.01279  -0.00560  -0.01838  -0.99480
   D119       1.01716  -0.00014  -0.01789  -0.00569  -0.02358   0.99358
   D120      -3.09817  -0.00007  -0.01297  -0.00484  -0.01781  -3.11598
   D121       2.17511  -0.00010  -0.01781  -0.00939  -0.02719   2.14792
   D122      -2.11448  -0.00011  -0.02291  -0.00949  -0.03240  -2.14689
   D123       0.05337  -0.00004  -0.01799  -0.00864  -0.02663   0.02674
   D124      -0.74647   0.00007   0.02128   0.01059   0.03187  -0.71460
   D125      -2.72495   0.00004   0.02264   0.00925   0.03190  -2.69305
   D126       1.35925  -0.00001   0.02194   0.01061   0.03254   1.39180
   D127       2.31092   0.00007   0.00814   0.01325   0.02139   2.33231
   D128       0.33244   0.00003   0.00950   0.01191   0.02142   0.35386
   D129      -1.86655  -0.00001   0.00880   0.01328   0.02207  -1.84448
         Item               Value     Threshold  Converged?
 Maximum Force            0.000578     0.000450     NO 
 RMS     Force            0.000070     0.000300     YES
 Maximum Displacement     0.154739     0.001800     NO 
 RMS     Displacement     0.025587     0.001200     NO 
 Predicted change in Energy=-6.752984D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.331840   -3.139297    1.603263
      3          6           0       -2.071594   -2.728217    0.894501
      4          6           0       -1.818629   -1.764607   -0.069502
      5          7           0       -0.815551   -3.282638    1.176920
      6          6           0        0.133726   -2.665787    0.410625
      7          7           0       -0.437984   -1.722006   -0.366372
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.683888    3.907866    1.316965
     10          6           0       -1.698128    3.364242    0.319474
     11          6           0       -1.371948    2.067969   -0.045516
     12          7           0       -0.833365    4.170389   -0.433256
     13          6           0       -0.033894    3.376509   -1.208161
     14          7           0       -0.329491    2.076555   -1.000355
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.881949    0.036310    1.059775
     17          6           0        4.879767   -0.068478   -0.059010
     18          6           0        3.496797    0.023019   -0.080405
     19          7           0        5.238301   -0.297352   -1.394899
     20          6           0        4.110032   -0.337307   -2.166745
     21          7           0        3.016831   -0.144789   -1.400490
     22          1           0       -4.326734   -2.959966    3.538170
     23          1           0       -3.323593   -1.554879    3.131795
     24          1           0       -2.567073   -3.067501    3.676575
     25          1           0       -4.186679   -2.732285    1.052135
     26          1           0       -3.438015   -4.232466    1.575962
     27          1           0       -2.538288   -1.132256   -0.567088
     28          1           0       -0.643906   -4.031250    1.839506
     29          1           0        1.182476   -2.918382    0.439421
     30          1           0       -1.615141    3.302110    3.142050
     31          1           0       -2.808735    4.592088    3.386777
     32          1           0       -1.253376    4.963370    2.627102
     33          1           0       -3.490651    3.176892    1.441944
     34          1           0       -3.151774    4.819435    0.921145
     35          1           0       -1.806992    1.153624    0.326574
     36          1           0       -0.814230    5.184475   -0.412029
     37          1           0        0.719139    3.762150   -1.877823
     38          1           0        4.661529    1.219749    2.450455
     39          1           0        4.552627   -0.541612    2.709892
     40          1           0        5.998497    0.345743    3.208619
     41          1           0        6.480561   -0.885439    1.098932
     42          1           0        6.585430    0.852923    0.841670
     43          1           0        2.840729    0.208927    0.755806
     44          1           0        6.187576   -0.413051   -1.734136
     45          1           0        4.124166   -0.500801   -3.233212
     46          8           0       -0.037823   -0.391302   -4.048959
     47          1           0       -0.112068   -1.266619   -4.481358
     48          1           0       -0.345073    0.294772   -4.675895
     49         20           0        0.614845   -0.034352   -1.780414
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553232   0.000000
     3  C    2.547081   1.503179   0.000000
     4  C    3.622814   2.641538   1.386304   0.000000
     5  N    3.256767   2.556174   1.401709   2.205482   0.000000
     6  C    4.413561   3.695503   2.258644   2.203256   1.367055
     7  N    4.624575   3.776583   2.295854   1.412844   2.227079
     8  C    6.995964   7.539683   7.167979   6.588066   7.742857
     9  C    6.823831   7.082677   6.677648   5.903213   7.430588
    10  C    6.825582   6.827382   6.130921   5.144989   6.759820
    11  C    6.002773   5.803040   4.937260   3.858593   5.516604
    12  N    8.081598   7.988823   7.133507   6.027209   7.624998
    13  C    8.116223   7.825361   6.770605   5.559937   7.116448
    14  N    6.947585   6.557288   5.450801   4.223570   5.804974
    15  C    9.117364   9.253504   8.042660   7.751660   7.126031
    16  C    9.855560   9.760828   8.421922   7.988584   7.475670
    17  C    9.207327   8.923204   7.503654   6.909810   6.655448
    18  C    8.027756   7.711372   6.287028   5.607984   5.577148
    19  N    9.993051   9.513829   8.036481   7.328696   7.223248
    20  C    9.433345   8.800316   7.300697   6.448615   6.642020
    21  N    8.202274   7.635131   6.150866   5.270390   5.583573
    22  H    1.095161   2.183080   3.482577   4.553544   4.243586
    23  H    1.096319   2.201559   2.819522   3.543615   3.618973
    24  H    1.097485   2.211028   2.846146   4.036186   3.059803
    25  H    2.178640   1.095513   2.120954   2.793229   3.418035
    26  H    2.182384   1.098652   2.143422   3.379392   2.817574
    27  H    4.035381   3.060778   2.213852   1.079522   3.260909
    28  H    3.309211   2.841897   2.151562   3.187782   1.014348
    29  H    5.279993   4.667160   3.291236   3.255277   2.160718
    30  H    6.207966   6.841538   6.451718   6.002258   6.918091
    31  H    7.269665   7.951659   7.767991   7.302996   8.418288
    32  H    7.916825   8.427424   7.926658   7.270273   8.383995
    33  H    6.050735   6.320244   6.097846   5.431256   6.996565
    34  H    7.775648   7.989939   7.624602   6.790307   8.436050
    35  H    4.949658   4.731201   3.932079   2.945010   4.624550
    36  H    8.950928   8.926642   8.117801   7.029644   8.614915
    37  H    9.081158   8.726876   7.589390   6.344710   7.830438
    38  H    8.949025   9.144013   7.958793   7.566308   7.203596
    39  H    8.219756   8.374809   7.208134   7.057879   6.219370
    40  H    9.849653  10.088501   8.940400   8.735394   7.982744
    41  H   10.214139  10.080547   8.750828   8.427024   7.680228
    42  H   10.800100  10.717747   9.368641   8.849289   8.484679
    43  H    7.231519   7.073146   5.725117   5.126947   5.073139
    44  H   10.943045  10.449398   8.971266   8.288367   8.108795
    45  H   10.039455   9.270663   7.770898   6.850043   7.182527
    46  O    8.188662   7.095747   5.833969   4.570920   6.022830
    47  H    8.350249   7.134176   5.905580   4.756555   6.047754
    48  H    8.830982   7.755091   6.568764   5.256545   6.875656
    49  Ca   6.812288   6.055268   4.650703   3.441337   4.619872
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349555   0.000000
     8  C    7.566387   6.867485   0.000000
     9  C    7.209252   6.290721   1.553009   0.000000
    10  C    6.302796   5.284720   2.550223   1.504074   0.000000
    11  C    4.988342   3.916522   3.546450   2.638705   1.385617
    12  N    6.955623   5.906023   3.360539   2.560591   1.401531
    13  C    6.257627   5.183314   4.474300   3.698793   2.259091
    14  N    4.969430   3.852631   4.603112   3.777149   2.296356
    15  C    6.221901   6.629004   8.270198   8.774442   7.870453
    16  C    6.384731   6.713205   9.107751   9.403651   8.311482
    17  C    5.430605   5.577374   8.594978   8.655258   7.429368
    18  C    4.333709   4.313860   7.481599   7.432735   6.189582
    19  N    5.909830   5.942030   9.494017   9.370120   8.028723
    20  C    5.279740   5.083618   9.069274   8.735850   7.322395
    21  N    4.236491   3.936084   7.835938   7.503784   6.123921
    22  H    5.455619   5.648041   7.568964   7.402689   7.567376
    23  H    4.537834   4.537824   5.918947   5.791754   5.894831
    24  H    4.257008   4.763276   7.359565   7.364588   7.307018
    25  H    4.368278   4.133466   7.448070   6.813232   6.625505
    26  H    4.070605   4.367523   8.628525   8.179291   7.894045
    27  H    3.232228   2.190746   6.280399   5.382721   4.659437
    28  H    2.123888   3.200142   8.402365   8.213655   7.623331
    29  H    1.079125   2.169449   8.144173   7.894081   6.912570
    30  H    6.792276   6.239909   1.096304   2.200021   2.824479
    31  H    8.378085   7.718444   1.095336   2.183545   3.485600
    32  H    8.064791   7.370210   1.097070   2.208373   2.842563
    33  H    6.952454   6.048800   2.176115   1.095815   2.123248
    34  H    8.190463   7.198111   2.182366   1.098430   2.143055
    35  H    4.285014   3.259387   3.876234   3.055433   2.213309
    36  H    7.949968   6.916872   3.486920   2.848643   2.151655
    37  H    6.848217   5.805117   5.367255   4.669956   3.290839
    38  H    6.305497   6.526367   7.347484   7.903539   7.041674
    39  H    5.415296   5.980211   8.130476   8.608441   7.748660
    40  H    7.161956   7.647511   8.938235   9.573446   8.757655
    41  H    6.627648   7.121321  10.060563  10.344584   9.249772
    42  H    7.361495   7.577464   9.445449   9.771327   8.671606
    43  H    3.963709   3.967082   6.607449   6.672214   5.545053
    44  H    6.806168   6.890731  10.431532  10.328717   8.981624
    45  H    5.821369   5.524792   9.770275   9.300003   7.839595
    46  O    5.009051   3.936031   8.411148   7.367336   5.995325
    47  H    5.094073   4.152916   9.235658   8.185970   6.856271
    48  H    5.904815   4.758993   8.521924   7.378271   6.017152
    49  Ca   3.457828   2.440520   6.720202   6.001374   4.616256
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204673   0.000000
    13  C    2.203272   1.367435   0.000000
    14  N    1.413685   2.227023   1.349238   0.000000
    15  C    7.272829   7.751831   7.109121   6.775239   0.000000
    16  C    7.613693   8.025907   7.162239   6.854832   1.543142
    17  C    6.606703   7.123758   6.110037   5.711713   2.542421
    18  C    5.280882   6.006287   4.998351   4.438896   3.063917
    19  N    7.149194   7.599381   6.428699   6.065592   3.873605
    20  C    6.351147   6.910968   5.646542   5.186189   4.775738
    21  N    5.098395   5.863473   4.662988   4.036378   4.447209
    22  H    6.844976   8.877939   9.005945   7.870368  10.147700
    23  H    5.198966   7.189542   7.346831   6.263115   8.772404
    24  H    6.454095   8.501971   8.473660   7.303544   8.572269
    25  H    5.671860   7.816522   7.724761   6.497350   9.979674
    26  H    6.825929   9.023809   8.788395   7.490265   9.806731
    27  H    3.445842   5.571599   5.197300   3.919562   8.444021
    28  H    6.425249   8.512826   8.033385   6.743066   7.307573
    29  H    5.623516   7.421310   6.619647   5.413722   5.528625
    30  H    3.426780   3.761368   4.629278   4.507149   7.512915
    31  H    4.496240   4.321177   5.503711   5.632183   9.168903
    32  H    3.942118   3.189203   4.326027   4.727125   7.997770
    33  H    2.816230   3.400674   4.360284   4.143489   9.239664
    34  H    3.416545   2.762370   4.041925   4.379593   9.648841
    35  H    1.078769   3.259780   3.231178   2.189875   7.394749
    36  H    3.187160   1.014489   2.124028   3.200042   8.285991
    37  H    3.255801   2.159560   1.078992   2.170440   7.144920
    38  H    6.584238   6.871384   6.331200   6.128008   1.097012
    39  H    7.035821   7.816088   7.192982   6.667519   1.097180
    40  H    8.238866   8.635132   8.067418   7.794524   1.094535
    41  H    8.467247   9.022333   8.119421   7.717332   2.171663
    42  H    8.098352   8.226149   7.374669   7.259922   2.171527
    43  H    4.673842   5.532270   4.706825   4.077061   2.918646
    44  H    8.133467   8.484917   7.303705   7.014893   4.334629
    45  H    6.853266   7.364570   6.035216   5.609232   5.827381
    46  O    4.884205   5.874966   4.718744   3.933113   8.379247
    47  H    5.690648   6.816778   5.681423   4.831301   8.873236
    48  H    5.063508   5.767047   4.649636   4.084678   9.034104
    49  Ca   3.372977   4.646719   3.518851   2.440531   6.256216
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505666   0.000000
    18  C    2.643697   1.386158   0.000000
    19  N    2.559500   1.401974   2.205305   0.000000
    20  C    3.699961   2.259935   2.204247   1.367602   0.000000
    21  N    3.780820   2.296937   1.414621   2.226710   1.348813
    22  H   10.924162  10.298546   9.121398  11.086684  10.516815
    23  H    9.569072   8.926686   7.702318   9.766184   9.209548
    24  H    9.373754   8.854613   7.774107   9.711717   9.283430
    25  H   10.442339   9.514775   8.240761  10.037287   9.215884
    26  H   10.264045   9.444439   8.303272   9.979459   9.281871
    27  H    8.655207   7.511145   6.163909   7.864965   6.884112
    28  H    7.729153   7.058250   6.104799   7.681389   7.231541
    29  H    5.585704   4.694714   3.778642   5.165679   4.693040
    30  H    8.438464   7.986957   6.875214   8.972720   8.614306
    31  H   10.084544   9.628467   8.523936  10.560580  10.149378
    32  H    8.811657   8.375568   7.368976   9.273272   8.935563
    33  H    9.892166   9.102153   7.815939   9.813902   9.118257
    34  H   10.222801   9.452939   8.259068  10.096482   9.426605
    35  H    7.804216   6.808447   5.438205   7.396280   6.591713
    36  H    8.573717   7.754982   6.733169   8.224938   7.603780
    37  H    7.011845   5.940759   4.992715   6.093899   5.327962
    38  H    2.196348   2.829235   3.032163   4.173849   4.903785
    39  H    2.196355   2.828019   3.036336   4.168827   4.900940
    40  H    2.174135   3.478582   4.144916   4.709973   5.738239
    41  H    1.099768   2.137942   3.334513   2.847499   4.072407
    42  H    1.099687   2.137637   3.328456   2.853091   4.073672
    43  H    3.061244   2.213268   1.078998   3.260400   3.232771
    44  H    2.846273   2.152938   3.188303   1.014687   2.123459
    45  H    4.669907   3.291412   3.257020   2.159186   1.079020
    46  O    7.831074   6.340867   5.330537   5.906805   4.555255
    47  H    8.266197   6.775774   5.835706   6.252372   4.903792
    48  H    8.469977   6.981872   5.996028   6.503047   5.152021
    49  Ca   5.984484   4.599343   3.346486   4.646949   3.529499
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.286739   0.000000
    23  H    7.920286   1.773613   0.000000
    24  H    8.093134   1.768367   1.776833   0.000000
    25  H    8.037478   2.500364   2.540903   3.102124   0.000000
    26  H    8.199598   2.501866   3.098900   2.555045   1.756540
    27  H    5.703419   4.836549   3.804872   4.664191   2.810546
    28  H    6.245250   4.194797   3.870807   2.828817   3.854672
    29  H    3.800387   6.321026   5.423346   4.955858   5.407206
    30  H    7.346492   6.835440   5.148713   6.462495   6.884365
    31  H    8.904670   7.704594   6.173759   7.668879   7.809977
    32  H    7.781353   8.547212   6.857702   8.205004   8.384981
    33  H    7.839663   6.538671   5.027241   6.696194   5.962783
    34  H    8.251376   8.291467   6.748953   8.374845   7.623429
    35  H    5.285631   5.795262   4.183937   5.442254   4.614070
    36  H    6.637405   9.709463   8.017136   9.374660   8.728819
    37  H    4.557567   9.999033   8.349296   9.396524   8.650399
    38  H    4.404177   9.972061   8.480858   8.493326   9.791050
    39  H    4.405834   9.239996   7.952330   7.616084   9.160932
    40  H    5.511337  10.846506   9.514180   9.232455  10.856449
    41  H    4.335100  11.271697  10.035044   9.657398  10.826035
    42  H    4.331006  11.869480  10.451359  10.352523  11.355014
    43  H    2.192200   8.316005   6.837776   6.964926   7.623844
    44  H    3.199517  12.034728  10.744458  10.628536  10.989418
    45  H    2.170670  11.104811   9.853604   9.955190   9.613214
    46  O    4.050441   9.086105   7.982068   8.558213   6.979567
    47  H    4.532136   9.216488   8.267834   8.707589   7.026392
    48  H    4.714223   9.691120   8.558786   9.273938   7.532021
    49  Ca   2.434353   7.827244   6.477121   7.007377   6.193287
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.874723   0.000000
    28  H    2.813714   4.217172   0.000000
    29  H    4.936343   4.248222   2.556245   0.000000
    30  H    7.908561   5.854358   7.511197   7.336579   0.000000
    31  H    9.030382   6.962350   9.024549   9.001324   1.774430
    32  H    9.510045   7.000751   9.049583   8.534714   1.776466
    33  H    7.410757   4.848914   7.760110   7.745678   2.534477
    34  H    9.080068   6.165536   9.244858   8.882094   3.097730
    35  H    5.764648   2.560991   5.524911   5.052809   3.546788
    36  H    9.975727   6.549619   9.488309   8.388569   4.100760
    37  H    9.650101   6.023626   8.741482   7.086170   5.555144
    38  H    9.802755   8.153212   7.489586   5.768205   6.649145
    39  H    8.874602   7.833807   6.319739   4.707652   7.280270
    40  H   10.614769   9.450774   8.071806   6.443370   8.167743
    41  H   10.478945   9.174757   7.823210   5.712925   9.340786
    42  H   11.263650   9.442868   8.781465   6.601246   8.862259
    43  H    7.734420   5.699354   5.594299   3.553865   5.925936
    44  H   10.871830   8.832890   8.516538   6.004336   9.922802
    45  H    9.707733   7.203836   7.805835   5.290224   9.383270
    46  O    7.612856   4.350259   6.949141   5.293469   8.236494
    47  H    7.519927   4.607180   6.919491   5.349601   9.013815
    48  H    8.315521   4.871231   7.826507   6.230908   8.472156
    49  Ca   6.731649   3.552436   5.537460   3.683408   6.351021
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770338   0.000000
    33  H    2.500033   3.098630   0.000000
    34  H    2.499741   2.556349   1.756137   0.000000
    35  H    4.710772   4.484762   2.858736   3.949699   0.000000
    36  H    4.331270   3.078644   3.825028   2.715644   4.216500
    37  H    6.391455   5.062419   5.393117   4.892447   4.247954
    38  H    8.249498   7.002286   8.444261   8.737519   6.808598
    39  H    9.000151   8.001335   8.951497   9.555011   6.999913
    40  H    9.779086   8.616862  10.058851  10.439057   8.359696
    41  H   11.023999   9.816193  10.772430  11.196386   8.569588
    42  H   10.426374   9.029420  10.358020  10.514404   8.413590
    43  H    7.619091   6.547379   7.026092   7.562685   4.762142
    44  H   11.498207  10.163368  10.800150  11.029637   8.403220
    45  H   10.854810   9.649788   9.662710   9.924863   7.112513
    46  O    9.370288   8.644066   7.402975   7.845407   4.966089
    47  H   10.173693   9.520796   8.139111   8.687169   5.643275
    48  H    9.462730   8.715193   7.458501   7.725090   5.282001
    49  Ca   7.734644   6.920526   6.127869   6.711564   3.422862
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553974   0.000000
    38  H    7.341445   6.382808   0.000000
    39  H    8.446160   7.366487   1.783693   0.000000
    40  H    9.106902   8.087975   1.768101   1.768238   0.000000
    41  H    9.609414   7.978417   3.093106   2.535810   2.489773
    42  H    8.665396   7.090318   2.534590   3.093100   2.490817
    43  H    6.283203   4.905358   2.684942   2.704137   4.000814
    44  H    9.061211   6.881624   4.744012   4.736978   5.004232
    45  H    8.041716   5.621748   5.962644   5.958668   6.762170
    46  O    6.702191   4.747420   8.180573   8.171713   9.468518
    47  H    7.659575   5.723445   8.776063   8.602272   9.953615
    48  H    6.504604   4.580881   8.758226   8.901509  10.119735
    49  Ca   5.581299   3.799184   5.987376   5.993854   7.349737
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760421   0.000000
    43  H    3.816248   3.800644   0.000000
    44  H    2.887086   2.897542   4.217588   0.000000
    45  H    4.946516   4.949248   4.250082   2.551978   0.000000
    46  O    8.320714   8.326694   5.633125   6.641873   4.242592
    47  H    8.645674   8.813828   6.190648   6.925411   4.482190
    48  H    9.018359   8.876200   6.297625   7.199338   4.763231
    49  Ca   6.589507   6.581069   3.383217   5.585775   3.826687
                   46         47         48         49
    46  O    0.000000
    47  H    0.979112   0.000000
    48  H    0.978851   1.590622   0.000000
    49  Ca   2.387401   3.056465   3.068155   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.375931   -3.194855   -1.852301
      2          6           0        3.960578   -3.537652   -0.395419
      3          6           0        2.588280   -3.034062   -0.045072
      4          6           0        2.158332   -1.975474    0.740023
      5          7           0        1.410530   -3.588709   -0.564742
      6          6           0        0.335608   -2.880855   -0.103954
      7          7           0        0.749606   -1.876656    0.696976
      8          6           0        3.278583    3.690358   -2.429519
      9          6           0        3.562616    3.514882   -0.912822
     10          6           0        2.349168    3.091586   -0.131411
     11          6           0        1.892237    1.844202    0.262517
     12          7           0        1.367527    3.984779    0.319009
     13          6           0        0.376408    3.286917    0.951897
     14          7           0        0.657040    1.967249    0.939020
     15          6           0       -4.014601   -0.049209   -3.534628
     16          6           0       -4.982669   -0.142945   -2.336569
     17          6           0       -4.274644   -0.156877   -1.007834
     18          6           0       -2.932264   -0.091003   -0.668553
     19          7           0       -4.944424   -0.246081    0.220566
     20          6           0       -4.030192   -0.232131    1.237580
     21          7           0       -2.781201   -0.137535    0.737209
     22          1           0        5.386267   -3.569230   -2.048372
     23          1           0        4.376389   -2.111472   -2.020218
     24          1           0        3.704578   -3.655148   -2.588432
     25          1           0        4.679619   -3.095320    0.302773
     26          1           0        4.011075   -4.624710   -0.244447
     27          1           0        2.768086   -1.311542    1.333962
     28          1           0        1.366738   -4.395354   -1.178182
     29          1           0       -0.687183   -3.114332   -0.356734
     30          1           0        2.924695    2.753672   -2.875908
     31          1           0        4.195949    3.989526   -2.947882
     32          1           0        2.523392    4.464348   -2.614420
     33          1           0        4.344581    2.759394   -0.776512
     34          1           0        3.963355    4.451572   -0.502250
     35          1           0        2.363003    0.889282    0.088591
     36          1           0        1.396821    4.992035    0.201682
     37          1           0       -0.495105    3.751350    1.386629
     38          1           0       -3.422405    0.873621   -3.501092
     39          1           0       -3.330621   -0.906524   -3.566065
     40          1           0       -4.581262   -0.044215   -4.471044
     41          1           0       -5.594076   -1.052091   -2.432083
     42          1           0       -5.682409    0.704876   -2.366167
     43          1           0       -2.091882   -0.001249   -1.339327
     44          1           0       -5.950680   -0.309100    0.334876
     45          1           0       -4.299752   -0.289584    2.280806
     46          8           0       -0.442301   -0.182427    4.043809
     47          1           0       -0.508149   -1.012242    4.559300
     48          1           0       -0.261102    0.555815    4.660506
     49         20           0       -0.531765   -0.037629    1.662483
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1808054      0.1332385      0.1078121
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.0728330283 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47846.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.004266    0.000837    0.000037 Ang=  -0.50 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11938647     A.U. after   10 cycles
            NFock= 10  Conv=0.32D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47846.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000032023   -0.000003626   -0.000118314
      3        6           0.000076166   -0.000068295    0.000077560
      4        6          -0.000020205   -0.000048557    0.000067499
      5        7          -0.000033296    0.000017384   -0.000077188
      6        6           0.000119996    0.000072239    0.000138256
      7        7           0.000026959    0.000110722   -0.000375176
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001239   -0.000112643    0.000060344
     10        6           0.000125619    0.000190854   -0.000047900
     11        6           0.000016070    0.000080196    0.000144936
     12        7          -0.000151821   -0.000072922   -0.000072928
     13        6           0.000174152    0.000018163    0.000022485
     14        7          -0.000108031   -0.000316597   -0.000117561
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000156699   -0.000044610   -0.000109545
     17        6          -0.000365812    0.000024265    0.000410917
     18        6           0.000361411    0.000206357    0.000039624
     19        7          -0.000051861   -0.000042628   -0.000423719
     20        6           0.000244390   -0.000026923    0.000104883
     21        7          -0.000266178   -0.000232919    0.000026812
     22        1           0.000005830    0.000002242   -0.000002008
     23        1          -0.000001974    0.000004539   -0.000007971
     24        1           0.000002493   -0.000003999   -0.000003443
     25        1          -0.000001691   -0.000007940   -0.000009146
     26        1          -0.000004322    0.000010315    0.000017860
     27        1          -0.000002941    0.000015255    0.000002596
     28        1           0.000005849    0.000005234    0.000015440
     29        1           0.000000013   -0.000015404   -0.000024492
     30        1           0.000010458    0.000003268    0.000011796
     31        1           0.000006598    0.000000424    0.000000175
     32        1           0.000009389    0.000005517    0.000010064
     33        1          -0.000000339   -0.000016474   -0.000021314
     34        1          -0.000016324    0.000002941   -0.000002008
     35        1          -0.000008395   -0.000029611   -0.000011343
     36        1           0.000084749    0.000004440    0.000068171
     37        1          -0.000051185    0.000014386   -0.000056536
     38        1          -0.000001665    0.000005171   -0.000001877
     39        1          -0.000002897    0.000000954   -0.000008737
     40        1          -0.000010028    0.000009553   -0.000000035
     41        1          -0.000007466    0.000011002   -0.000015569
     42        1          -0.000039000    0.000023417    0.000015091
     43        1          -0.000033829   -0.000007971   -0.000014546
     44        1           0.000018024    0.000004767    0.000061729
     45        1          -0.000051099   -0.000021819   -0.000011443
     46        8          -0.000345857   -0.000356137   -0.000226124
     47        1           0.000014752    0.000038615   -0.000118268
     48        1           0.000156313    0.000156731   -0.000002004
     49       20           0.000037327    0.000388609    0.000558158
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000558158 RMS     0.000124713

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000400976 RMS     0.000061874
 Search for a local minimum.
 Step number  41 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40   41
 DE= -1.38D-05 DEPred=-6.75D-06 R= 2.04D+00
 TightC=F SS=  1.41D+00  RLast= 1.10D-01 DXNew= 3.6199D+00 3.2856D-01
 Trust test= 2.04D+00 RLast= 1.10D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00030   0.00093   0.00150   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00286   0.00459   0.00491   0.00961
     Eigenvalues ---    0.01421   0.01438   0.01505   0.01665   0.01843
     Eigenvalues ---    0.01853   0.01884   0.01909   0.01963   0.02002
     Eigenvalues ---    0.02253   0.02258   0.02314   0.02397   0.02861
     Eigenvalues ---    0.02937   0.03328   0.03640   0.03773   0.04008
     Eigenvalues ---    0.04069   0.04123   0.04206   0.04573   0.04759
     Eigenvalues ---    0.05325   0.05327   0.05344   0.05353   0.05362
     Eigenvalues ---    0.05400   0.05547   0.05550   0.05568   0.07425
     Eigenvalues ---    0.08802   0.09054   0.09266   0.09445   0.09479
     Eigenvalues ---    0.09493   0.10123   0.11601   0.12181   0.12883
     Eigenvalues ---    0.12902   0.12974   0.13120   0.15213   0.15808
     Eigenvalues ---    0.15972   0.15994   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16005   0.16006
     Eigenvalues ---    0.16007   0.16012   0.16021   0.16048   0.16086
     Eigenvalues ---    0.16134   0.16206   0.16443   0.19024   0.20678
     Eigenvalues ---    0.20967   0.22071   0.22763   0.23242   0.23345
     Eigenvalues ---    0.23451   0.23634   0.24070   0.24463   0.24954
     Eigenvalues ---    0.26691   0.27425   0.27459   0.28143   0.31940
     Eigenvalues ---    0.32013   0.32421   0.33712   0.33721   0.33780
     Eigenvalues ---    0.33794   0.33875   0.33910   0.34022   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36137   0.36242
     Eigenvalues ---    0.36324   0.36359   0.36409   0.39142   0.39312
     Eigenvalues ---    0.40339   0.42599   0.43004   0.43133   0.45348
     Eigenvalues ---    0.45441   0.45577   0.45610   0.45775   0.46961
     Eigenvalues ---    0.49089   0.49638   0.49997   0.52344   0.52946
     Eigenvalues ---    0.54338   0.54823   0.560291000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-2.79224996D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.96779   -0.54172   -1.47983    1.11100   -0.05725
 Iteration  1 RMS(Cart)=  0.02173405 RMS(Int)=  0.00014074
 Iteration  2 RMS(Cart)=  0.00020473 RMS(Int)=  0.00000768
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000768
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00003   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00004   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00004   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00002   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00006   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00004   0.00000   0.00000   0.00000   4.60240
    R1        2.93518   0.00004   0.00010   0.00007   0.00016   2.93535
    R2        2.06956  -0.00001  -0.00001  -0.00001  -0.00003   2.06953
    R3        2.07174   0.00000  -0.00001   0.00001   0.00002   2.07176
    R4        2.07395   0.00000   0.00003   0.00000   0.00002   2.07397
    R5        2.84060  -0.00002  -0.00009  -0.00001  -0.00010   2.84050
    R6        2.07022   0.00000   0.00000   0.00000   0.00000   2.07022
    R7        2.07615  -0.00001  -0.00004   0.00000  -0.00004   2.07612
    R8        2.61973  -0.00003  -0.00011   0.00001  -0.00010   2.61964
    R9        2.64885  -0.00002   0.00019  -0.00010   0.00009   2.64894
   R10        2.66989  -0.00001  -0.00019   0.00001  -0.00017   2.66972
   R11        2.04000   0.00001   0.00000   0.00000   0.00000   2.04000
   R12        2.58336   0.00001  -0.00020   0.00006  -0.00014   2.58322
   R13        1.91684   0.00001   0.00001   0.00000   0.00000   1.91685
   R14        2.55029   0.00005   0.00031  -0.00002   0.00029   2.55058
   R15        2.03925   0.00000   0.00002   0.00001   0.00003   2.03928
   R16        4.61191  -0.00029  -0.00275  -0.00043  -0.00317   4.60874
   R17        2.93476  -0.00004  -0.00029  -0.00002  -0.00031   2.93446
   R18        2.07171   0.00001  -0.00002   0.00002   0.00000   2.07171
   R19        2.06989   0.00000   0.00000  -0.00001  -0.00001   2.06988
   R20        2.07316   0.00001   0.00007   0.00001   0.00007   2.07323
   R21        2.84229  -0.00003  -0.00010  -0.00001  -0.00011   2.84218
   R22        2.07079   0.00001   0.00002   0.00000   0.00002   2.07081
   R23        2.07573   0.00001   0.00008   0.00000   0.00008   2.07581
   R24        2.61844  -0.00005  -0.00028   0.00002  -0.00025   2.61819
   R25        2.64851  -0.00004   0.00042  -0.00018   0.00024   2.64875
   R26        2.67148  -0.00002  -0.00004   0.00002  -0.00002   2.67146
   R27        2.03858   0.00002   0.00001   0.00000   0.00001   2.03859
   R28        2.58408   0.00005  -0.00015   0.00009  -0.00006   2.58401
   R29        1.91711   0.00001   0.00002  -0.00002   0.00000   1.91711
   R30        2.54969   0.00005   0.00027  -0.00007   0.00020   2.54989
   R31        2.03900   0.00000   0.00002   0.00001   0.00003   2.03903
   R32        4.61194  -0.00025  -0.00349   0.00004  -0.00345   4.60849
   R33        2.91612   0.00003   0.00006   0.00008   0.00015   2.91627
   R34        2.07305   0.00001   0.00001   0.00001   0.00001   2.07307
   R35        2.07337   0.00000  -0.00001  -0.00001  -0.00002   2.07335
   R36        2.06837  -0.00001   0.00000  -0.00001  -0.00001   2.06836
   R37        2.84530   0.00000   0.00007  -0.00006   0.00001   2.84530
   R38        2.07826  -0.00001  -0.00005  -0.00002  -0.00006   2.07820
   R39        2.07811  -0.00001  -0.00006  -0.00001  -0.00007   2.07804
   R40        2.61946  -0.00018  -0.00041   0.00001  -0.00040   2.61906
   R41        2.64935   0.00027   0.00067   0.00003   0.00070   2.65005
   R42        2.67325   0.00016   0.00048   0.00002   0.00049   2.67374
   R43        2.03901   0.00001   0.00006   0.00001   0.00007   2.03908
   R44        2.58439  -0.00016  -0.00037  -0.00004  -0.00040   2.58399
   R45        1.91748   0.00000  -0.00001   0.00000  -0.00001   1.91747
   R46        2.54889   0.00007   0.00016  -0.00002   0.00014   2.54903
   R47        2.03905   0.00001   0.00003  -0.00001   0.00003   2.03908
   R48        4.60026  -0.00003  -0.00296   0.00064  -0.00232   4.59794
   R49        1.85025   0.00002   0.00008   0.00001   0.00008   1.85034
   R50        1.84976   0.00006   0.00025  -0.00020   0.00005   1.84981
   R51        4.51153   0.00040   0.00750  -0.00050   0.00700   4.51853
    A1        1.91684   0.00000   0.00013  -0.00005   0.00009   1.91693
    A2        1.94107  -0.00001  -0.00014   0.00002  -0.00012   1.94095
    A3        1.95303  -0.00001   0.00001   0.00003   0.00004   1.95306
    A4        1.88599   0.00000   0.00001  -0.00001  -0.00001   1.88599
    A5        1.87641   0.00000  -0.00004  -0.00001  -0.00004   1.87637
    A6        1.88807   0.00001   0.00004   0.00002   0.00005   1.88812
    A7        1.97013  -0.00005  -0.00054   0.00000  -0.00052   1.96961
    A8        1.91045   0.00001  -0.00003  -0.00002  -0.00004   1.91041
    A9        1.91237   0.00001   0.00020  -0.00003   0.00015   1.91253
   A10        1.89167   0.00001   0.00019  -0.00008   0.00010   1.89177
   A11        1.91922   0.00003   0.00020   0.00010   0.00029   1.91951
   A12        1.85642  -0.00001   0.00001   0.00003   0.00004   1.85647
   A13        2.30629  -0.00012   0.00015  -0.00025  -0.00009   2.30620
   A14        2.15088   0.00011  -0.00023   0.00028   0.00004   2.15092
   A15        1.82505   0.00001   0.00006  -0.00003   0.00002   1.82507
   A16        1.92345   0.00001   0.00005  -0.00001   0.00005   1.92350
   A17        2.22187   0.00000   0.00009   0.00001   0.00010   2.22197
   A18        2.13760  -0.00001  -0.00011  -0.00001  -0.00013   2.13747
   A19        1.90797   0.00001  -0.00010   0.00009  -0.00001   1.90796
   A20        2.18359   0.00000  -0.00013   0.00003  -0.00010   2.18349
   A21        2.19157  -0.00001   0.00023  -0.00012   0.00011   2.19168
   A22        1.92210  -0.00003   0.00004  -0.00010  -0.00005   1.92205
   A23        2.15828   0.00002   0.00009   0.00001   0.00010   2.15839
   A24        2.20280   0.00001  -0.00013   0.00008  -0.00006   2.20274
   A25        1.84617   0.00000  -0.00006   0.00005  -0.00002   1.84616
   A26        2.17021   0.00014   0.00418   0.00036   0.00455   2.17476
   A27        2.25807  -0.00015  -0.00468  -0.00065  -0.00535   2.25272
   A28        1.93923   0.00002   0.00005   0.00004   0.00008   1.93931
   A29        1.91757   0.00000   0.00004  -0.00003   0.00002   1.91759
   A30        1.95004   0.00001   0.00035   0.00002   0.00037   1.95041
   A31        1.88706  -0.00001  -0.00002   0.00002   0.00000   1.88706
   A32        1.88805  -0.00001  -0.00019   0.00000  -0.00019   1.88786
   A33        1.87976  -0.00001  -0.00026  -0.00005  -0.00031   1.87945
   A34        1.97320   0.00002   0.00070   0.00009   0.00078   1.97397
   A35        1.90699   0.00001  -0.00004   0.00004   0.00001   1.90700
   A36        1.91284  -0.00001   0.00018  -0.00010   0.00008   1.91291
   A37        1.89342  -0.00003  -0.00064  -0.00017  -0.00080   1.89262
   A38        1.91786   0.00000  -0.00010   0.00010   0.00000   1.91786
   A39        1.85572   0.00000  -0.00017   0.00004  -0.00013   1.85558
   A40        2.30111  -0.00023  -0.00014  -0.00042  -0.00055   2.30056
   A41        2.15637   0.00021   0.00021   0.00045   0.00065   2.15702
   A42        1.82490   0.00002   0.00002  -0.00005  -0.00002   1.82488
   A43        1.92391   0.00002   0.00018  -0.00003   0.00015   1.92406
   A44        2.22325   0.00001   0.00020  -0.00004   0.00017   2.22342
   A45        2.13589  -0.00002  -0.00039   0.00007  -0.00031   2.13558
   A46        1.90833   0.00000  -0.00018   0.00015  -0.00004   1.90829
   A47        2.18384   0.00001  -0.00003   0.00008   0.00005   2.18389
   A48        2.19095  -0.00002   0.00023  -0.00022   0.00001   2.19096
   A49        1.92196  -0.00004   0.00016  -0.00016   0.00000   1.92196
   A50        2.15584   0.00001   0.00000   0.00001   0.00001   2.15585
   A51        2.20538   0.00003  -0.00016   0.00015  -0.00001   2.20537
   A52        1.84568   0.00000  -0.00017   0.00009  -0.00009   1.84559
   A53        2.08974   0.00004   0.00211   0.00002   0.00216   2.09190
   A54        2.34528  -0.00005  -0.00154  -0.00002  -0.00159   2.34369
   A55        1.94552  -0.00001   0.00001  -0.00004  -0.00003   1.94549
   A56        1.94535  -0.00001  -0.00014  -0.00001  -0.00015   1.94520
   A57        1.91741   0.00002   0.00017  -0.00005   0.00011   1.91752
   A58        1.89828   0.00000  -0.00004   0.00005   0.00002   1.89830
   A59        1.87737  -0.00001  -0.00005  -0.00005  -0.00010   1.87727
   A60        1.87737   0.00000   0.00006   0.00010   0.00016   1.87753
   A61        1.97220  -0.00003  -0.00019  -0.00013  -0.00033   1.97187
   A62        1.90874   0.00001  -0.00018   0.00006  -0.00012   1.90862
   A63        1.90864   0.00000   0.00017  -0.00012   0.00005   1.90869
   A64        1.90755   0.00001  -0.00012   0.00007  -0.00005   1.90750
   A65        1.90721   0.00001   0.00008   0.00002   0.00011   1.90732
   A66        1.85589   0.00001   0.00027   0.00011   0.00037   1.85626
   A67        2.30629   0.00016   0.00068  -0.00002   0.00065   2.30694
   A68        2.15216  -0.00014  -0.00063   0.00000  -0.00062   2.15154
   A69        1.82473  -0.00002  -0.00005   0.00002  -0.00003   1.82470
   A70        1.92312   0.00003   0.00010  -0.00002   0.00008   1.92320
   A71        2.22188   0.00002   0.00008   0.00003   0.00011   2.22199
   A72        2.13807  -0.00005  -0.00019   0.00000  -0.00019   2.13788
   A73        1.90876   0.00000  -0.00004  -0.00003  -0.00007   1.90869
   A74        2.18515  -0.00006  -0.00023  -0.00010  -0.00033   2.18482
   A75        2.18928   0.00006   0.00026   0.00013   0.00040   2.18967
   A76        1.92182   0.00003   0.00016   0.00004   0.00020   1.92202
   A77        2.15488   0.00004   0.00029   0.00008   0.00037   2.15524
   A78        2.20648  -0.00006  -0.00045  -0.00012  -0.00057   2.20592
   A79        1.84634  -0.00004  -0.00018  -0.00001  -0.00018   1.84616
   A80        2.06580   0.00010  -0.00033   0.00006  -0.00028   2.06552
   A81        2.37104  -0.00007   0.00048  -0.00005   0.00046   2.37150
   A82        1.89646   0.00001   0.00028  -0.00001   0.00027   1.89673
   A83        2.18222   0.00022  -0.00418  -0.00021  -0.00439   2.17783
   A84        2.20138  -0.00022   0.00335   0.00033   0.00368   2.20506
   A85        1.81935   0.00009  -0.00203  -0.00028  -0.00229   1.81706
   A86        1.87954  -0.00013   0.00019  -0.00004   0.00014   1.87968
   A87        1.90628  -0.00004  -0.00117  -0.00121  -0.00241   1.90388
   A88        1.95104   0.00000  -0.00259  -0.00030  -0.00293   1.94811
   A89        1.90419  -0.00001   0.00616   0.00263   0.00879   1.91299
   A90        1.99463   0.00009  -0.00079  -0.00084  -0.00162   1.99301
    D1        3.12564  -0.00001   0.00038  -0.00012   0.00026   3.12591
    D2        1.01712   0.00000   0.00052  -0.00001   0.00051   1.01763
    D3       -1.01236   0.00000   0.00041  -0.00001   0.00039  -1.01197
    D4        1.03879  -0.00001   0.00038  -0.00009   0.00029   1.03908
    D5       -1.06973   0.00000   0.00052   0.00002   0.00054  -1.06920
    D6       -3.09922   0.00000   0.00041   0.00002   0.00042  -3.09879
    D7       -1.07504   0.00000   0.00043  -0.00014   0.00029  -1.07476
    D8        3.09962   0.00001   0.00056  -0.00003   0.00053   3.10015
    D9        1.07014   0.00000   0.00045  -0.00004   0.00042   1.07056
   D10       -1.84461   0.00002  -0.00028   0.00033   0.00004  -1.84458
   D11        1.24201   0.00002  -0.00087   0.00031  -0.00057   1.24144
   D12        0.27457   0.00001  -0.00053   0.00025  -0.00028   0.27429
   D13       -2.92199   0.00001  -0.00112   0.00023  -0.00089  -2.92288
   D14        2.29721   0.00002  -0.00030   0.00030  -0.00001   2.29720
   D15       -0.89936   0.00002  -0.00089   0.00028  -0.00062  -0.89998
   D16        3.08773   0.00002  -0.00103   0.00021  -0.00080   3.08693
   D17       -0.07845   0.00001   0.00048  -0.00040   0.00009  -0.07836
   D18       -0.00636   0.00002  -0.00051   0.00022  -0.00028  -0.00663
   D19        3.11065   0.00001   0.00100  -0.00039   0.00061   3.11126
   D20       -3.09741   0.00000   0.00048   0.00059   0.00106  -3.09635
   D21        0.05493   0.00000   0.00049   0.00008   0.00056   0.05550
   D22        0.00208  -0.00001   0.00003   0.00057   0.00059   0.00267
   D23       -3.12876  -0.00001   0.00004   0.00006   0.00009  -3.12867
   D24        0.00831  -0.00002   0.00080  -0.00092  -0.00014   0.00817
   D25       -3.00309   0.00001   0.00539   0.00092   0.00632  -2.99677
   D26       -3.11010  -0.00002  -0.00063  -0.00035  -0.00098  -3.11108
   D27        0.16169   0.00002   0.00397   0.00149   0.00548   0.16717
   D28        0.00313  -0.00001   0.00048  -0.00119  -0.00071   0.00242
   D29       -3.13512   0.00001  -0.00011  -0.00020  -0.00030  -3.13542
   D30        3.13391  -0.00001   0.00047  -0.00068  -0.00022   3.13370
   D31       -0.00434   0.00002  -0.00012   0.00032   0.00020  -0.00414
   D32       -0.00688   0.00002  -0.00077   0.00128   0.00052  -0.00636
   D33        2.99559   0.00001  -0.00475  -0.00058  -0.00529   2.99030
   D34        3.13127   0.00000  -0.00016   0.00025   0.00009   3.13135
   D35       -0.14946  -0.00001  -0.00414  -0.00161  -0.00572  -0.15517
   D36        0.79928   0.00003   0.00365  -0.00091   0.00275   0.80203
   D37        2.87400   0.00002  -0.00028  -0.00141  -0.00169   2.87231
   D38       -1.23387   0.00002  -0.00187  -0.00324  -0.00511  -1.23898
   D39       -2.17997   0.00006   0.00877   0.00130   0.01008  -2.16989
   D40       -0.10525   0.00004   0.00485   0.00080   0.00564  -0.09961
   D41        2.07007   0.00004   0.00326  -0.00103   0.00222   2.07229
   D42       -1.04558   0.00001   0.00089   0.00077   0.00165  -1.04393
   D43        1.06477   0.00000   0.00051   0.00065   0.00116   1.06592
   D44        3.09169   0.00000   0.00039   0.00066   0.00105   3.09274
   D45       -3.13307   0.00001   0.00085   0.00074   0.00159  -3.13148
   D46       -1.02272  -0.00001   0.00048   0.00061   0.00109  -1.02163
   D47        1.00420   0.00000   0.00036   0.00062   0.00099   1.00519
   D48        1.06486   0.00001   0.00093   0.00080   0.00173   1.06659
   D49       -3.10798   0.00000   0.00055   0.00068   0.00123  -3.10675
   D50       -1.08105   0.00000   0.00043   0.00069   0.00112  -1.07993
   D51        1.65522   0.00000   0.01310   0.00222   0.01532   1.67054
   D52       -1.43648   0.00000   0.01032   0.00252   0.01285  -1.42362
   D53       -0.46280  -0.00001   0.01314   0.00223   0.01536  -0.44744
   D54        2.72868  -0.00001   0.01036   0.00253   0.01289   2.74158
   D55       -2.48484   0.00001   0.01375   0.00222   0.01597  -2.46887
   D56        0.70665   0.00001   0.01098   0.00252   0.01350   0.72015
   D57       -3.09788  -0.00001  -0.00211  -0.00048  -0.00259  -3.10047
   D58        0.02648  -0.00001  -0.00240  -0.00003  -0.00243   0.02405
   D59        0.00075  -0.00001   0.00028  -0.00073  -0.00045   0.00030
   D60        3.12512   0.00000  -0.00001  -0.00028  -0.00028   3.12483
   D61        3.10379  -0.00001   0.00189   0.00020   0.00209   3.10588
   D62       -0.04956   0.00004   0.00338   0.00067   0.00404  -0.04552
   D63        0.00059   0.00000  -0.00024   0.00045   0.00021   0.00080
   D64        3.13043   0.00004   0.00125   0.00091   0.00216   3.13259
   D65       -0.00182   0.00001  -0.00021   0.00074   0.00053  -0.00129
   D66        3.07447  -0.00004   0.00530   0.00182   0.00711   3.08159
   D67       -3.12720   0.00000   0.00005   0.00032   0.00037  -3.12683
   D68       -0.05091  -0.00004   0.00556   0.00140   0.00695  -0.04396
   D69       -0.00180   0.00000   0.00012   0.00000   0.00012  -0.00168
   D70       -3.13991  -0.00001   0.00058  -0.00056   0.00002  -3.13989
   D71       -3.13157  -0.00004  -0.00138  -0.00047  -0.00185  -3.13341
   D72        0.01350  -0.00005  -0.00091  -0.00103  -0.00194   0.01156
   D73        0.00218  -0.00001   0.00006  -0.00044  -0.00039   0.00179
   D74       -3.06006   0.00004  -0.00684  -0.00176  -0.00859  -3.06865
   D75        3.14017   0.00001  -0.00042   0.00014  -0.00029   3.13989
   D76        0.07794   0.00006  -0.00732  -0.00117  -0.00849   0.06945
   D77       -0.11946   0.00003  -0.01093  -0.00015  -0.01107  -0.13053
   D78       -2.14481   0.00013  -0.00877   0.00021  -0.00855  -2.15335
   D79        1.91514   0.00002  -0.01052  -0.00049  -0.01100   1.90414
   D80        2.93415  -0.00002  -0.00338   0.00131  -0.00207   2.93208
   D81        0.90881   0.00008  -0.00122   0.00166   0.00045   0.90926
   D82       -1.31443  -0.00003  -0.00297   0.00097  -0.00200  -1.31643
   D83       -1.06366   0.00001   0.00020   0.00022   0.00041  -1.06325
   D84        3.09056   0.00001   0.00061   0.00017   0.00078   3.09134
   D85        1.06480  -0.00001   0.00029   0.00008   0.00036   1.06516
   D86        1.06104   0.00000   0.00005   0.00025   0.00030   1.06134
   D87       -1.06792   0.00000   0.00046   0.00021   0.00067  -1.06725
   D88       -3.09368  -0.00001   0.00015   0.00011   0.00026  -3.09343
   D89        3.14023   0.00001   0.00015   0.00033   0.00048   3.14071
   D90        1.01127   0.00001   0.00055   0.00029   0.00085   1.01211
   D91       -1.01449  -0.00001   0.00024   0.00020   0.00043  -1.01406
   D92        0.01043   0.00002   0.00373   0.00375   0.00747   0.01790
   D93       -3.13358   0.00000   0.00445   0.00312   0.00756  -3.12602
   D94        2.14006   0.00002   0.00328   0.00378   0.00706   2.14713
   D95       -1.00394   0.00001   0.00400   0.00316   0.00716  -0.99679
   D96       -2.11884   0.00004   0.00358   0.00396   0.00755  -2.11129
   D97        1.02034   0.00002   0.00430   0.00334   0.00764   1.02798
   D98        3.13862   0.00000   0.00062   0.00047   0.00108   3.13971
   D99        0.01293   0.00000   0.00100  -0.00017   0.00082   0.01375
   D100      -0.00088   0.00002   0.00000   0.00101   0.00100   0.00012
   D101      -3.12658   0.00001   0.00037   0.00037   0.00074  -3.12584
   D102      -3.13915   0.00000  -0.00049  -0.00036  -0.00085  -3.14000
   D103       0.00038   0.00001  -0.00019  -0.00016  -0.00035   0.00003
   D104       0.00059  -0.00001   0.00007  -0.00084  -0.00077  -0.00018
   D105       3.14013  -0.00001   0.00036  -0.00064  -0.00028   3.13985
   D106       0.00086  -0.00002  -0.00006  -0.00081  -0.00087  -0.00001
   D107      -3.13992   0.00002  -0.00356  -0.00141  -0.00498   3.13829
   D108       3.12746  -0.00001  -0.00041  -0.00021  -0.00062   3.12684
   D109      -0.01332   0.00003  -0.00392  -0.00080  -0.00473  -0.01805
   D110      -0.00007   0.00000  -0.00011   0.00037   0.00026   0.00019
   D111       3.14113   0.00000  -0.00009   0.00040   0.00030   3.14143
   D112      -3.13960  -0.00001  -0.00041   0.00017  -0.00023  -3.13984
   D113       0.00160   0.00000  -0.00039   0.00020  -0.00019   0.00141
   D114      -0.00047   0.00001   0.00010   0.00026   0.00036  -0.00011
   D115       3.14010  -0.00004   0.00456   0.00101   0.00556  -3.13753
   D116       3.14152   0.00001   0.00008   0.00023   0.00032  -3.14134
   D117      -0.00110  -0.00004   0.00454   0.00098   0.00551   0.00441
   D118      -0.99480  -0.00015  -0.01463  -0.00447  -0.01913  -1.01393
   D119       0.99358  -0.00011  -0.01834  -0.00499  -0.02332   0.97026
   D120      -3.11598  -0.00006  -0.01276  -0.00234  -0.01511  -3.13109
   D121       2.14792  -0.00009  -0.01949  -0.00529  -0.02481   2.12311
   D122      -2.14689  -0.00006  -0.02320  -0.00581  -0.02900  -2.17588
   D123       0.02674   0.00000  -0.01761  -0.00316  -0.02078   0.00595
   D124      -0.71460   0.00005   0.02778   0.01412   0.04191  -0.67269
   D125      -2.69305  -0.00003   0.02754   0.01371   0.04123  -2.65182
   D126       1.39180  -0.00009   0.02662   0.01261   0.03924   1.43104
   D127       2.33231   0.00016   0.01967   0.01583   0.03550   2.36782
   D128       0.35386   0.00008   0.01943   0.01541   0.03483   0.38869
   D129      -1.84448   0.00002   0.01851   0.01432   0.03284  -1.81164
         Item               Value     Threshold  Converged?
 Maximum Force            0.000401     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.139544     0.001800     NO 
 RMS     Displacement     0.021717     0.001200     NO 
 Predicted change in Energy=-5.699519D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.336852   -3.142986    1.604238
      3          6           0       -2.077573   -2.735711    0.891684
      4          6           0       -1.825257   -1.774641   -0.074948
      5          7           0       -0.821686   -3.291252    1.172836
      6          6           0        0.126949   -2.676940    0.403845
      7          7           0       -0.445206   -1.734293   -0.374463
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.674773    3.897967    1.315161
     10          6           0       -1.682240    3.352331    0.325605
     11          6           0       -1.361521    2.055443   -0.041534
     12          7           0       -0.805678    4.155629   -0.416684
     13          6           0       -0.005080    3.359383   -1.187931
     14          7           0       -0.311303    2.060566   -0.987835
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.881457    0.015054    1.063377
     17          6           0        4.879180   -0.096028   -0.054719
     18          6           0        3.497726    0.012483   -0.080283
     19          7           0        5.237080   -0.352354   -1.386174
     20          6           0        4.109704   -0.392281   -2.158953
     21          7           0        3.017579   -0.173218   -1.398185
     22          1           0       -4.325897   -2.957210    3.541680
     23          1           0       -3.321625   -1.554833    3.128825
     24          1           0       -2.566059   -3.067379    3.675302
     25          1           0       -4.192303   -2.735437    1.054460
     26          1           0       -3.445325   -4.235976    1.579704
     27          1           0       -2.544922   -1.142014   -0.572170
     28          1           0       -0.649853   -4.038673    1.836720
     29          1           0        1.175505   -2.930549    0.431327
     30          1           0       -1.612962    3.306504    3.148860
     31          1           0       -2.814346    4.591603    3.380752
     32          1           0       -1.256765    4.967063    2.628120
     33          1           0       -3.479309    3.164411    1.439482
     34          1           0       -3.144195    4.805487    0.911809
     35          1           0       -1.805477    1.142484    0.323380
     36          1           0       -0.778801    5.169414   -0.390103
     37          1           0        0.756192    3.742500   -1.849705
     38          1           0        4.667886    1.223662    2.438401
     39          1           0        4.546830   -0.533644    2.719118
     40          1           0        5.998203    0.350086    3.208521
     41          1           0        6.473098   -0.910575    1.114251
     42          1           0        6.590883    0.823924    0.836054
     43          1           0        2.842597    0.221586    0.751221
     44          1           0        6.185502   -0.485534   -1.721343
     45          1           0        4.123016   -0.574644   -3.222382
     46          8           0       -0.030670   -0.407549   -4.055027
     47          1           0       -0.137420   -1.286197   -4.473751
     48          1           0       -0.308176    0.280017   -4.694128
     49         20           0        0.618023   -0.049796   -1.781573
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553318   0.000000
     3  C    2.546668   1.503127   0.000000
     4  C    3.622254   2.641392   1.386252   0.000000
     5  N    3.256007   2.556198   1.401757   2.205499   0.000000
     6  C    4.412323   3.695411   2.258619   2.203291   1.366980
     7  N    4.623565   3.776413   2.295777   1.412756   2.227105
     8  C    6.995964   7.543992   7.175964   6.599228   7.751024
     9  C    6.815729   7.077919   6.673954   5.901912   7.425568
    10  C    6.816565   6.823620   6.127070   5.144583   6.752447
    11  C    5.994374   5.799497   4.933435   3.858201   5.509380
    12  N    8.070759   7.985034   7.128823   6.026976   7.614649
    13  C    8.104813   7.821619   6.765367   5.559674   7.104295
    14  N    6.937410   6.553606   5.445785   4.223060   5.794044
    15  C    9.117364   9.259415   8.051429   7.762094   7.136262
    16  C    9.848592   9.759250   8.422727   7.993261   7.475009
    17  C    9.197658   8.918479   7.500668   6.911413   6.649528
    18  C    8.025005   7.714016   6.291363   5.614979   5.580528
    19  N    9.975295   9.499605   8.023290   7.322487   7.203770
    20  C    9.415434   8.785169   7.285633   6.440323   6.619929
    21  N    8.192968   7.629735   6.145766   5.269590   5.574248
    22  H    1.095148   2.183209   3.482312   4.553204   4.242935
    23  H    1.096328   2.201551   2.819031   3.542823   3.618112
    24  H    1.097498   2.211140   2.845549   4.035385   3.058642
    25  H    2.178685   1.095514   2.120985   2.793134   3.418187
    26  H    2.182559   1.098633   2.143575   3.379447   2.818071
    27  H    4.034933   3.060686   2.213855   1.079520   3.260952
    28  H    3.308445   2.841877   2.151555   3.187772   1.014351
    29  H    5.278653   4.667142   3.291262   3.255305   2.160721
    30  H    6.212874   6.852268   6.466766   6.021299   6.932617
    31  H    7.268485   7.953169   7.773533   7.310898   8.425259
    32  H    7.919406   8.434927   7.938618   7.285625   8.396839
    33  H    6.039198   6.311157   6.089038   5.424355   6.986390
    34  H    7.765081   7.980903   7.616282   6.783168   8.427299
    35  H    4.943369   4.727681   3.929046   2.944261   4.620328
    36  H    8.939479   8.922837   8.113001   7.029530   8.603922
    37  H    9.068824   8.723111   7.583710   6.344486   7.816593
    38  H    8.957281   9.156379   7.973091   7.580742   7.219522
    39  H    8.215800   8.378786   7.216046   7.067557   6.230277
    40  H    9.850693  10.095471   8.950309   8.746551   7.994639
    41  H   10.199663  10.072679   8.746121   8.427544   7.673652
    42  H   10.796936  10.718508   9.371032   8.855162   8.484945
    43  H    7.239608   7.087564   5.742247   5.143573   5.093600
    44  H   10.921029  10.430569   8.953749   8.279171   8.083874
    45  H   10.016245   9.248907   7.748746   6.835809   7.151782
    46  O    8.192409   7.102165   5.837817   4.574989   6.022624
    47  H    8.330233   7.115194   5.886696   4.736755   6.030955
    48  H    8.854843   7.781982   6.589892   5.278256   6.887592
    49  Ca   6.809071   6.055789   4.650449   3.443440   4.616095
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349707   0.000000
     8  C    7.576627   6.880026   0.000000
     9  C    7.204828   6.288732   1.552847   0.000000
    10  C    6.295346   5.281485   2.550693   1.504016   0.000000
    11  C    4.980899   3.913128   3.552942   2.638209   1.385485
    12  N    6.944571   5.901093   3.355426   2.561093   1.401657
    13  C    6.244067   5.176965   4.472940   3.699027   2.259138
    14  N    4.957096   3.846441   4.607313   3.777013   2.296355
    15  C    6.234939   6.642313   8.270198   8.762364   7.850159
    16  C    6.387188   6.719692   9.116433   9.399440   8.300074
    17  C    5.427254   5.579895   8.606873   8.653945   7.422132
    18  C    4.339299   4.322555   7.488140   7.425900   6.176679
    19  N    5.892479   5.934786   9.515558   9.378692   8.033172
    20  C    5.258321   5.072732   9.092564   8.746704   7.330877
    21  N    4.227491   3.933934   7.851045   7.505975   6.122846
    22  H    5.454576   5.647253   7.566492   7.394393   7.559257
    23  H    4.536221   4.536411   5.918263   5.782804   5.884376
    24  H    4.255252   4.761905   7.359204   7.355143   7.294812
    25  H    4.368370   4.133382   7.452110   6.809765   6.625146
    26  H    4.071164   4.367826   8.632654   8.174641   7.890731
    27  H    3.232258   2.190591   6.291864   5.383335   4.663621
    28  H    2.123881   3.200216   8.408941   8.207471   7.614212
    29  H    1.079140   2.169569   8.154314   7.888880   6.903076
    30  H    6.809111   6.259959   1.096301   2.199936   2.824476
    31  H    8.387187   7.728611   1.095331   2.183409   3.485884
    32  H    8.080399   7.387984   1.097106   2.208523   2.844287
    33  H    6.942552   6.040983   2.175993   1.095828   2.122615
    34  H    8.182000   7.190810   2.182312   1.098473   2.143038
    35  H    4.281208   3.257785   3.887065   3.054831   2.213281
    36  H    7.938262   6.911779   3.475911   2.849423   2.151797
    37  H    6.832543   5.797841   5.364230   4.670340   3.290920
    38  H    6.322517   6.542584   7.352118   7.894822   7.022765
    39  H    5.430429   5.994349   8.121132   8.588470   7.722112
    40  H    7.176400   7.661588   8.936089   9.559957   8.735782
    41  H    6.625581   7.124445  10.064572  10.336633   9.236009
    42  H    7.363783   7.583955   9.461872   9.774030   8.665908
    43  H    3.987087   3.987766   6.602529   6.653959   5.518773
    44  H    6.784154   6.880390  10.456798  10.341175   8.990025
    45  H    5.791176   5.506730   9.798807   9.316839   7.855593
    46  O    5.005649   3.934290   8.426617   7.373444   6.004524
    47  H    5.078878   4.135176   9.236099   8.174669   6.851001
    48  H    5.909505   4.768199   8.551906   7.402831   6.043582
    49  Ca   3.452403   2.438840   6.731991   6.001425   4.615828
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204650   0.000000
    13  C    2.203274   1.367401   0.000000
    14  N    1.413673   2.227085   1.349346   0.000000
    15  C    7.258937   7.716648   7.069971   6.749741   0.000000
    16  C    7.605573   8.003294   7.134721   6.836802   1.543223
    17  C    6.601163   7.108109   6.089337   5.697606   2.542215
    18  C    5.271382   5.983152   4.969736   4.418936   3.064193
    19  N    7.151719   7.601102   6.426238   6.063449   3.873565
    20  C    6.356818   6.919536   5.652373   5.189729   4.775730
    21  N    5.097446   5.858290   4.654025   4.029843   4.447653
    22  H    6.837663   8.868657   8.996556   7.862033  10.146415
    23  H    5.189150   7.177047   7.333715   6.251404   8.770241
    24  H    6.442755   8.486174   8.456531   7.288662   8.571116
    25  H    5.671601   7.817946   7.727094   6.498829   9.985608
    26  H    6.822947   9.020662   8.785475   7.487376   9.814478
    27  H    3.450471   5.578008   5.205049   3.926621   8.453565
    28  H    6.416585   8.499924   8.018446   6.730041   7.316957
    29  H    5.614287   7.406627   6.601441   5.397763   5.543688
    30  H    3.436129   3.753109   4.625563   4.512086   7.513343
    31  H    4.500539   4.318025   5.503018   5.635240   9.172970
    32  H    3.951652   3.183196   4.325922   4.734634   8.002704
    33  H    2.812160   3.402377   4.360227   4.140846   9.225319
    34  H    3.413140   2.766924   4.044028   4.378186   9.637173
    35  H    1.078774   3.259806   3.231119   2.189684   7.392911
    36  H    3.187142   1.014489   2.124002   3.200120   8.243722
    37  H    3.255819   2.159551   1.079009   2.170545   7.094997
    38  H    6.572342   6.834314   6.288736   6.101788   1.097019
    39  H    7.016636   7.776367   7.151264   6.638741   1.097168
    40  H    8.224150   8.597504   8.026461   7.768205   1.094530
    41  H    8.456617   8.999487   8.093169   7.698996   2.171623
    42  H    8.094908   8.208455   7.350633   7.245414   2.171612
    43  H    4.654686   5.490957   4.659973   4.043915   2.919482
    44  H    8.138543   8.492298   7.306930   7.016347   4.334071
    45  H    6.864059   7.385083   6.054481   5.621452   5.827430
    46  O    4.893427   5.887340   4.733991   3.946899   8.380770
    47  H    5.684148   6.820545   5.691708   4.835563   8.886023
    48  H    5.090020   5.793480   4.676300   4.111809   9.025778
    49  Ca   3.373183   4.644938   3.516130   2.438708   6.255449
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505669   0.000000
    18  C    2.643887   1.385945   0.000000
    19  N    2.559397   1.402344   2.205405   0.000000
    20  C    3.699789   2.260013   2.204364   1.367391   0.000000
    21  N    3.781075   2.297045   1.414882   2.226751   1.348886
    22  H   10.916337  10.288532   9.118485  11.068855  10.499307
    23  H    9.561764   8.917189   7.697947   9.751031   9.194388
    24  H    9.363977   8.841582   7.769135   9.689112   9.260696
    25  H   10.442505   9.512547   8.244710  10.027415   9.205418
    26  H   10.262880   9.439698   8.307281   9.963088   9.264449
    27  H    8.661275   7.515259   6.171581   7.864205   6.882153
    28  H    7.725850   7.049269   6.106486   7.657152   7.205204
    29  H    5.587669   4.689132   3.783635   5.142645   4.664963
    30  H    8.446845   7.999253   6.884552   8.993156   8.637291
    31  H   10.096139   9.641923   8.531668  10.582616  10.172016
    32  H    8.827515   8.395376   7.381632   9.304880   8.968703
    33  H    9.883514   9.095462   7.805341   9.814653   9.120961
    34  H   10.219276   9.451643   8.250590  10.105930   9.437448
    35  H    7.804335   6.808928   5.437260   7.399643   6.595972
    36  H    8.546289   7.736284   6.706609   8.226354   7.613065
    37  H    6.974830   5.912301   4.955794   6.087779   5.332738
    38  H    2.196401   2.828758   3.029851   4.175546   4.904946
    39  H    2.196309   2.827745   3.039000   4.166862   4.899657
    40  H    2.174285   3.478501   4.145189   4.709984   5.738232
    41  H    1.099735   2.137886   3.336433   2.844552   4.070395
    42  H    1.099651   2.137690   3.326520   2.855646   4.074981
    43  H    3.061824   2.213163   1.079035   3.260585   3.232879
    44  H    2.845646   2.153097   3.188298   1.014682   2.123472
    45  H    4.669860   3.291648   3.257069   2.159216   1.079035
    46  O    7.831341   6.340830   5.331472   5.905507   4.553903
    47  H    8.281300   6.790480   5.848369   6.268210   4.918887
    48  H    8.457578   6.969518   5.986989   6.487859   5.137778
    49  Ca   5.983451   4.598001   3.345288   4.645812   3.528676
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.277905   0.000000
    23  H    7.911269   1.773605   0.000000
    24  H    8.080436   1.768339   1.776882   0.000000
    25  H    8.035100   2.500659   2.540649   3.102203   0.000000
    26  H    8.194080   2.501999   3.098969   2.555437   1.756552
    27  H    5.706337   4.836380   3.804084   4.663528   2.810478
    28  H    6.233491   4.194013   3.870059   2.827656   3.854777
    29  H    3.787245   6.319844   5.421555   4.953927   5.407377
    30  H    7.363830   6.837283   5.152914   6.466214   6.895256
    31  H    8.919255   7.700342   6.172478   7.668665   7.809988
    32  H    7.804078   8.546828   6.859262   8.207503   8.391799
    33  H    7.835922   6.527648   5.014979   6.683422   5.955233
    34  H    8.251729   8.280828   6.737976   8.363801   7.614750
    35  H    5.287412   5.789427   4.176691   5.434778   4.611907
    36  H    6.631172   9.699630   8.004018   9.357701   8.730717
    37  H    4.544292   9.989033   8.335233   9.377501   8.653638
    38  H    4.403882   9.979231   8.486990   8.501348   9.802688
    39  H    4.406892   9.234477   7.945015   7.610998   9.164683
    40  H    5.511779  10.846025   9.512847   9.232743  10.863096
    41  H    4.335509  11.256084  10.020487   9.639354  10.820558
    42  H    4.330660  11.865643  10.448593  10.346650  11.357546
    43  H    2.192358   8.323383   6.841512   6.972883   7.637130
    44  H    3.199642  12.012415  10.726276  10.600921  10.975699
    45  H    2.170445  11.082116   9.834698   9.926505   9.597132
    46  O    4.050376   9.091739   7.984634   8.559257   6.988928
    47  H    4.544431   9.196889   8.246848   8.687806   7.007388
    48  H    4.704180   9.718552   8.581733   9.292494   7.564765
    49  Ca   2.433123   7.825115   6.472864   7.001547   6.196368
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.874776   0.000000
    28  H    2.814187   4.217188   0.000000
    29  H    4.937102   4.248227   2.556365   0.000000
    30  H    7.918889   5.874004   7.523358   7.352643   0.000000
    31  H    9.031504   6.969401   9.030545   9.011148   1.774423
    32  H    9.517610   7.015841   9.060791   8.550679   1.776373
    33  H    7.401793   4.844081   7.749067   7.735128   2.534840
    34  H    9.071098   6.159066   9.235603   8.873383   3.097744
    35  H    5.761535   2.562757   5.519969   5.048515   3.564180
    36  H    9.972554   6.556406   9.474399   8.372780   4.085402
    37  H    9.647263   6.032241   8.724297   7.064596   5.548751
    38  H    9.816782   8.166061   7.505500   5.786410   6.655226
    39  H    8.881445   7.841915   6.330037   4.727047   7.271482
    40  H   10.623805   9.460707   8.083297   6.460170   8.165403
    41  H   10.471392   9.177269   7.813027   5.710619   9.343862
    42  H   11.264150   9.450447   8.779205   6.601984   8.877801
    43  H    7.752045   5.712804   5.614741   3.580151   5.925993
    44  H   10.849680   8.830168   8.485676   5.975965   9.945575
    45  H    9.682209   7.197703   7.770090   5.252399   9.410498
    46  O    7.620165   4.357889   6.948463   5.286564   8.257955
    47  H    7.502516   4.586849   6.903678   5.337365   9.020772
    48  H    8.342473   4.900585   7.837079   6.227305   8.507323
    49  Ca   6.732985   3.558063   5.532693   3.675112   6.367983
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770164   0.000000
    33  H    2.499517   3.098728   0.000000
    34  H    2.500045   2.556212   1.756096   0.000000
    35  H    4.718238   4.498924   2.852295   3.944110   0.000000
    36  H    4.323963   3.062526   3.828859   2.724427   4.216549
    37  H    6.389632   5.059888   5.393738   4.895806   4.247886
    38  H    8.259228   7.010744   8.434520   8.728606   6.810604
    39  H    8.994044   7.996735   8.929277   9.535436   6.992908
    40  H    9.781675   8.619043  10.043564  10.426357   8.357593
    41  H   11.030304   9.827981  10.759261  11.189579   8.565940
    42  H   10.446494   9.053325  10.356195  10.518095   8.418027
    43  H    7.616593   6.545767   7.007169   7.541857   4.757698
    44  H   11.524147  10.199803  10.803772  11.044077   8.407560
    45  H   10.882026   9.689218   9.669998   9.942319   7.118145
    46  O    9.382494   8.663384   7.405514   7.844695   4.972222
    47  H   10.168957   9.528524   8.120496   8.669115   5.629687
    48  H    9.490751   8.745487   7.483114   7.742700   5.306708
    49  Ca   7.744246   6.937514   6.123271   6.706889   3.424282
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553962   0.000000
    38  H    7.296286   6.327223   0.000000
    39  H    8.399670   7.316317   1.783699   0.000000
    40  H    9.061115   8.035721   1.768040   1.768326   0.000000
    41  H    9.582243   7.944757   3.093078   2.535387   2.490133
    42  H    8.642858   7.055141   2.534803   3.093069   2.490861
    43  H    6.236837   4.849200   2.680002   2.710609   4.001585
    44  H    9.069297   6.882598   4.746365   4.733419   5.003689
    45  H    8.064975   5.644244   5.964499   5.956738   6.762246
    46  O    6.715198   4.765030   8.179357   8.176702   9.469976
    47  H    7.665667   5.742121   8.784543   8.616606   9.966976
    48  H    6.530875   4.605694   8.747835   8.898839  10.110746
    49  Ca   5.579198   3.795424   5.985922   5.993818   7.348965
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760612   0.000000
    43  H    3.820225   3.797323   0.000000
    44  H    2.881660   2.901602   4.217654   0.000000
    45  H    4.943897   4.951492   4.250057   2.552431   0.000000
    46  O    8.323068   8.323711   5.634847   6.640253   4.239614
    47  H    8.664053   8.827045   6.201149   6.942345   4.497060
    48  H    9.007799   8.858655   6.291472   7.182713   4.746783
    49  Ca   6.588523   6.579546   3.381926   5.584829   3.825752
                   46         47         48         49
    46  O    0.000000
    47  H    0.979157   0.000000
    48  H    0.978880   1.590832   0.000000
    49  Ca   2.391105   3.057320   3.074020   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.368239   -3.180404   -1.875788
      2          6           0        3.955516   -3.538039   -0.421637
      3          6           0        2.584852   -3.035577   -0.063586
      4          6           0        2.158444   -1.984443    0.733275
      5          7           0        1.405079   -3.582087   -0.587408
      6          6           0        0.332517   -2.876326   -0.118210
      7          7           0        0.749999   -1.881743    0.693098
      8          6           0        3.298279    3.713798   -2.394126
      9          6           0        3.570897    3.514645   -0.878424
     10          6           0        2.350469    3.086827   -0.110576
     11          6           0        1.893166    1.837332    0.275692
     12          7           0        1.362893    3.976458    0.334276
     13          6           0        0.368281    3.274388    0.956877
     14          7           0        0.652315    1.955351    0.942650
     15          6           0       -4.008790    0.012594   -3.536055
     16          6           0       -4.977666   -0.109194   -2.341072
     17          6           0       -4.270609   -0.143723   -1.012194
     18          6           0       -2.929862   -0.068701   -0.669248
     19          7           0       -4.941156   -0.268660    0.213091
     20          6           0       -4.028627   -0.266958    1.231445
     21          7           0       -2.780045   -0.145993    0.735556
     22          1           0        5.377362   -3.554589   -2.078285
     23          1           0        4.370452   -2.095254   -2.031925
     24          1           0        3.694291   -3.631413   -2.615306
     25          1           0        4.676764   -3.104189    0.279595
     26          1           0        4.004538   -4.626683   -0.282187
     27          1           0        2.770512   -1.327829    1.332938
     28          1           0        1.358701   -4.382148   -1.209226
     29          1           0       -0.691182   -3.104485   -0.372233
     30          1           0        2.940690    2.786214   -2.856288
     31          1           0        4.221169    4.013753   -2.902112
     32          1           0        2.549951    4.495814   -2.573283
     33          1           0        4.347367    2.752489   -0.747844
     34          1           0        3.974581    4.442785   -0.451530
     35          1           0        2.367340    0.883915    0.102750
     36          1           0        1.389931    4.983978    0.218690
     37          1           0       -0.507964    3.735446    1.385690
     38          1           0       -3.421810    0.937922   -3.484331
     39          1           0       -3.320002   -0.840150   -3.582695
     40          1           0       -4.574351    0.032234   -4.472938
     41          1           0       -5.583244   -1.020179   -2.454195
     42          1           0       -5.682343    0.734875   -2.355619
     43          1           0       -2.089634    0.047091   -1.336276
     44          1           0       -5.946757   -0.346508    0.323932
     45          1           0       -4.298457   -0.351451    2.272774
     46          8           0       -0.451117   -0.215600    4.048680
     47          1           0       -0.485944   -1.054967    4.551669
     48          1           0       -0.299087    0.519917    4.676460
     49         20           0       -0.533408   -0.049619    1.664762
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809243      0.1333045      0.1079028
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.4497047907 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12408 LenP2D=   47850.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.004120    0.000537    0.000433 Ang=  -0.48 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11939849     A.U. after    9 cycles
            NFock=  9  Conv=0.99D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12408 LenP2D=   47850.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000028565    0.000021806   -0.000067352
      3        6           0.000088215   -0.000128544    0.000047422
      4        6          -0.000019648    0.000035946    0.000024407
      5        7          -0.000074299    0.000043605   -0.000003022
      6        6           0.000051561    0.000038599    0.000015682
      7        7           0.000084264   -0.000047544   -0.000163832
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000019060   -0.000083175    0.000025321
     10        6           0.000136837    0.000218900   -0.000059548
     11        6           0.000018696   -0.000052321    0.000065704
     12        7          -0.000159082   -0.000056545    0.000024971
     13        6           0.000127305   -0.000038882    0.000053517
     14        7          -0.000129777   -0.000033098   -0.000125559
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000051652   -0.000021708   -0.000049939
     17        6          -0.000106580    0.000037539    0.000141693
     18        6           0.000156244    0.000126197    0.000001682
     19        7          -0.000040771   -0.000060850   -0.000160503
     20        6           0.000073818   -0.000022149    0.000014700
     21        7          -0.000017429   -0.000182600    0.000150304
     22        1          -0.000002831   -0.000000477   -0.000006391
     23        1          -0.000000644    0.000000352   -0.000003469
     24        1           0.000000031   -0.000001695   -0.000010325
     25        1           0.000001818   -0.000012069   -0.000011489
     26        1           0.000006291    0.000004223    0.000023118
     27        1          -0.000001723   -0.000005239   -0.000010776
     28        1           0.000011972    0.000004260    0.000013054
     29        1          -0.000006233   -0.000017874   -0.000016322
     30        1           0.000004552    0.000000800    0.000008503
     31        1           0.000004393   -0.000000627   -0.000003454
     32        1           0.000003722    0.000006851    0.000000418
     33        1           0.000004047   -0.000006977   -0.000016234
     34        1          -0.000002796    0.000005540    0.000009253
     35        1          -0.000016820   -0.000006862   -0.000010382
     36        1           0.000052402    0.000003985    0.000026969
     37        1          -0.000052817    0.000015175   -0.000050533
     38        1           0.000000132    0.000009405    0.000000977
     39        1          -0.000001578    0.000005178   -0.000007775
     40        1          -0.000004525    0.000011029   -0.000002449
     41        1           0.000007935    0.000014967   -0.000021361
     42        1          -0.000020033    0.000024719    0.000019659
     43        1          -0.000017253   -0.000028052   -0.000007467
     44        1           0.000010136    0.000004954    0.000032444
     45        1          -0.000021974   -0.000026305   -0.000001951
     46        8          -0.000449727   -0.000333960    0.000138823
     47        1           0.000085121    0.000076505   -0.000169408
     48        1           0.000235712    0.000119934    0.000025839
     49       20          -0.000014807    0.000350107    0.000063941
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000449727 RMS     0.000083077

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000280755 RMS     0.000044456
 Search for a local minimum.
 Step number  42 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
                                                     41   42
 DE= -1.20D-05 DEPred=-5.70D-06 R= 2.11D+00
 TightC=F SS=  1.41D+00  RLast= 1.20D-01 DXNew= 3.6199D+00 3.6098D-01
 Trust test= 2.11D+00 RLast= 1.20D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00027   0.00097   0.00138   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00284   0.00442   0.00512   0.00984
     Eigenvalues ---    0.01339   0.01423   0.01509   0.01691   0.01815
     Eigenvalues ---    0.01851   0.01883   0.01904   0.01939   0.02006
     Eigenvalues ---    0.02201   0.02257   0.02291   0.02377   0.02829
     Eigenvalues ---    0.02918   0.03327   0.03654   0.03765   0.04007
     Eigenvalues ---    0.04068   0.04124   0.04199   0.04561   0.04757
     Eigenvalues ---    0.05326   0.05327   0.05343   0.05352   0.05361
     Eigenvalues ---    0.05396   0.05546   0.05549   0.05566   0.06126
     Eigenvalues ---    0.08528   0.08946   0.09391   0.09472   0.09481
     Eigenvalues ---    0.09610   0.11004   0.11592   0.11644   0.12573
     Eigenvalues ---    0.12898   0.12977   0.12991   0.15195   0.15731
     Eigenvalues ---    0.15949   0.15994   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16005   0.16006
     Eigenvalues ---    0.16009   0.16013   0.16024   0.16042   0.16065
     Eigenvalues ---    0.16097   0.16182   0.16383   0.19700   0.20319
     Eigenvalues ---    0.20982   0.22076   0.22727   0.22933   0.23263
     Eigenvalues ---    0.23447   0.23532   0.24055   0.24232   0.24872
     Eigenvalues ---    0.25105   0.27395   0.27450   0.28057   0.31927
     Eigenvalues ---    0.32012   0.32413   0.33711   0.33720   0.33778
     Eigenvalues ---    0.33794   0.33875   0.33908   0.34023   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34210   0.34237
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36135   0.36240
     Eigenvalues ---    0.36324   0.36359   0.36409   0.39172   0.39312
     Eigenvalues ---    0.40342   0.42561   0.42770   0.43037   0.45198
     Eigenvalues ---    0.45411   0.45514   0.45578   0.45664   0.46492
     Eigenvalues ---    0.49062   0.49338   0.49744   0.52416   0.52951
     Eigenvalues ---    0.54336   0.54761   0.561441000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-1.84205045D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.69520   -0.58593   -0.44278    0.26310    0.07041
 Iteration  1 RMS(Cart)=  0.01472254 RMS(Int)=  0.00010957
 Iteration  2 RMS(Cart)=  0.00012915 RMS(Int)=  0.00000878
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000878
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00003   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00003   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00001   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00001   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00003   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93535   0.00002   0.00015   0.00000   0.00015   2.93549
    R2        2.06953   0.00000  -0.00002   0.00001  -0.00001   2.06952
    R3        2.07176   0.00000   0.00001  -0.00001   0.00002   2.07177
    R4        2.07397   0.00000   0.00001  -0.00001   0.00000   2.07397
    R5        2.84050  -0.00002  -0.00008  -0.00005  -0.00012   2.84038
    R6        2.07022   0.00000   0.00000  -0.00001   0.00000   2.07022
    R7        2.07612  -0.00001  -0.00004   0.00000  -0.00004   2.07608
    R8        2.61964   0.00001  -0.00009   0.00010   0.00002   2.61966
    R9        2.64894  -0.00005   0.00003  -0.00011  -0.00008   2.64886
   R10        2.66972  -0.00001  -0.00008  -0.00004  -0.00012   2.66960
   R11        2.04000   0.00000   0.00001  -0.00001   0.00000   2.04000
   R12        2.58322   0.00003  -0.00009   0.00003  -0.00006   2.58316
   R13        1.91685   0.00001   0.00001   0.00002   0.00002   1.91687
   R14        2.55058   0.00001   0.00020   0.00003   0.00023   2.55081
   R15        2.03928   0.00000   0.00002  -0.00001   0.00001   2.03929
   R16        4.60874  -0.00010  -0.00314   0.00014  -0.00300   4.60574
   R17        2.93446   0.00000  -0.00025   0.00002  -0.00022   2.93423
   R18        2.07171   0.00000   0.00001   0.00000   0.00000   2.07171
   R19        2.06988  -0.00001  -0.00001  -0.00001  -0.00001   2.06987
   R20        2.07323   0.00001   0.00005   0.00002   0.00005   2.07328
   R21        2.84218  -0.00002  -0.00004  -0.00002  -0.00007   2.84211
   R22        2.07081   0.00000   0.00003  -0.00002   0.00001   2.07083
   R23        2.07581   0.00000   0.00005   0.00000   0.00005   2.07587
   R24        2.61819   0.00002  -0.00018   0.00013  -0.00004   2.61815
   R25        2.64875  -0.00010   0.00008  -0.00019  -0.00011   2.64864
   R26        2.67146  -0.00003  -0.00001  -0.00002  -0.00003   2.67143
   R27        2.03859   0.00001   0.00004  -0.00002   0.00002   2.03861
   R28        2.58401   0.00006   0.00000   0.00006   0.00005   2.58406
   R29        1.91711   0.00001   0.00000   0.00002   0.00002   1.91713
   R30        2.54989   0.00001   0.00017   0.00000   0.00017   2.55006
   R31        2.03903   0.00000   0.00002  -0.00001   0.00001   2.03904
   R32        4.60849  -0.00004  -0.00307   0.00059  -0.00248   4.60601
   R33        2.91627   0.00002   0.00012   0.00003   0.00016   2.91643
   R34        2.07307   0.00001   0.00001   0.00002   0.00002   2.07309
   R35        2.07335   0.00000  -0.00001  -0.00002  -0.00003   2.07332
   R36        2.06836   0.00000  -0.00001   0.00000  -0.00001   2.06835
   R37        2.84530   0.00000   0.00000   0.00004   0.00004   2.84534
   R38        2.07820  -0.00001  -0.00006  -0.00001  -0.00007   2.07813
   R39        2.07804   0.00000  -0.00005   0.00002  -0.00003   2.07801
   R40        2.61906  -0.00006  -0.00038   0.00005  -0.00034   2.61871
   R41        2.65005   0.00010   0.00068  -0.00004   0.00065   2.65070
   R42        2.67374   0.00005   0.00046  -0.00001   0.00043   2.67417
   R43        2.03908   0.00000   0.00005  -0.00001   0.00004   2.03912
   R44        2.58399  -0.00006  -0.00042   0.00001  -0.00040   2.58360
   R45        1.91747   0.00000  -0.00001   0.00000  -0.00001   1.91746
   R46        2.54903   0.00003   0.00014   0.00001   0.00015   2.54917
   R47        2.03908   0.00001   0.00003   0.00001   0.00003   2.03911
   R48        4.59794   0.00009  -0.00146   0.00080  -0.00067   4.59726
   R49        1.85034  -0.00001   0.00003   0.00002   0.00005   1.85039
   R50        1.84981   0.00000   0.00005   0.00009   0.00014   1.84996
   R51        4.51853   0.00006   0.00608  -0.00109   0.00500   4.52353
    A1        1.91693  -0.00001   0.00008  -0.00003   0.00005   1.91698
    A2        1.94095   0.00000  -0.00012   0.00001  -0.00012   1.94083
    A3        1.95306  -0.00001  -0.00001  -0.00006  -0.00006   1.95300
    A4        1.88599   0.00000   0.00000   0.00002   0.00002   1.88600
    A5        1.87637   0.00001   0.00000   0.00005   0.00005   1.87642
    A6        1.88812   0.00001   0.00006   0.00001   0.00006   1.88819
    A7        1.96961  -0.00002  -0.00043  -0.00008  -0.00049   1.96912
    A8        1.91041   0.00001  -0.00002   0.00004   0.00002   1.91042
    A9        1.91253   0.00000   0.00010  -0.00003   0.00006   1.91259
   A10        1.89177   0.00000   0.00008  -0.00001   0.00006   1.89183
   A11        1.91951   0.00001   0.00026   0.00003   0.00029   1.91980
   A12        1.85647   0.00000   0.00004   0.00005   0.00009   1.85656
   A13        2.30620  -0.00010  -0.00024  -0.00018  -0.00041   2.30579
   A14        2.15092   0.00009   0.00021   0.00007   0.00027   2.15119
   A15        1.82507   0.00001   0.00001   0.00010   0.00011   1.82518
   A16        1.92350   0.00000   0.00003  -0.00006  -0.00003   1.92347
   A17        2.22197   0.00000   0.00006   0.00008   0.00014   2.22211
   A18        2.13747   0.00000  -0.00007  -0.00002  -0.00010   2.13738
   A19        1.90796   0.00000   0.00003  -0.00009  -0.00006   1.90791
   A20        2.18349   0.00001  -0.00007   0.00009   0.00001   2.18350
   A21        2.19168  -0.00001   0.00005   0.00000   0.00004   2.19173
   A22        1.92205  -0.00001  -0.00006   0.00006   0.00001   1.92206
   A23        2.15839   0.00000   0.00012  -0.00008   0.00003   2.15842
   A24        2.20274   0.00001  -0.00006   0.00002  -0.00004   2.20270
   A25        1.84616   0.00000  -0.00001  -0.00002  -0.00003   1.84613
   A26        2.17476   0.00004   0.00247   0.00079   0.00327   2.17804
   A27        2.25272  -0.00004  -0.00293  -0.00091  -0.00386   2.24886
   A28        1.93931   0.00001   0.00009   0.00005   0.00014   1.93945
   A29        1.91759   0.00000   0.00003  -0.00002   0.00000   1.91759
   A30        1.95041   0.00000   0.00022  -0.00001   0.00022   1.95062
   A31        1.88706   0.00000  -0.00002   0.00001  -0.00001   1.88705
   A32        1.88786   0.00000  -0.00014   0.00001  -0.00013   1.88773
   A33        1.87945   0.00000  -0.00019  -0.00004  -0.00023   1.87922
   A34        1.97397  -0.00001   0.00060   0.00012   0.00070   1.97468
   A35        1.90700   0.00002   0.00004   0.00005   0.00010   1.90710
   A36        1.91291  -0.00001   0.00002  -0.00008  -0.00006   1.91286
   A37        1.89262  -0.00001  -0.00058  -0.00014  -0.00072   1.89190
   A38        1.91786   0.00001  -0.00001   0.00001   0.00001   1.91788
   A39        1.85558   0.00000  -0.00012   0.00004  -0.00009   1.85550
   A40        2.30056  -0.00016  -0.00070  -0.00024  -0.00092   2.29964
   A41        2.15702   0.00014   0.00078   0.00012   0.00089   2.15791
   A42        1.82488   0.00003  -0.00002   0.00013   0.00011   1.82500
   A43        1.92406  -0.00001   0.00011  -0.00007   0.00004   1.92409
   A44        2.22342   0.00000   0.00014   0.00002   0.00017   2.22359
   A45        2.13558   0.00000  -0.00024   0.00004  -0.00020   2.13538
   A46        1.90829   0.00000   0.00002  -0.00013  -0.00011   1.90818
   A47        2.18389   0.00002   0.00004   0.00017   0.00021   2.18410
   A48        2.19096  -0.00002  -0.00004  -0.00003  -0.00008   2.19088
   A49        1.92196  -0.00001  -0.00005   0.00013   0.00008   1.92204
   A50        2.15585  -0.00001  -0.00001  -0.00017  -0.00018   2.15568
   A51        2.20537   0.00002   0.00006   0.00004   0.00010   2.20546
   A52        1.84559   0.00000  -0.00006  -0.00007  -0.00012   1.84547
   A53        2.09190  -0.00003   0.00107  -0.00036   0.00075   2.09264
   A54        2.34369   0.00003  -0.00084   0.00051  -0.00035   2.34333
   A55        1.94549   0.00000  -0.00005  -0.00003  -0.00008   1.94541
   A56        1.94520   0.00000  -0.00010   0.00001  -0.00009   1.94511
   A57        1.91752   0.00001   0.00010   0.00002   0.00012   1.91764
   A58        1.89830   0.00000   0.00001   0.00000   0.00001   1.89831
   A59        1.87727  -0.00001  -0.00008  -0.00007  -0.00015   1.87713
   A60        1.87753   0.00001   0.00013   0.00007   0.00020   1.87773
   A61        1.97187  -0.00001  -0.00024   0.00012  -0.00014   1.97173
   A62        1.90862   0.00001  -0.00002   0.00001  -0.00001   1.90862
   A63        1.90869  -0.00001  -0.00001  -0.00008  -0.00009   1.90860
   A64        1.90750   0.00000  -0.00004  -0.00003  -0.00007   1.90743
   A65        1.90732   0.00001   0.00002   0.00004   0.00007   1.90738
   A66        1.85626   0.00000   0.00033  -0.00007   0.00027   1.85653
   A67        2.30694   0.00005   0.00076  -0.00003   0.00071   2.30765
   A68        2.15154  -0.00004  -0.00072   0.00005  -0.00065   2.15089
   A69        1.82470  -0.00001  -0.00004  -0.00002  -0.00006   1.82465
   A70        1.92320   0.00001   0.00010  -0.00003   0.00007   1.92327
   A71        2.22199   0.00001   0.00016   0.00003   0.00019   2.22218
   A72        2.13788  -0.00002  -0.00025   0.00000  -0.00026   2.13762
   A73        1.90869   0.00001  -0.00008   0.00006  -0.00001   1.90867
   A74        2.18482  -0.00004  -0.00036  -0.00005  -0.00041   2.18441
   A75        2.18967   0.00003   0.00044  -0.00001   0.00043   2.19010
   A76        1.92202   0.00000   0.00022  -0.00007   0.00014   1.92216
   A77        2.15524   0.00002   0.00030   0.00004   0.00035   2.15559
   A78        2.20592  -0.00002  -0.00052   0.00003  -0.00049   2.20543
   A79        1.84616  -0.00001  -0.00020   0.00006  -0.00014   1.84602
   A80        2.06552   0.00010   0.00020   0.00072   0.00089   2.06641
   A81        2.37150  -0.00009  -0.00003  -0.00077  -0.00077   2.37074
   A82        1.89673  -0.00001   0.00026  -0.00009   0.00019   1.89692
   A83        2.17783   0.00028  -0.00163  -0.00045  -0.00207   2.17576
   A84        2.20506  -0.00026   0.00120   0.00061   0.00182   2.20688
   A85        1.81706   0.00012  -0.00092  -0.00002  -0.00090   1.81616
   A86        1.87968  -0.00016  -0.00060  -0.00086  -0.00146   1.87822
   A87        1.90388  -0.00004  -0.00148  -0.00167  -0.00318   1.90069
   A88        1.94811   0.00003  -0.00085   0.00086  -0.00004   1.94807
   A89        1.91299  -0.00005   0.00465   0.00239   0.00706   1.92004
   A90        1.99301   0.00011  -0.00097  -0.00078  -0.00175   1.99126
    D1        3.12591   0.00000   0.00023  -0.00012   0.00011   3.12601
    D2        1.01763   0.00000   0.00043  -0.00008   0.00034   1.01797
    D3       -1.01197   0.00000   0.00034  -0.00015   0.00018  -1.01179
    D4        1.03908   0.00000   0.00025  -0.00013   0.00012   1.03920
    D5       -1.06920   0.00000   0.00045  -0.00009   0.00036  -1.06884
    D6       -3.09879   0.00000   0.00036  -0.00016   0.00020  -3.09859
    D7       -1.07476   0.00000   0.00027  -0.00011   0.00017  -1.07459
    D8        3.10015   0.00000   0.00047  -0.00007   0.00040   3.10056
    D9        1.07056   0.00000   0.00038  -0.00015   0.00024   1.07080
   D10       -1.84458   0.00002   0.00136   0.00136   0.00271  -1.84187
   D11        1.24144   0.00001   0.00084   0.00079   0.00162   1.24306
   D12        0.27429   0.00002   0.00110   0.00136   0.00246   0.27675
   D13       -2.92288   0.00001   0.00059   0.00079   0.00137  -2.92151
   D14        2.29720   0.00003   0.00134   0.00143   0.00276   2.29996
   D15       -0.89998   0.00002   0.00082   0.00086   0.00168  -0.89830
   D16        3.08693   0.00001  -0.00050  -0.00050  -0.00098   3.08595
   D17       -0.07836   0.00000   0.00022  -0.00044  -0.00021  -0.07857
   D18       -0.00663   0.00001  -0.00006   0.00000  -0.00005  -0.00669
   D19        3.11126   0.00001   0.00066   0.00006   0.00072   3.11198
   D20       -3.09635  -0.00001   0.00070  -0.00008   0.00062  -3.09573
   D21        0.05550   0.00000   0.00028   0.00027   0.00055   0.05605
   D22        0.00267  -0.00002   0.00030  -0.00052  -0.00023   0.00244
   D23       -3.12867  -0.00001  -0.00012  -0.00018  -0.00030  -3.12897
   D24        0.00817   0.00000  -0.00020   0.00053   0.00032   0.00849
   D25       -2.99677   0.00002   0.00341   0.00161   0.00501  -2.99176
   D26       -3.11108   0.00001  -0.00088   0.00047  -0.00041  -3.11149
   D27        0.16717   0.00002   0.00273   0.00155   0.00428   0.17145
   D28        0.00242   0.00002  -0.00044   0.00089   0.00045   0.00287
   D29       -3.13542   0.00002   0.00002   0.00022   0.00025  -3.13517
   D30        3.13370   0.00001  -0.00002   0.00055   0.00052   3.13421
   D31       -0.00414   0.00000   0.00044  -0.00013   0.00032  -0.00382
   D32       -0.00636  -0.00001   0.00039  -0.00086  -0.00046  -0.00682
   D33        2.99030  -0.00002  -0.00284  -0.00182  -0.00463   2.98566
   D34        3.13135  -0.00001  -0.00009  -0.00016  -0.00026   3.13110
   D35       -0.15517  -0.00002  -0.00332  -0.00112  -0.00443  -0.15960
   D36        0.80203   0.00001   0.00121  -0.00085   0.00039   0.80242
   D37        2.87231   0.00002  -0.00050  -0.00027  -0.00078   2.87153
   D38       -1.23898   0.00003  -0.00300  -0.00283  -0.00582  -1.24480
   D39       -2.16989   0.00002   0.00530   0.00038   0.00569  -2.16420
   D40       -0.09961   0.00004   0.00359   0.00095   0.00452  -0.09509
   D41        2.07229   0.00004   0.00108  -0.00161  -0.00052   2.07176
   D42       -1.04393   0.00001   0.00112   0.00031   0.00142  -1.04251
   D43        1.06592  -0.00001   0.00080   0.00024   0.00103   1.06696
   D44        3.09274   0.00000   0.00069   0.00027   0.00095   3.09369
   D45       -3.13148   0.00000   0.00107   0.00027   0.00134  -3.13013
   D46       -1.02163  -0.00001   0.00075   0.00021   0.00096  -1.02067
   D47        1.00519   0.00000   0.00064   0.00023   0.00088   1.00607
   D48        1.06659   0.00001   0.00115   0.00034   0.00149   1.06808
   D49       -3.10675   0.00000   0.00083   0.00028   0.00111  -3.10564
   D50       -1.07993   0.00000   0.00072   0.00030   0.00103  -1.07890
   D51        1.67054   0.00000   0.00795   0.00222   0.01017   1.68071
   D52       -1.42362   0.00000   0.00588   0.00156   0.00745  -1.41617
   D53       -0.44744   0.00000   0.00792   0.00218   0.01010  -0.43735
   D54        2.74158   0.00000   0.00585   0.00152   0.00738   2.74895
   D55       -2.46887   0.00000   0.00840   0.00220   0.01060  -2.45827
   D56        0.72015   0.00000   0.00633   0.00155   0.00788   0.72803
   D57       -3.10047   0.00001  -0.00225   0.00008  -0.00216  -3.10263
   D58        0.02405   0.00000  -0.00155  -0.00024  -0.00179   0.02227
   D59        0.00030   0.00002  -0.00045   0.00065   0.00021   0.00051
   D60        3.12483   0.00000   0.00025   0.00033   0.00058   3.12541
   D61        3.10588  -0.00002   0.00170   0.00006   0.00176   3.10764
   D62       -0.04552   0.00001   0.00368   0.00038   0.00406  -0.04146
   D63        0.00080  -0.00001   0.00013  -0.00043  -0.00031   0.00049
   D64        3.13259   0.00002   0.00211  -0.00012   0.00199   3.13458
   D65       -0.00129  -0.00002   0.00060  -0.00063  -0.00003  -0.00133
   D66        3.08159  -0.00005   0.00353   0.00050   0.00401   3.08560
   D67       -3.12683   0.00000  -0.00006  -0.00033  -0.00039  -3.12722
   D68       -0.04396  -0.00004   0.00286   0.00081   0.00366  -0.04030
   D69       -0.00168   0.00000   0.00025   0.00005   0.00030  -0.00137
   D70       -3.13989  -0.00001  -0.00037  -0.00011  -0.00047  -3.14037
   D71       -3.13341  -0.00003  -0.00174  -0.00027  -0.00201  -3.13542
   D72        0.01156  -0.00003  -0.00236  -0.00043  -0.00279   0.00877
   D73        0.00179   0.00001  -0.00051   0.00035  -0.00016   0.00163
   D74       -3.06865   0.00006  -0.00414  -0.00098  -0.00512  -3.07377
   D75        3.13989   0.00002   0.00013   0.00051   0.00064   3.14053
   D76        0.06945   0.00007  -0.00350  -0.00081  -0.00431   0.06513
   D77       -0.13053   0.00002  -0.00329   0.00200  -0.00128  -0.13181
   D78       -2.15335   0.00013  -0.00169   0.00263   0.00096  -2.15239
   D79        1.90414   0.00001  -0.00335   0.00116  -0.00219   1.90194
   D80        2.93208  -0.00003   0.00070   0.00349   0.00419   2.93627
   D81        0.90926   0.00008   0.00229   0.00412   0.00643   0.91569
   D82       -1.31643  -0.00004   0.00063   0.00264   0.00327  -1.31316
   D83       -1.06325   0.00000   0.00026  -0.00016   0.00010  -1.06315
   D84        3.09134   0.00000   0.00049  -0.00020   0.00029   3.09162
   D85        1.06516   0.00000   0.00011  -0.00008   0.00002   1.06519
   D86        1.06134   0.00000   0.00016  -0.00017  -0.00001   1.06133
   D87       -1.06725   0.00000   0.00039  -0.00022   0.00018  -1.06708
   D88       -3.09343  -0.00001   0.00001  -0.00010  -0.00008  -3.09351
   D89        3.14071   0.00001   0.00032  -0.00006   0.00025   3.14096
   D90        1.01211   0.00001   0.00055  -0.00011   0.00044   1.01256
   D91       -1.01406   0.00000   0.00017   0.00001   0.00018  -1.01388
   D92        0.01790   0.00001   0.00572   0.00286   0.00857   0.02647
   D93       -3.12602   0.00001   0.00581   0.00337   0.00917  -3.11685
   D94        2.14713   0.00002   0.00550   0.00292   0.00842   2.15555
   D95       -0.99679   0.00002   0.00558   0.00344   0.00902  -0.98777
   D96       -2.11129   0.00003   0.00589   0.00285   0.00874  -2.10255
   D97        1.02798   0.00003   0.00597   0.00337   0.00933   1.03731
   D98        3.13971  -0.00002   0.00038  -0.00016   0.00022   3.13992
   D99        0.01375  -0.00001   0.00033  -0.00008   0.00025   0.01400
   D100       0.00012  -0.00002   0.00031  -0.00060  -0.00030  -0.00018
   D101      -3.12584  -0.00001   0.00026  -0.00053  -0.00027  -3.12610
   D102      -3.14000   0.00001  -0.00032   0.00013  -0.00019  -3.14019
   D103       0.00003   0.00000   0.00003  -0.00018  -0.00015  -0.00012
   D104      -0.00018   0.00001  -0.00026   0.00052   0.00027   0.00009
   D105       3.13985   0.00000   0.00010   0.00021   0.00031   3.14016
   D106      -0.00001   0.00001  -0.00025   0.00046   0.00022   0.00021
   D107       3.13829   0.00004  -0.00177   0.00031  -0.00146   3.13683
   D108       3.12684   0.00000  -0.00020   0.00040   0.00020   3.12703
   D109      -0.01805   0.00003  -0.00172   0.00024  -0.00148  -0.01953
   D110       0.00019  -0.00001   0.00011  -0.00025  -0.00014   0.00004
   D111       3.14143   0.00000   0.00024  -0.00006   0.00017  -3.14158
   D112      -3.13984   0.00000  -0.00024   0.00006  -0.00019  -3.14002
   D113       0.00141   0.00000  -0.00011   0.00025   0.00013   0.00154
   D114      -0.00011   0.00000   0.00008  -0.00013  -0.00005  -0.00015
   D115      -3.13753  -0.00004   0.00202   0.00006   0.00207  -3.13547
   D116      -3.14134  -0.00001  -0.00005  -0.00032  -0.00037   3.14147
   D117       0.00441  -0.00004   0.00189  -0.00013   0.00174   0.00616
   D118      -1.01393  -0.00013  -0.01090  -0.00381  -0.01474  -1.02867
   D119       0.97026  -0.00007  -0.01279  -0.00389  -0.01667   0.95359
   D120      -3.13109  -0.00003  -0.00796  -0.00056  -0.00853  -3.13962
   D121       2.12311  -0.00010  -0.01302  -0.00402  -0.01706   2.10606
   D122      -2.17588  -0.00004  -0.01490  -0.00410  -0.01899  -2.19487
   D123       0.00595   0.00000  -0.01007  -0.00077  -0.01084  -0.00489
   D124      -0.67269   0.00002   0.02295   0.01718   0.04014  -0.63255
   D125      -2.65182  -0.00007   0.02236   0.01684   0.03918  -2.61263
   D126       1.43104  -0.00015   0.02046   0.01434   0.03481   1.46585
   D127       2.36782   0.00020   0.02109   0.01817   0.03927   2.40708
   D128       0.38869   0.00011   0.02050   0.01783   0.03831   0.42700
   D129      -1.81164   0.00003   0.01860   0.01533   0.03394  -1.77770
         Item               Value     Threshold  Converged?
 Maximum Force            0.000281     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.099825     0.001800     NO 
 RMS     Displacement     0.014720     0.001200     NO 
 Predicted change in Energy=-5.476400D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.338748   -3.149590    1.606333
      3          6           0       -2.080792   -2.744075    0.890579
      4          6           0       -1.830649   -1.784861   -0.078472
      5          7           0       -0.824180   -3.298214    1.171045
      6          6           0        0.122815   -2.685116    0.399122
      7          7           0       -0.451137   -1.744158   -0.380118
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.672740    3.886399    1.317013
     10          6           0       -1.677622    3.341244    0.329846
     11          6           0       -1.357667    2.044142   -0.037120
     12          7           0       -0.799883    4.143977   -0.411555
     13          6           0        0.000987    3.347105   -1.181921
     14          7           0       -0.306485    2.048413   -0.982333
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.880027    0.004732    1.064631
     17          6           0        4.876513   -0.112896   -0.051711
     18          6           0        3.496095    0.005542   -0.079234
     19          7           0        5.232882   -0.389535   -1.379870
     20          6           0        4.105609   -0.430914   -2.152350
     21          7           0        3.014819   -0.193623   -1.395004
     22          1           0       -4.324805   -2.956019    3.544650
     23          1           0       -3.322646   -1.554529    3.123671
     24          1           0       -2.564606   -3.063843    3.675778
     25          1           0       -4.195302   -2.745104    1.056015
     26          1           0       -3.446344   -4.242746    1.586819
     27          1           0       -2.551348   -1.153299   -0.575553
     28          1           0       -0.650846   -4.043958    1.836444
     29          1           0        1.171552   -2.938143    0.425325
     30          1           0       -1.606175    3.312066    3.153392
     31          1           0       -2.816973    4.589411    3.379000
     32          1           0       -1.262398    4.972550    2.624338
     33          1           0       -3.472546    3.148351    1.445268
     34          1           0       -3.148087    4.788695    0.908832
     35          1           0       -1.802908    1.131433    0.326888
     36          1           0       -0.771024    5.157683   -0.383703
     37          1           0        0.762851    3.729850   -1.843239
     38          1           0        4.668939    1.224297    2.432191
     39          1           0        4.546131   -0.530878    2.725234
     40          1           0        5.998860    0.354819    3.207410
     41          1           0        6.470437   -0.921297    1.121397
     42          1           0        6.590128    0.811231    0.831156
     43          1           0        2.842109    0.230270    0.749116
     44          1           0        6.180477   -0.534401   -1.712502
     45          1           0        4.117407   -0.627470   -3.213284
     46          8           0       -0.027070   -0.425781   -4.058734
     47          1           0       -0.162764   -1.306435   -4.464737
     48          1           0       -0.274371    0.261526   -4.710505
     49         20           0        0.616750   -0.060768   -1.782268
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553397   0.000000
     3  C    2.546268   1.503063   0.000000
     4  C    3.620554   2.641101   1.386262   0.000000
     5  N    3.256475   2.556289   1.401715   2.205563   0.000000
     6  C    4.411959   3.695336   2.258515   2.203311   1.366950
     7  N    4.622082   3.776178   2.295709   1.412692   2.227186
     8  C    6.995964   7.550448   7.184352   6.609798   7.757720
     9  C    6.804353   7.073359   6.670490   5.900821   7.420051
    10  C    6.806252   6.820534   6.124384   5.144618   6.746732
    11  C    5.984517   5.796591   4.930573   3.858326   5.503184
    12  N    8.060574   7.982094   7.126117   6.026985   7.608641
    13  C    8.095088   7.818903   6.762510   5.559637   7.097720
    14  N    6.928080   6.550957   5.442785   4.223035   5.787181
    15  C    9.117364   9.263424   8.057696   7.770842   7.142178
    16  C    9.844203   9.758534   8.423828   7.997740   7.474434
    17  C    9.189571   8.914097   7.497674   6.912468   6.643741
    18  C    8.020895   7.714342   6.293060   5.619586   5.580572
    19  N    9.960351   9.487263   8.011781   7.316697   7.187182
    20  C    9.399316   8.771393   7.271980   6.432208   6.600696
    21  N    8.182931   7.623226   6.139540   5.267244   5.564262
    22  H    1.095141   2.183312   3.482040   4.551861   4.243286
    23  H    1.096336   2.201544   2.818496   3.540173   3.618773
    24  H    1.097497   2.211165   2.844936   4.033470   3.059036
    25  H    2.178767   1.095511   2.120972   2.792975   3.418132
    26  H    2.182657   1.098612   2.143711   3.380068   2.817933
    27  H    4.032464   3.060360   2.213941   1.079522   3.261039
    28  H    3.309953   2.842123   2.151535   3.187845   1.014364
    29  H    5.278661   4.667150   3.291180   3.255316   2.160716
    30  H    6.220197   6.866454   6.482471   6.039370   6.945288
    31  H    7.266022   7.956553   7.779088   7.318353   8.429764
    32  H    7.923387   8.444923   7.951226   7.300048   8.408903
    33  H    6.022070   6.301421   6.079913   5.417951   6.974758
    34  H    7.749676   7.971149   7.608027   6.776580   8.418277
    35  H    4.933767   4.724716   3.926134   2.944462   4.614356
    36  H    8.929014   8.919879   8.110307   7.029573   8.597806
    37  H    9.059446   8.720628   7.581014   6.344501   7.810139
    38  H    8.958946   9.161658   7.980189   7.589671   7.226199
    39  H    8.215575   8.383371   7.223595   7.077893   6.238101
    40  H    9.852745  10.101250   8.958328   8.756510   8.002832
    41  H   10.193898  10.070777   8.746389   8.431693   7.672264
    42  H   10.793181  10.717816   9.371691   8.858702   8.483810
    43  H    7.243312   7.096568   5.753408   5.155611   5.105870
    44  H   10.903165  10.414870   8.939086   8.271146   8.063419
    45  H    9.995508   9.229520   7.729126   6.822461   7.125623
    46  O    8.192144   7.104880   5.838490   4.576296   6.019704
    47  H    8.308917   7.095208   5.867287   4.716997   6.013875
    48  H    8.874919   7.805675   6.608248   5.297682   6.896859
    49  Ca   6.804639   6.055526   4.649837   3.444587   4.612959
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349830   0.000000
     8  C    7.584307   6.889699   0.000000
     9  C    7.200172   6.286409   1.552730   0.000000
    10  C    6.289944   5.279169   2.551156   1.503980   0.000000
    11  C    4.974738   3.910326   3.557147   2.637614   1.385464
    12  N    6.938666   5.898537   3.353015   2.561619   1.401599
    13  C    6.237166   5.173806   4.472838   3.699233   2.259026
    14  N    4.949648   3.842808   4.610408   3.776818   2.296354
    15  C    6.243738   6.652764   8.270198   8.755522   7.840620
    16  C    6.389340   6.725292   9.119717   9.395790   8.293990
    17  C    5.423764   5.581463   8.612217   8.652110   7.418447
    18  C    4.341369   4.328120   7.490436   7.420585   6.169408
    19  N    5.877695   5.928119   9.527527   9.383798   8.037220
    20  C    5.239665   5.062544   9.105886   8.753382   7.337318
    21  N    4.217833   3.930268   7.859016   7.506660   6.122858
    22  H    5.454270   5.646035   7.565365   7.383114   7.549707
    23  H    4.535703   4.534099   5.917817   5.769756   5.871981
    24  H    4.254661   4.760106   7.355668   7.340390   7.280601
    25  H    4.368208   4.133175   7.461639   6.809048   6.626437
    26  H    4.071330   4.368415   8.638521   8.170328   7.888300
    27  H    3.232276   2.190478   6.303732   5.384709   4.667340
    28  H    2.123887   3.200329   8.413988   8.200514   7.606925
    29  H    1.079147   2.169668   8.161075   7.883404   6.896202
    30  H    6.822141   6.275763   1.096304   2.199933   2.824601
    31  H    8.392900   7.735776   1.095325   2.183304   3.486170
    32  H    8.093841   7.402639   1.097133   2.208594   2.845745
    33  H    6.931839   6.033041   2.175968   1.095835   2.122058
    34  H    8.174133   7.184225   2.182186   1.098500   2.143037
    35  H    4.275474   3.255174   3.893807   3.053980   2.213362
    36  H    7.932293   6.909251   3.469841   2.850461   2.151865
    37  H    6.825660   5.794761   5.363344   4.670652   3.290778
    38  H    6.331202   6.552555   7.353046   7.888641   7.012856
    39  H    5.442175   6.007325   8.118966   8.579483   7.711441
    40  H    7.187183   7.673234   8.934574   9.552084   8.725106
    41  H    6.627597   7.130206  10.066654  10.331984   9.229662
    42  H    7.364593   7.587925   9.466697   9.772075   8.660714
    43  H    4.002067   4.002375   6.597551   6.641036   5.502901
    44  H    6.766077   6.871468  10.471149  10.348956   8.996751
    45  H    5.765427   5.490485   9.815695   9.327631   7.866817
    46  O    4.999954   3.930670   8.440447   7.381946   6.014518
    47  H    5.063541   4.118116   9.235961   8.166648   6.847170
    48  H    5.911747   4.775591   8.581482   7.431208   6.071154
    49  Ca   3.448136   2.437254   6.738896   6.000535   4.615068
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204685   0.000000
    13  C    2.203230   1.367428   0.000000
    14  N    1.413658   2.227245   1.349436   0.000000
    15  C    7.251175   7.704371   7.057057   6.739799   0.000000
    16  C    7.599820   7.995853   7.126119   6.829321   1.543306
    17  C    6.596820   7.104360   6.084385   5.692169   2.542184
    18  C    5.264662   5.974320   4.959611   4.410048   3.064866
    19  N    7.152699   7.608194   6.432293   6.065164   3.873585
    20  C    6.359834   6.929924   5.662428   5.194475   4.775933
    21  N    5.096084   5.859513   4.654604   4.028409   4.448409
    22  H    6.828952   8.859265   8.987899   7.853968  10.145331
    23  H    5.177082   7.164854   7.321931   6.240007   8.770768
    24  H    6.429138   8.471907   8.442734   7.275456   8.568482
    25  H    5.673093   7.819339   7.728661   6.500427   9.991144
    26  H    6.820902   9.018558   8.783841   7.485849   9.817877
    27  H    3.455200   5.581725   5.209197   3.931391   8.462580
    28  H    6.408962   8.492231   8.010195   6.721686   7.320896
    29  H    5.606600   7.398874   6.592254   5.388119   5.553146
    30  H    3.442202   3.748470   4.623758   4.515555   7.509841
    31  H    4.503093   4.316871   5.503292   5.637415   9.174062
    32  H    3.958284   3.180739   4.327334   4.740509   8.010391
    33  H    2.808820   3.403262   4.359708   4.138485   9.213300
    34  H    3.410719   2.770045   4.045503   4.377254   9.633153
    35  H    1.078785   3.259874   3.231059   2.189564   7.388183
    36  H    3.187226   1.014499   2.123993   3.200269   8.228906
    37  H    3.255807   2.159481   1.079015   2.170685   7.080724
    38  H    6.564268   6.820515   6.273587   6.090401   1.097031
    39  H    7.008292   7.763606   7.138834   6.629229   1.097152
    40  H    8.215794   8.583561   8.012146   7.757550   1.094524
    41  H    8.450751   8.992468   8.085686   7.692303   2.171664
    42  H    8.089587   8.201450   7.341657   7.237585   2.171605
    43  H    4.641812   5.470682   4.638485   4.027059   2.920935
    44  H    8.141217   8.503241   7.316674   7.020310   4.333393
    45  H    6.870368   7.402441   6.071952   5.631013   5.827651
    46  O    4.903507   5.897613   4.744630   3.957770   8.382899
    47  H    5.679608   6.822111   5.697292   4.837643   8.897934
    48  H    5.117790   5.816404   4.695480   4.134400   9.018078
    49  Ca   3.372611   4.643876   3.514709   2.437396   6.257443
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505688   0.000000
    18  C    2.644156   1.385764   0.000000
    19  N    2.559263   1.402688   2.205486   0.000000
    20  C    3.699637   2.260113   2.204498   1.367181   0.000000
    21  N    3.781344   2.297142   1.415112   2.226750   1.348964
    22  H   10.911238  10.280147   9.114266  11.053828  10.483503
    23  H    9.558249   8.909971   7.693351   9.738386   9.180299
    24  H    9.356605   8.830205   7.762302   9.670177   9.240733
    25  H   10.443846   9.510699   8.246965  10.018628   9.195336
    26  H   10.261332   9.434532   8.307896   9.948741   9.248970
    27  H    8.667140   7.518642   6.177444   7.862856   6.879187
    28  H    7.722686   7.040602   6.104538   7.636605   7.182508
    29  H    5.589182   4.683623   3.784622   5.123333   4.641045
    30  H    8.446573   8.001768   6.885937   9.001390   8.647848
    31  H   10.100168   9.647342   8.533819  10.594192  10.184382
    32  H    8.838899   8.408879   7.390787   9.326002   8.990533
    33  H    9.874100   9.087545   7.795083   9.812366   9.120440
    34  H   10.218484   9.452113   8.246210  10.113993   9.446230
    35  H    7.800077   6.804877   5.432494   7.397885   6.595310
    36  H    8.537392   7.732005   6.696683   8.234736   7.625096
    37  H    6.965465   5.907494   4.944978   6.096329   5.346171
    38  H    2.196427   2.828594   3.027901   4.177833   4.906636
    39  H    2.196305   2.827594   3.042263   4.164551   4.898457
    40  H    2.174439   3.478547   4.145824   4.709981   5.738363
    41  H    1.099698   2.137822   3.338750   2.840888   4.068206
    42  H    1.099634   2.137742   3.324303   2.858774   4.076404
    43  H    3.062574   2.213117   1.079057   3.260756   3.232971
    44  H    2.844891   2.153187   3.188261   1.014676   2.123500
    45  H    4.669804   3.291895   3.257146   2.159238   1.079053
    46  O    7.831220   6.340288   5.332461   5.902942   4.551193
    47  H    8.295082   6.803944   5.860134   6.282525   4.932817
    48  H    8.443622   6.955298   5.977509   6.468915   5.119361
    49  Ca   5.984246   4.598166   3.345945   4.645287   3.527904
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.268284   0.000000
    23  H    7.901516   1.773617   0.000000
    24  H    8.067278   1.768367   1.776929   0.000000
    25  H    8.031400   2.500913   2.540511   3.102245   0.000000
    26  H    8.187386   2.502092   3.098988   2.555587   1.756595
    27  H    5.707425   4.834358   3.800019   4.660919   2.810416
    28  H    6.221289   4.195182   3.872044   2.829532   3.854771
    29  H    3.774072   6.319845   5.421556   4.953798   5.407231
    30  H    7.370979   6.843458   5.160514   6.468670   6.913166
    31  H    8.926271   7.696396   6.169999   7.663162   7.816083
    32  H    7.819145   8.549124   6.862705   8.208830   8.403793
    33  H    7.830826   6.511304   4.995657   6.662649   5.950353
    34  H    8.253033   8.265155   6.721047   8.346184   7.607656
    35  H    5.284995   5.781109   4.164852   5.421770   4.613319
    36  H    6.632632   9.689865   7.991636   9.342902   8.732268
    37  H    4.545977   9.980703   8.323830   9.364069   8.655286
    38  H    4.403865   9.979981   8.489137   8.500519   9.809422
    39  H    4.408517   9.232890   7.945079   7.608024   9.170700
    40  H    5.512486  10.846817   9.515414   9.232527  10.870095
    41  H    4.336251  11.249422  10.015716   9.630543  10.820745
    42  H    4.329937  11.861323  10.445838  10.340078  11.358854
    43  H    2.192433   8.326591   6.843116   6.974891   7.646711
    44  H    3.199739  11.994283  10.711610  10.578663  10.963972
    45  H    2.170269  11.061770   9.816865   9.901736   9.581879
    46  O    4.049993   9.093079   7.982596   8.556935   6.993859
    47  H    4.556166   9.175729   8.223767   8.667486   6.986403
    48  H    4.692385   9.741981   8.600253   9.307685   7.593831
    49  Ca   2.432767   7.821605   6.466715   6.994980   6.198173
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.875765   0.000000
    28  H    2.813652   4.217291   0.000000
    29  H    4.937207   4.248224   2.556407   0.000000
    30  H    7.931933   5.893883   7.533796   7.363642   0.000000
    31  H    9.034103   6.977661   9.033639   9.016462   1.774413
    32  H    9.527211   7.030414   9.071504   8.563810   1.776313
    33  H    7.392499   4.841127   7.735911   7.723557   2.535317
    34  H    9.061763   6.153599   9.225639   8.865499   3.097737
    35  H    5.759350   2.567988   5.512774   5.041681   3.575330
    36  H    9.970375   6.560096   9.466451   8.364839   4.076128
    37  H    9.645979   6.036232   8.716117   7.055179   5.545552
    38  H    9.821457   8.175086   7.510628   5.795268   6.652515
    39  H    8.885585   7.852186   6.335633   4.740495   7.266526
    40  H   10.629007   9.470548   8.089955   6.471978   8.159950
    41  H   10.468581   9.182923   7.808647   5.712300   9.342485
    42  H   11.262525   9.455411   8.775828   6.601778   8.878420
    43  H    7.762362   5.723495   5.626015   3.596449   5.921591
    44  H   10.831114   8.827257   8.460436   5.952950   9.955108
    45  H    9.660307   7.190718   7.740050   5.220800   9.424112
    46  O    7.624495   4.362776   6.945028   5.277825   8.275254
    47  H    7.484995   4.566677   6.887462   5.324995   9.024958
    48  H    8.366969   4.927899   7.844837   6.221361   8.539343
    49  Ca   6.734123   3.561830   5.528804   3.668863   6.377942
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.770032   0.000000
    33  H    2.499150   3.098817   0.000000
    34  H    2.500216   2.555892   1.756065   0.000000
    35  H    4.722428   4.508282   2.847179   3.940016   0.000000
    36  H    4.320507   3.053528   3.831550   2.730793   4.216683
    37  H    6.389504   5.060156   5.393608   4.898008   4.247863
    38  H    8.261919   7.019051   8.423763   8.725333   6.806300
    39  H    8.992222   8.002307   8.914832   9.528807   6.987534
    40  H    9.781621   8.624922  10.030778  10.421581   8.352731
    41  H   11.032708   9.838343  10.748481  11.187725   8.561143
    42  H   10.452736   9.066104  10.348753  10.519462   8.414265
    43  H    7.612070   6.546194   6.991045   7.529090   4.750427
    44  H   11.538239  10.224045  10.803474  11.055716   8.406459
    45  H   10.897691   9.714955   9.672969   9.955605   7.118756
    46  O    9.394445   8.679370   7.412136   7.849090   4.981184
    47  H   10.165138   9.533616   8.107277   8.656674   5.620760
    48  H    9.520268   8.773248   7.513696   7.767268   5.335587
    49  Ca   7.749407   6.948645   6.118642   6.703231   3.424124
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553767   0.000000
    38  H    7.279697   6.309882   0.000000
    39  H    8.384352   7.303284   1.783702   0.000000
    40  H    9.044055   8.019705   1.767950   1.768438   0.000000
    41  H    9.573823   7.937176   3.093081   2.535286   2.490444
    42  H    8.634471   7.044706   2.534739   3.093010   2.490882
    43  H    6.214291   4.826042   2.675469   2.718102   4.002973
    44  H    9.082340   6.895767   4.749342   4.729123   5.002923
    45  H    8.085251   5.667125   5.966960   5.954757   6.762402
    46  O    6.725652   4.775109   8.179692   8.182141   9.471959
    47  H    7.668745   5.752668   8.793041   8.629651   9.979340
    48  H    6.552880   4.618043   8.739642   8.896930  10.102253
    49  Ca   5.578005   3.793923   5.986091   5.998218   7.350966
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760743   0.000000
    43  H    3.824847   3.793664   0.000000
    44  H    2.874847   2.906671   4.217699   0.000000
    45  H    4.940905   4.953959   4.250025   2.552894   0.000000
    46  O    8.324475   8.320368   5.637199   6.637036   4.234637
    47  H    8.680586   8.839262   6.210877   6.957553   4.510764
    48  H    8.994586   8.839318   6.286564   7.161466   4.724373
    49  Ca   6.590707   6.578116   3.383021   5.584287   3.824076
                   46         47         48         49
    46  O    0.000000
    47  H    0.979185   0.000000
    48  H    0.978956   1.591025   0.000000
    49  Ca   2.393749   3.058589   3.077750   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.357669   -3.173262   -1.892014
      2          6           0        3.945501   -3.544030   -0.440915
      3          6           0        2.576940   -3.040347   -0.076851
      4          6           0        2.155422   -1.993725    0.728523
      5          7           0        1.394612   -3.578583   -0.603356
      6          6           0        0.325220   -2.872696   -0.127251
      7          7           0        0.747384   -1.885514    0.690851
      8          6           0        3.311182    3.727188   -2.373864
      9          6           0        3.580760    3.507442   -0.860586
     10          6           0        2.356833    3.080043   -0.098162
     11          6           0        1.896003    1.829819    0.281424
     12          7           0        1.371243    3.970037    0.350171
     13          6           0        0.374065    3.267356    0.968019
     14          7           0        0.654727    1.947588    0.947602
     15          6           0       -4.008210    0.056913   -3.536509
     16          6           0       -4.976520   -0.078365   -2.342412
     17          6           0       -4.268517   -0.129062   -1.014535
     18          6           0       -2.928549   -0.050325   -0.670112
     19          7           0       -4.938437   -0.278791    0.208707
     20          6           0       -4.026175   -0.287065    1.226986
     21          7           0       -2.778299   -0.149214    0.733523
     22          1           0        5.365243   -3.548824   -2.099578
     23          1           0        4.363393   -2.086593   -2.037172
     24          1           0        3.681192   -3.614521   -2.635094
     25          1           0        4.668894   -3.119398    0.263737
     26          1           0        3.991119   -4.634134   -0.312303
     27          1           0        2.770600   -1.343491    1.331946
     28          1           0        1.344602   -4.373582   -1.231376
     29          1           0       -0.699650   -3.095331   -0.381480
     30          1           0        2.945269    2.808641   -2.847427
     31          1           0        4.237200    4.024594   -2.877628
     32          1           0        2.570400    4.518301   -2.544398
     33          1           0        4.350721    2.737302   -0.738529
     34          1           0        3.991886    4.426962   -0.422225
     35          1           0        2.368018    0.876021    0.104648
     36          1           0        1.400085    4.977931    0.238252
     37          1           0       -0.501168    3.728706    1.398595
     38          1           0       -3.420545    0.981158   -3.474067
     39          1           0       -3.320067   -0.795699   -3.593551
     40          1           0       -4.574210    0.088279   -4.472801
     41          1           0       -5.582615   -0.987623   -2.465847
     42          1           0       -5.680537    0.766346   -2.346594
     43          1           0       -2.088895    0.082026   -1.334813
     44          1           0       -5.943500   -0.365697    0.317625
     45          1           0       -4.295114   -0.390568    2.266849
     46          8           0       -0.457839   -0.241373    4.051566
     47          1           0       -0.464618   -1.087249    4.544771
     48          1           0       -0.335721    0.492027    4.688406
     49         20           0       -0.533382   -0.055628    1.666230
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809598      0.1333423      0.1079711
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.6605456883 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12409 LenP2D=   47853.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002890    0.000148    0.000997 Ang=  -0.35 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11940676     A.U. after    9 cycles
            NFock=  9  Conv=0.75D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12409 LenP2D=   47853.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000018339    0.000027813   -0.000008812
      3        6           0.000039374   -0.000074948    0.000022367
      4        6          -0.000000221    0.000079260    0.000030463
      5        7          -0.000081178    0.000004642   -0.000025043
      6        6           0.000038064    0.000092763    0.000014432
      7        7           0.000086439   -0.000253684   -0.000035260
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000025311   -0.000025660   -0.000003691
     10        6           0.000019656    0.000115695   -0.000061462
     11        6           0.000057524   -0.000089093    0.000041351
     12        7          -0.000062586   -0.000063345    0.000098840
     13        6           0.000081785   -0.000054924    0.000042902
     14        7          -0.000152809    0.000213411   -0.000142266
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000041152   -0.000004667    0.000017543
     17        6           0.000104549   -0.000087938   -0.000081714
     18        6          -0.000028492    0.000166767   -0.000067848
     19        7           0.000008353    0.000010841    0.000081468
     20        6          -0.000090339   -0.000022216   -0.000051063
     21        7           0.000128202   -0.000183830    0.000250455
     22        1          -0.000005847   -0.000001044   -0.000005927
     23        1          -0.000000469   -0.000002633    0.000000677
     24        1          -0.000000945   -0.000000258   -0.000009151
     25        1           0.000001002   -0.000016107   -0.000008072
     26        1           0.000010589   -0.000000904    0.000020154
     27        1          -0.000001256   -0.000016621   -0.000015037
     28        1           0.000006197   -0.000004595   -0.000008826
     29        1          -0.000005060   -0.000008707   -0.000007919
     30        1          -0.000001599   -0.000001440    0.000003252
     31        1           0.000000652   -0.000000984   -0.000005442
     32        1          -0.000000557    0.000005842   -0.000006749
     33        1           0.000003383    0.000002119   -0.000000505
     34        1           0.000004206    0.000004501    0.000012648
     35        1          -0.000017170    0.000006626    0.000001650
     36        1           0.000007734   -0.000005477   -0.000012238
     37        1          -0.000028474    0.000006161   -0.000029135
     38        1          -0.000001780    0.000010727    0.000005649
     39        1          -0.000000384    0.000006858   -0.000004271
     40        1           0.000002614    0.000008764   -0.000006152
     41        1           0.000021742    0.000011015   -0.000019070
     42        1          -0.000005935    0.000021631    0.000011080
     43        1           0.000000036   -0.000027068   -0.000001425
     44        1           0.000001898    0.000006421   -0.000002855
     45        1           0.000008862   -0.000021828    0.000008103
     46        8          -0.000462057   -0.000197733    0.000324550
     47        1           0.000118723    0.000084750   -0.000163969
     48        1           0.000259967    0.000024011    0.000069293
     49       20           0.000005927    0.000276715   -0.000306997
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000462057 RMS     0.000086745

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000256023 RMS     0.000042506
 Search for a local minimum.
 Step number  43 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   37   38   39   40   41
                                                     42   43
 DE= -8.27D-06 DEPred=-5.48D-06 R= 1.51D+00
 TightC=F SS=  1.41D+00  RLast= 1.07D-01 DXNew= 3.6199D+00 3.2023D-01
 Trust test= 1.51D+00 RLast= 1.07D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00022   0.00096   0.00125   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00279   0.00416   0.00516   0.00922
     Eigenvalues ---    0.01261   0.01422   0.01508   0.01671   0.01733
     Eigenvalues ---    0.01850   0.01876   0.01892   0.01928   0.02006
     Eigenvalues ---    0.02087   0.02254   0.02279   0.02371   0.02797
     Eigenvalues ---    0.02919   0.03330   0.03651   0.03786   0.04006
     Eigenvalues ---    0.04061   0.04127   0.04191   0.04518   0.04751
     Eigenvalues ---    0.05311   0.05327   0.05332   0.05342   0.05352
     Eigenvalues ---    0.05390   0.05506   0.05546   0.05550   0.05591
     Eigenvalues ---    0.08309   0.08924   0.09365   0.09472   0.09480
     Eigenvalues ---    0.09699   0.10529   0.11543   0.11755   0.12847
     Eigenvalues ---    0.12903   0.12977   0.13299   0.15227   0.15625
     Eigenvalues ---    0.15979   0.15994   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16005   0.16007
     Eigenvalues ---    0.16009   0.16015   0.16019   0.16037   0.16061
     Eigenvalues ---    0.16118   0.16281   0.16384   0.19305   0.20473
     Eigenvalues ---    0.21116   0.22074   0.22771   0.23224   0.23375
     Eigenvalues ---    0.23441   0.23879   0.24067   0.24508   0.24699
     Eigenvalues ---    0.25088   0.27405   0.27451   0.28053   0.31927
     Eigenvalues ---    0.32013   0.32420   0.33713   0.33719   0.33779
     Eigenvalues ---    0.33794   0.33874   0.33908   0.34022   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34211   0.34238
     Eigenvalues ---    0.34319   0.34546   0.35724   0.36135   0.36241
     Eigenvalues ---    0.36324   0.36360   0.36409   0.39162   0.39314
     Eigenvalues ---    0.40346   0.42638   0.42796   0.43029   0.45352
     Eigenvalues ---    0.45435   0.45533   0.45579   0.45649   0.46735
     Eigenvalues ---    0.49081   0.49467   0.49722   0.52535   0.52987
     Eigenvalues ---    0.54337   0.54796   0.566741000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-1.67573464D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.17953   -1.07601   -0.70800    0.83509   -0.23061
 Iteration  1 RMS(Cart)=  0.01707683 RMS(Int)=  0.00017833
 Iteration  2 RMS(Cart)=  0.00020108 RMS(Int)=  0.00000882
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000882
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00002   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251  -0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00003   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00001   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00003   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93549   0.00001   0.00016   0.00000   0.00016   2.93566
    R2        2.06952   0.00000  -0.00001   0.00002  -0.00001   2.06951
    R3        2.07177   0.00000   0.00002  -0.00002   0.00001   2.07178
    R4        2.07397  -0.00001  -0.00001   0.00000  -0.00001   2.07396
    R5        2.84038   0.00001  -0.00012   0.00006  -0.00005   2.84032
    R6        2.07022   0.00000  -0.00001  -0.00001  -0.00002   2.07020
    R7        2.07608   0.00000  -0.00004   0.00000  -0.00004   2.07604
    R8        2.61966   0.00001   0.00008  -0.00006   0.00002   2.61968
    R9        2.64886  -0.00004  -0.00018   0.00002  -0.00016   2.64870
   R10        2.66960   0.00000  -0.00006  -0.00004  -0.00010   2.66951
   R11        2.04000   0.00000   0.00001  -0.00001   0.00000   2.04000
   R12        2.58316   0.00005   0.00000   0.00006   0.00007   2.58323
   R13        1.91687   0.00000   0.00003  -0.00003   0.00001   1.91688
   R14        2.55081  -0.00005   0.00019  -0.00009   0.00011   2.55092
   R15        2.03929   0.00000   0.00001   0.00000   0.00001   2.03930
   R16        4.60574   0.00007  -0.00304   0.00059  -0.00245   4.60330
   R17        2.93423   0.00002  -0.00018   0.00001  -0.00016   2.93407
   R18        2.07171   0.00000   0.00002  -0.00002   0.00000   2.07171
   R19        2.06987   0.00000  -0.00001   0.00001   0.00000   2.06987
   R20        2.07328   0.00000   0.00004   0.00002   0.00005   2.07333
   R21        2.84211   0.00000  -0.00005   0.00005  -0.00001   2.84210
   R22        2.07083   0.00000   0.00001  -0.00001   0.00000   2.07083
   R23        2.07587   0.00000   0.00003   0.00000   0.00003   2.07590
   R24        2.61815   0.00002   0.00008  -0.00011  -0.00004   2.61811
   R25        2.64864  -0.00007  -0.00033   0.00003  -0.00029   2.64834
   R26        2.67143  -0.00001  -0.00002   0.00003   0.00001   2.67143
   R27        2.03861   0.00000   0.00003   0.00001   0.00004   2.03865
   R28        2.58406   0.00004   0.00012   0.00006   0.00017   2.58424
   R29        1.91713  -0.00001   0.00003  -0.00004  -0.00001   1.91712
   R30        2.55006  -0.00005   0.00014  -0.00014   0.00000   2.55007
   R31        2.03904   0.00000   0.00000   0.00001   0.00001   2.03905
   R32        4.60601   0.00011  -0.00210   0.00071  -0.00140   4.60461
   R33        2.91643   0.00000   0.00017  -0.00009   0.00009   2.91651
   R34        2.07309   0.00001   0.00003   0.00003   0.00005   2.07313
   R35        2.07332  -0.00001  -0.00003  -0.00002  -0.00005   2.07327
   R36        2.06835   0.00000  -0.00001   0.00000  -0.00001   2.06834
   R37        2.84534  -0.00002   0.00005  -0.00009  -0.00004   2.84530
   R38        2.07813   0.00000  -0.00007   0.00002  -0.00005   2.07807
   R39        2.07801   0.00001  -0.00002   0.00005   0.00002   2.07803
   R40        2.61871   0.00005  -0.00033   0.00018  -0.00016   2.61855
   R41        2.65070  -0.00007   0.00066  -0.00026   0.00040   2.65110
   R42        2.67417  -0.00006   0.00044  -0.00026   0.00017   2.67435
   R43        2.03912  -0.00001   0.00003  -0.00002   0.00001   2.03913
   R44        2.58360   0.00004  -0.00042   0.00013  -0.00028   2.58332
   R45        1.91746   0.00000  -0.00002   0.00001  -0.00001   1.91745
   R46        2.54917  -0.00001   0.00014  -0.00002   0.00012   2.54929
   R47        2.03911   0.00000   0.00004  -0.00003   0.00001   2.03912
   R48        4.59726   0.00013   0.00027   0.00028   0.00055   4.59781
   R49        1.85039  -0.00002   0.00004  -0.00005  -0.00001   1.85038
   R50        1.84996  -0.00009   0.00015  -0.00024  -0.00009   1.84987
   R51        4.52353  -0.00018   0.00403  -0.00112   0.00292   4.52645
    A1        1.91698  -0.00001   0.00003  -0.00002   0.00001   1.91700
    A2        1.94083   0.00000  -0.00010   0.00001  -0.00009   1.94074
    A3        1.95300  -0.00001  -0.00010  -0.00001  -0.00011   1.95289
    A4        1.88600   0.00000   0.00003  -0.00001   0.00002   1.88602
    A5        1.87642   0.00001   0.00009   0.00000   0.00010   1.87652
    A6        1.88819   0.00000   0.00006   0.00002   0.00008   1.88827
    A7        1.96912   0.00001  -0.00039  -0.00004  -0.00041   1.96871
    A8        1.91042   0.00000   0.00003  -0.00001   0.00002   1.91044
    A9        1.91259  -0.00001   0.00000  -0.00002  -0.00003   1.91256
   A10        1.89183   0.00000  -0.00001   0.00008   0.00006   1.89189
   A11        1.91980   0.00000   0.00029   0.00001   0.00029   1.92009
   A12        1.85656   0.00000   0.00012  -0.00002   0.00009   1.85665
   A13        2.30579  -0.00003  -0.00063   0.00006  -0.00057   2.30522
   A14        2.15119   0.00004   0.00046   0.00003   0.00050   2.15169
   A15        1.82518  -0.00001   0.00013  -0.00010   0.00003   1.82521
   A16        1.92347   0.00000  -0.00006   0.00002  -0.00004   1.92343
   A17        2.22211   0.00000   0.00014   0.00004   0.00018   2.22229
   A18        2.13738   0.00000  -0.00007  -0.00007  -0.00014   2.13724
   A19        1.90791   0.00002  -0.00006   0.00014   0.00008   1.90799
   A20        2.18350   0.00000   0.00008  -0.00007   0.00001   2.18352
   A21        2.19173  -0.00002  -0.00002  -0.00007  -0.00009   2.19163
   A22        1.92206  -0.00002   0.00003  -0.00018  -0.00015   1.92191
   A23        2.15842   0.00001   0.00000   0.00013   0.00012   2.15854
   A24        2.20270   0.00001  -0.00002   0.00005   0.00002   2.20273
   A25        1.84613   0.00001  -0.00005   0.00013   0.00008   1.84621
   A26        2.17804  -0.00005   0.00215   0.00064   0.00280   2.18083
   A27        2.24886   0.00004  -0.00258  -0.00099  -0.00357   2.24529
   A28        1.93945   0.00001   0.00017   0.00002   0.00018   1.93963
   A29        1.91759   0.00000   0.00000  -0.00002  -0.00003   1.91756
   A30        1.95062  -0.00001   0.00012  -0.00002   0.00010   1.95072
   A31        1.88705   0.00000  -0.00002   0.00002   0.00000   1.88705
   A32        1.88773   0.00000  -0.00011   0.00005  -0.00004   1.88768
   A33        1.87922   0.00000  -0.00017  -0.00005  -0.00022   1.87900
   A34        1.97468  -0.00004   0.00062  -0.00002   0.00057   1.97525
   A35        1.90710   0.00001   0.00015  -0.00004   0.00011   1.90721
   A36        1.91286   0.00000  -0.00012  -0.00006  -0.00017   1.91268
   A37        1.89190   0.00001  -0.00067   0.00004  -0.00062   1.89128
   A38        1.91788   0.00002   0.00004   0.00006   0.00010   1.91797
   A39        1.85550   0.00000  -0.00006   0.00003  -0.00003   1.85546
   A40        2.29964  -0.00004  -0.00120   0.00012  -0.00108   2.29857
   A41        2.15791   0.00004   0.00110   0.00002   0.00111   2.15902
   A42        1.82500  -0.00001   0.00018  -0.00017   0.00001   1.82501
   A43        1.92409  -0.00001  -0.00003   0.00004   0.00000   1.92409
   A44        2.22359  -0.00001   0.00015  -0.00002   0.00013   2.22372
   A45        2.13538   0.00002  -0.00011  -0.00001  -0.00011   2.13527
   A46        1.90818   0.00002  -0.00011   0.00023   0.00011   1.90830
   A47        2.18410   0.00000   0.00029  -0.00009   0.00020   2.18430
   A48        2.19088  -0.00003  -0.00016  -0.00014  -0.00031   2.19057
   A49        1.92204  -0.00003   0.00009  -0.00025  -0.00016   1.92188
   A50        2.15568   0.00001  -0.00026   0.00013  -0.00013   2.15555
   A51        2.20546   0.00002   0.00018   0.00012   0.00029   2.20576
   A52        1.84547   0.00002  -0.00012   0.00015   0.00003   1.84550
   A53        2.09264  -0.00011  -0.00014  -0.00082  -0.00094   2.09170
   A54        2.34333   0.00008   0.00037   0.00074   0.00110   2.34444
   A55        1.94541   0.00001  -0.00012   0.00008  -0.00004   1.94537
   A56        1.94511   0.00000  -0.00007   0.00005  -0.00002   1.94509
   A57        1.91764  -0.00001   0.00012  -0.00013  -0.00001   1.91762
   A58        1.89831   0.00000   0.00002  -0.00001   0.00001   1.89832
   A59        1.87713   0.00000  -0.00016  -0.00008  -0.00024   1.87689
   A60        1.87773   0.00001   0.00021   0.00010   0.00030   1.87803
   A61        1.97173  -0.00001  -0.00005  -0.00003  -0.00009   1.97164
   A62        1.90862   0.00001   0.00008   0.00008   0.00017   1.90878
   A63        1.90860  -0.00001  -0.00022   0.00003  -0.00019   1.90841
   A64        1.90743   0.00000  -0.00002  -0.00001  -0.00003   1.90740
   A65        1.90738   0.00000  -0.00002   0.00001  -0.00001   1.90737
   A66        1.85653   0.00000   0.00024  -0.00008   0.00017   1.85670
   A67        2.30765  -0.00005   0.00082  -0.00032   0.00048   2.30813
   A68        2.15089   0.00005  -0.00073   0.00021  -0.00051   2.15038
   A69        1.82465   0.00001  -0.00009   0.00011   0.00002   1.82467
   A70        1.92327   0.00000   0.00007  -0.00006   0.00001   1.92329
   A71        2.22218   0.00000   0.00024   0.00002   0.00026   2.22244
   A72        2.13762   0.00000  -0.00030   0.00004  -0.00026   2.13736
   A73        1.90867  -0.00001   0.00002  -0.00012  -0.00010   1.90858
   A74        2.18441   0.00000  -0.00050   0.00016  -0.00033   2.18408
   A75        2.19010   0.00000   0.00047  -0.00004   0.00043   2.19053
   A76        1.92216   0.00000   0.00012   0.00004   0.00016   1.92232
   A77        2.15559  -0.00001   0.00037  -0.00016   0.00021   2.15580
   A78        2.20543   0.00001  -0.00049   0.00011  -0.00037   2.20506
   A79        1.84602   0.00001  -0.00012   0.00003  -0.00009   1.84593
   A80        2.06641   0.00009   0.00146   0.00067   0.00211   2.06852
   A81        2.37074  -0.00010  -0.00135  -0.00070  -0.00202   2.36871
   A82        1.89692  -0.00003   0.00015   0.00001   0.00016   1.89708
   A83        2.17576   0.00026  -0.00049  -0.00034  -0.00083   2.17493
   A84        2.20688  -0.00022   0.00049   0.00055   0.00104   2.20792
   A85        1.81616   0.00011   0.00006  -0.00091  -0.00081   1.81536
   A86        1.87822  -0.00016  -0.00223  -0.00103  -0.00327   1.87495
   A87        1.90069  -0.00004  -0.00382  -0.00080  -0.00467   1.89603
   A88        1.94807   0.00005   0.00130   0.00190   0.00315   1.95123
   A89        1.92004  -0.00007   0.00592   0.00206   0.00800   1.92804
   A90        1.99126   0.00011  -0.00148  -0.00135  -0.00287   1.98839
    D1        3.12601   0.00000   0.00001  -0.00012  -0.00011   3.12590
    D2        1.01797   0.00000   0.00027  -0.00020   0.00007   1.01804
    D3       -1.01179   0.00000   0.00011  -0.00015  -0.00004  -1.01183
    D4        1.03920   0.00000   0.00003  -0.00011  -0.00009   1.03912
    D5       -1.06884   0.00000   0.00029  -0.00019   0.00009  -1.06874
    D6       -3.09859   0.00000   0.00013  -0.00014  -0.00001  -3.09861
    D7       -1.07459   0.00000   0.00009  -0.00014  -0.00005  -1.07463
    D8        3.10056   0.00000   0.00035  -0.00022   0.00013   3.10069
    D9        1.07080   0.00000   0.00019  -0.00017   0.00002   1.07082
   D10       -1.84187   0.00002   0.00374   0.00124   0.00498  -1.83689
   D11        1.24306   0.00002   0.00286   0.00087   0.00373   1.24679
   D12        0.27675   0.00002   0.00352   0.00126   0.00478   0.28153
   D13       -2.92151   0.00002   0.00264   0.00089   0.00353  -2.91798
   D14        2.29996   0.00002   0.00380   0.00129   0.00508   2.30504
   D15       -0.89830   0.00002   0.00293   0.00091   0.00384  -0.89446
   D16        3.08595   0.00000  -0.00076  -0.00019  -0.00094   3.08501
   D17       -0.07857  -0.00001  -0.00027  -0.00040  -0.00066  -0.07924
   D18       -0.00669   0.00000  -0.00002   0.00013   0.00012  -0.00656
   D19        3.11198  -0.00001   0.00048  -0.00008   0.00040   3.11237
   D20       -3.09573   0.00001   0.00056   0.00070   0.00125  -3.09448
   D21        0.05605   0.00000   0.00034   0.00052   0.00086   0.05691
   D22        0.00244   0.00000  -0.00014   0.00042   0.00028   0.00271
   D23       -3.12897   0.00000  -0.00036   0.00024  -0.00012  -3.12908
   D24        0.00849  -0.00001   0.00016  -0.00063  -0.00048   0.00801
   D25       -2.99176   0.00000   0.00366   0.00094   0.00458  -2.98717
   D26       -3.11149   0.00000  -0.00031  -0.00043  -0.00074  -3.11223
   D27        0.17145   0.00001   0.00319   0.00114   0.00432   0.17577
   D28        0.00287  -0.00001   0.00025  -0.00084  -0.00060   0.00227
   D29       -3.13517   0.00000   0.00040  -0.00029   0.00011  -3.13505
   D30        3.13421  -0.00001   0.00047  -0.00067  -0.00020   3.13401
   D31       -0.00382   0.00000   0.00062  -0.00011   0.00051  -0.00331
   D32       -0.00682   0.00001  -0.00024   0.00089   0.00065  -0.00618
   D33        2.98566  -0.00001  -0.00336  -0.00058  -0.00394   2.98172
   D34        3.13110   0.00000  -0.00040   0.00032  -0.00009   3.13101
   D35       -0.15960  -0.00002  -0.00352  -0.00116  -0.00468  -0.16428
   D36        0.80242  -0.00002  -0.00040  -0.00254  -0.00292   0.79949
   D37        2.87153   0.00002   0.00010  -0.00130  -0.00121   2.87032
   D38       -1.24480   0.00002  -0.00550  -0.00409  -0.00958  -1.25439
   D39       -2.16420   0.00000   0.00356  -0.00074   0.00283  -2.16137
   D40       -0.09509   0.00004   0.00405   0.00051   0.00454  -0.09055
   D41        2.07176   0.00004  -0.00154  -0.00229  -0.00383   2.06793
   D42       -1.04251   0.00000   0.00135  -0.00009   0.00126  -1.04125
   D43        1.06696   0.00000   0.00102  -0.00008   0.00093   1.06789
   D44        3.09369   0.00000   0.00096  -0.00010   0.00085   3.09454
   D45       -3.13013   0.00000   0.00128  -0.00011   0.00116  -3.12897
   D46       -1.02067   0.00000   0.00094  -0.00011   0.00084  -1.01983
   D47        1.00607   0.00000   0.00088  -0.00012   0.00076   1.00683
   D48        1.06808   0.00000   0.00142  -0.00003   0.00140   1.06948
   D49       -3.10564   0.00000   0.00108  -0.00002   0.00107  -3.10457
   D50       -1.07890   0.00000   0.00102  -0.00004   0.00099  -1.07791
   D51        1.68071  -0.00001   0.00612   0.00253   0.00865   1.68936
   D52       -1.41617   0.00001   0.00360   0.00334   0.00694  -1.40923
   D53       -0.43735  -0.00001   0.00600   0.00257   0.00857  -0.42878
   D54        2.74895   0.00001   0.00348   0.00338   0.00686   2.75581
   D55       -2.45827  -0.00002   0.00642   0.00248   0.00890  -2.44937
   D56        0.72803   0.00000   0.00391   0.00329   0.00720   0.73522
   D57       -3.10263   0.00002  -0.00181  -0.00025  -0.00205  -3.10468
   D58        0.02227   0.00001  -0.00128   0.00035  -0.00093   0.02134
   D59        0.00051   0.00001   0.00038  -0.00094  -0.00055  -0.00004
   D60        3.12541  -0.00001   0.00091  -0.00034   0.00056   3.12597
   D61        3.10764  -0.00002   0.00152  -0.00005   0.00146   3.10910
   D62       -0.04146  -0.00002   0.00410  -0.00078   0.00331  -0.03815
   D63        0.00049   0.00000  -0.00038   0.00057   0.00018   0.00067
   D64        3.13458   0.00000   0.00220  -0.00017   0.00203   3.13661
   D65       -0.00133  -0.00001  -0.00025   0.00098   0.00073  -0.00060
   D66        3.08560  -0.00004   0.00182   0.00215   0.00394   3.08953
   D67       -3.12722   0.00001  -0.00074   0.00041  -0.00032  -3.12754
   D68       -0.04030  -0.00003   0.00133   0.00158   0.00289  -0.03741
   D69       -0.00137   0.00000   0.00025   0.00003   0.00028  -0.00110
   D70       -3.14037   0.00000  -0.00086  -0.00008  -0.00094  -3.14131
   D71       -3.13542   0.00000  -0.00235   0.00076  -0.00159  -3.13701
   D72        0.00877   0.00000  -0.00346   0.00065  -0.00281   0.00596
   D73        0.00163   0.00000   0.00000  -0.00060  -0.00060   0.00102
   D74       -3.07377   0.00006  -0.00245  -0.00194  -0.00439  -3.07816
   D75        3.14053   0.00000   0.00115  -0.00049   0.00066   3.14119
   D76        0.06513   0.00006  -0.00130  -0.00182  -0.00313   0.06200
   D77       -0.13181   0.00002   0.00415   0.00421   0.00837  -0.12344
   D78       -2.15239   0.00012   0.00611   0.00504   0.01118  -2.14121
   D79        1.90194   0.00000   0.00247   0.00376   0.00622   1.90816
   D80        2.93627  -0.00004   0.00688   0.00573   0.01262   2.94889
   D81        0.91569   0.00007   0.00884   0.00656   0.01543   0.93112
   D82       -1.31316  -0.00006   0.00520   0.00528   0.01047  -1.30269
   D83       -1.06315   0.00000   0.00016  -0.00025  -0.00009  -1.06325
   D84        3.09162  -0.00001   0.00016  -0.00028  -0.00012   3.09151
   D85        1.06519   0.00000  -0.00006  -0.00025  -0.00031   1.06488
   D86        1.06133   0.00000   0.00005  -0.00018  -0.00012   1.06121
   D87       -1.06708   0.00000   0.00005  -0.00021  -0.00015  -1.06722
   D88       -3.09351   0.00000  -0.00017  -0.00017  -0.00034  -3.09385
   D89        3.14096   0.00001   0.00035  -0.00012   0.00023   3.14120
   D90        1.01256   0.00000   0.00035  -0.00014   0.00021   1.01276
   D91       -1.01388   0.00000   0.00013  -0.00011   0.00002  -1.01386
   D92        0.02647   0.00002   0.00896   0.00382   0.01278   0.03925
   D93       -3.11685   0.00000   0.00887   0.00364   0.01251  -3.10434
   D94        2.15555   0.00003   0.00902   0.00389   0.01291   2.16846
   D95       -0.98777   0.00002   0.00893   0.00371   0.01264  -0.97513
   D96       -2.10255   0.00003   0.00929   0.00380   0.01309  -2.08946
   D97        1.03731   0.00001   0.00920   0.00362   0.01282   1.05013
   D98        3.13992  -0.00001   0.00038  -0.00045  -0.00008   3.13984
   D99        0.01400  -0.00001  -0.00036  -0.00050  -0.00086   0.01314
   D100      -0.00018   0.00001   0.00045  -0.00029   0.00016  -0.00002
   D101      -3.12610   0.00000  -0.00028  -0.00034  -0.00062  -3.12673
   D102      -3.14019   0.00000  -0.00013   0.00018   0.00006  -3.14013
   D103      -0.00012   0.00000   0.00009   0.00012   0.00021   0.00010
   D104       0.00009  -0.00001  -0.00020   0.00004  -0.00015  -0.00007
   D105       3.14016  -0.00001   0.00002  -0.00002   0.00000   3.14016
   D106       0.00021   0.00000  -0.00054   0.00043  -0.00011   0.00010
   D107       3.13683   0.00002  -0.00026  -0.00018  -0.00043   3.13640
   D108       3.12703   0.00000   0.00016   0.00048   0.00064   3.12767
   D109      -0.01953   0.00003   0.00045  -0.00013   0.00031  -0.01922
   D110       0.00004   0.00000  -0.00014   0.00023   0.00009   0.00014
   D111      -3.14158   0.00000   0.00053   0.00013   0.00065  -3.14092
   D112      -3.14002   0.00000  -0.00036   0.00030  -0.00006  -3.14008
   D113       0.00154   0.00000   0.00031   0.00019   0.00050   0.00204
   D114      -0.00015   0.00000   0.00041  -0.00040   0.00001  -0.00014
   D115      -3.13547  -0.00003   0.00004   0.00037   0.00040  -3.13507
   D116       3.14147   0.00000  -0.00028  -0.00029  -0.00057   3.14090
   D117       0.00616  -0.00003  -0.00065   0.00047  -0.00018   0.00597
   D118      -1.02867  -0.00012  -0.01092  -0.00551  -0.01644  -1.04511
   D119       0.95359  -0.00006  -0.01144  -0.00620  -0.01764   0.93595
   D120      -3.13962  -0.00002  -0.00352  -0.00290  -0.00643   3.13714
   D121       2.10606  -0.00009  -0.01052  -0.00635  -0.01688   2.08918
   D122      -2.19487  -0.00002  -0.01104  -0.00704  -0.01808  -2.21295
   D123      -0.00489   0.00001  -0.00312  -0.00374  -0.00687  -0.01176
   D124      -0.63255   0.00000   0.03841   0.01186   0.05026  -0.58230
   D125      -2.61263  -0.00007   0.03727   0.01228   0.04954  -2.56310
   D126       1.46585  -0.00017   0.03182   0.00908   0.04092   1.50677
   D127       2.40708   0.00019   0.04076   0.01489   0.05564   2.46272
   D128       0.42700   0.00012   0.03962   0.01531   0.05492   0.48192
   D129      -1.77770   0.00003   0.03417   0.01211   0.04630  -1.73139
         Item               Value     Threshold  Converged?
 Maximum Force            0.000256     0.000450     YES
 RMS     Force            0.000043     0.000300     YES
 Maximum Displacement     0.100493     0.001800     NO 
 RMS     Displacement     0.017068     0.001200     NO 
 Predicted change in Energy=-5.256550D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.339419   -3.158078    1.609146
      3          6           0       -2.083128   -2.753562    0.889971
      4          6           0       -1.835991   -1.795562   -0.081068
      5          7           0       -0.825404   -3.305729    1.168920
      6          6           0        0.119557   -2.692526    0.394526
      7          7           0       -0.457169   -1.753817   -0.385478
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.677514    3.867280    1.323879
     10          6           0       -1.682718    3.326072    0.334223
     11          6           0       -1.356890    2.029634   -0.029843
     12          7           0       -0.813845    4.131344   -0.414537
     13          6           0       -0.012270    3.336657   -1.186587
     14          7           0       -0.311228    2.036887   -0.981144
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.878108   -0.001418    1.064914
     17          6           0        4.872712   -0.127236   -0.048809
     18          6           0        3.493264    0.000863   -0.077479
     19          7           0        5.226542   -0.424818   -1.373339
     20          6           0        4.098695   -0.468802   -2.144575
     21          7           0        3.009888   -0.213146   -1.390243
     22          1           0       -4.323545   -2.955343    3.547602
     23          1           0       -3.325027   -1.554126    3.117116
     24          1           0       -2.562889   -3.058537    3.677071
     25          1           0       -4.197483   -2.758652    1.057501
     26          1           0       -3.444580   -4.251548    1.596169
     27          1           0       -2.558216   -1.165335   -0.577630
     28          1           0       -0.649897   -4.050154    1.835232
     29          1           0        1.168651   -2.944250    0.419095
     30          1           0       -1.591151    3.321692    3.157482
     31          1           0       -2.817493    4.584460    3.381169
     32          1           0       -1.273294    4.982436    2.613279
     33          1           0       -3.467155    3.120351    1.463226
     34          1           0       -3.166811    4.760274    0.911704
     35          1           0       -1.794953    1.115491    0.339302
     36          1           0       -0.789677    5.145237   -0.389294
     37          1           0        0.743122    3.721915   -1.853854
     38          1           0        4.667026    1.223170    2.428034
     39          1           0        4.548293   -0.530634    2.730837
     40          1           0        6.000136    0.360895    3.205505
     41          1           0        6.470618   -0.925828    1.125489
     42          1           0        6.585883    0.805489    0.825797
     43          1           0        2.841030    0.241229    0.747861
     44          1           0        6.173028   -0.581112   -1.703938
     45          1           0        4.108213   -0.680648   -3.202591
     46          8           0       -0.022200   -0.450251   -4.061297
     47          1           0       -0.191943   -1.332056   -4.451681
     48          1           0       -0.228160    0.234008   -4.730352
     49         20           0        0.613045   -0.070152   -1.783267
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553482   0.000000
     3  C    2.545971   1.503035   0.000000
     4  C    3.617993   2.640752   1.386275   0.000000
     5  N    3.258266   2.556535   1.401631   2.205529   0.000000
     6  C    4.412229   3.695478   2.258542   2.203384   1.366987
     7  N    4.620390   3.775955   2.295648   1.412641   2.227146
     8  C    6.995964   7.558428   7.193698   6.620422   7.765218
     9  C    6.783720   7.062234   6.661615   5.894898   7.409884
    10  C    6.789857   6.812803   6.118099   5.140729   6.738879
    11  C    5.969623   5.790428   4.924677   3.855423   5.494143
    12  N    8.046753   7.975555   7.121429   6.023637   7.603783
    13  C    8.084272   7.814577   6.759535   5.557679   7.094427
    14  N    6.917467   6.547305   5.439587   4.221695   5.781928
    15  C    9.117364   9.266938   8.063495   7.779380   7.147358
    16  C    9.840684   9.758253   8.425330   8.002471   7.474380
    17  C    9.181218   8.909204   7.494172   6.913106   6.637334
    18  C    8.016229   7.714219   6.294360   5.623887   5.580139
    19  N    9.943997   9.473205   7.998556   7.309464   7.168597
    20  C    9.380609   8.754894   7.255587   6.421748   6.578310
    21  N    8.170635   7.614634   6.131224   5.263128   5.551833
    22  H    1.095137   2.183395   3.481836   4.549754   4.244748
    23  H    1.096341   2.201555   2.818002   3.536086   3.621008
    24  H    1.097491   2.211158   2.844487   4.030768   3.061173
    25  H    2.178847   1.095503   2.120987   2.792943   3.417985
    26  H    2.182698   1.098592   2.143881   3.381205   2.817303
    27  H    4.028487   3.059949   2.214051   1.079523   3.261036
    28  H    3.313807   2.842612   2.151470   3.187822   1.014369
    29  H    5.279630   4.667402   3.291224   3.255383   2.160824
    30  H    6.233779   6.887758   6.503258   6.060895   6.961570
    31  H    7.261140   7.959859   7.784081   7.324965   8.433122
    32  H    7.930626   8.458435   7.966887   7.315558   8.424990
    33  H    5.990188   6.281423   6.061931   5.404789   6.954133
    34  H    7.721052   7.950882   7.591612   6.762815   8.402902
    35  H    4.917208   4.718185   3.918654   2.941534   4.601682
    36  H    8.914859   8.912911   8.105589   7.025986   8.593494
    37  H    9.050620   8.717443   7.579451   6.343276   7.809304
    38  H    8.957039   9.163464   7.984023   7.595891   7.229321
    39  H    8.217487   8.389139   7.232285   7.089847   6.246388
    40  H    9.855788  10.107365   8.966644   8.766798   8.011230
    41  H   10.192522  10.072422   8.750009   8.438718   7.674487
    42  H   10.788535  10.716115   9.371377   8.860915   8.482159
    43  H    7.247149   7.105987   5.765093   5.168188   5.118685
    44  H   10.883904  10.397304   8.922557   8.261536   8.040828
    45  H    9.971251   9.206394   7.705760   6.805916   7.095190
    46  O    8.189772   7.105645   5.836756   4.576234   6.012824
    47  H    8.281675   7.069271   5.842132   4.692546   5.990644
    48  H    8.899653   7.834246   6.629820   5.321664   6.905638
    49  Ca   6.799612   6.055223   4.649327   3.445620   4.610152
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349887   0.000000
     8  C    7.591506   6.899050   0.000000
     9  C    7.191547   6.280809   1.552644   0.000000
    10  C    6.282941   5.274960   2.551563   1.503976   0.000000
    11  C    4.965761   3.905185   3.560558   2.636959   1.385445
    12  N    6.934769   5.896030   3.350890   2.562241   1.401444
    13  C    6.234448   5.172295   4.472868   3.699665   2.259064
    14  N    4.944228   3.839994   4.613085   3.776610   2.296339
    15  C    6.251421   6.663123   8.270198   8.751100   7.838024
    16  C    6.391587   6.731291   9.120835   9.393218   8.292899
    17  C    5.419385   5.582718   8.615442   8.651378   7.419279
    18  C    4.342698   4.333554   7.490318   7.415624   6.165817
    19  N    5.860814   5.920024   9.536978   9.389951   8.045049
    20  C    5.217809   5.049910   9.116454   8.760638   7.346444
    21  N    4.205561   3.924756   7.864321   7.507521   6.125389
    22  H    5.454549   5.644611   7.564675   7.362238   7.533654
    23  H    4.535814   4.531296   5.917473   5.746879   5.853034
    24  H    4.254947   4.758219   7.350472   7.315572   7.260342
    25  H    4.368151   4.133017   7.474567   6.803252   6.623522
    26  H    4.071556   4.369234   8.645647   8.159528   7.881433
    27  H    3.232316   2.190349   6.315604   5.381188   4.665909
    28  H    2.123876   3.200291   8.420347   8.188924   7.597924
    29  H    1.079151   2.169738   8.167019   7.874552   6.888719
    30  H    6.836027   6.292795   1.096302   2.199989   2.824747
    31  H    8.396476   7.741608   1.095326   2.183205   3.486422
    32  H    8.109743   7.418605   1.097160   2.208610   2.846975
    33  H    6.913476   6.019570   2.175974   1.095835   2.121599
    34  H    8.161612   7.173438   2.181995   1.098517   2.143118
    35  H    4.262556   3.247752   3.899391   3.052974   2.213434
    36  H    7.929162   6.907063   3.464626   2.851678   2.151828
    37  H    6.825621   5.794866   5.362766   4.671174   3.290756
    38  H    6.336190   6.560158   7.351910   7.883701   7.008958
    39  H    5.453973   6.021814   8.120599   8.575166   7.709957
    40  H    7.197652   7.685308   8.932996   9.546562   8.721397
    41  H    6.632609   7.138825  10.068476  10.329644   9.229390
    42  H    7.364474   7.590903   9.465947   9.768990   8.658218
    43  H    4.017235   4.017808   6.590520   6.628301   5.491052
    44  H    6.745824   6.860984  10.482949  10.357990   9.007382
    45  H    5.735528   5.470880   9.829823   9.339093   7.880212
    46  O    4.990216   3.924300   8.457120   7.395396   6.028144
    47  H    5.043178   4.096613   9.235272   8.158937   6.842912
    48  H    5.911843   4.783495   8.620919   7.473534   6.109543
    49  Ca   3.444294   2.435960   6.744048   5.998792   4.613960
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204557   0.000000
    13  C    2.203263   1.367520   0.000000
    14  N    1.413661   2.227200   1.349438   0.000000
    15  C    7.244473   7.710080   7.064741   6.740075   0.000000
    16  C    7.594001   8.003169   7.135023   6.830000   1.543351
    17  C    6.592449   7.113803   6.095584   5.694375   2.542127
    18  C    5.257583   5.977096   4.964516   4.408646   3.065448
    19  N    7.153383   7.626544   6.452032   6.072948   3.873408
    20  C    6.362208   6.948915   5.683247   5.203793   4.775885
    21  N    5.094065   5.869202   4.666478   4.032346   4.448886
    22  H    6.815361   8.845206   8.977132   7.844143  10.144252
    23  H    5.159481   7.148648   7.308623   6.226885   8.772492
    24  H    6.409768   8.455459   8.429669   7.261700   8.565039
    25  H    5.672651   7.815878   7.726883   6.500481   9.997105
    26  H    6.815835   9.013133   8.780964   7.483639   9.819573
    27  H    3.457034   5.578910   5.207744   3.932685   8.471675
    28  H    6.398607   8.486769   8.006431   6.715560   7.323896
    29  H    5.596377   7.395219   6.589582   5.381676   5.561060
    30  H    3.447221   3.744203   4.622124   4.518535   7.500466
    31  H    4.505052   4.315936   5.503697   5.639261   9.172416
    32  H    3.963852   3.178540   4.328713   4.745704   8.024757
    33  H    2.805732   3.404138   4.359418   4.136268   9.197609
    34  H    3.408624   2.773250   4.047300   4.376536   9.635733
    35  H    1.078807   3.259788   3.231079   2.189518   7.375254
    36  H    3.187149   1.014496   2.123912   3.200163   8.237067
    37  H    3.255900   2.159494   1.079021   2.170852   7.095734
    38  H    6.555846   6.824781   6.279182   6.088320   1.097056
    39  H    7.003393   7.770453   7.148489   6.632187   1.097128
    40  H    8.208410   8.587859   8.018395   7.756951   1.094518
    41  H    8.446267   9.000559   8.095821   7.694739   2.171805
    42  H    8.081973   8.207052   7.347933   7.235434   2.171512
    43  H    4.628796   5.462809   4.633043   4.018778   2.922377
    44  H    8.143603   8.525620   7.339924   7.030073   4.332596
    45  H    6.875995   7.426652   6.097655   5.643693   5.827572
    46  O    4.917707   5.909024   4.754442   3.969475   8.383928
    47  H    5.675449   6.821586   5.700000   4.838247   8.910136
    48  H    5.156849   5.844529   4.715009   4.160989   9.005845
    49  Ca   3.371090   4.643491   3.514740   2.436657   6.261363
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505666   0.000000
    18  C    2.644342   1.385679   0.000000
    19  N    2.559078   1.402901   2.205608   0.000000
    20  C    3.699402   2.260089   2.204545   1.367032   0.000000
    21  N    3.781443   2.297159   1.415204   2.226802   1.349028
    22  H   10.907022  10.271489   9.109493  11.037362  10.465079
    23  H    9.556157   8.902922   7.688467   9.724652   9.163786
    24  H    9.349854   8.818325   7.754583   9.649785   9.218188
    25  H   10.446048   9.508770   8.249284  10.008397   9.182771
    26  H   10.259549   9.428321   8.307693   9.932280   9.230565
    27  H    8.673189   7.521701   6.183088   7.860278   6.874223
    28  H    7.720136   7.031224   6.102048   7.613838   7.156402
    29  H    5.590736   4.677026   3.784720   5.101651   4.613611
    30  H    8.438704   7.997307   6.880709   9.002533   8.651821
    31  H   10.099939   9.649045   8.532131  10.602108  10.193280
    32  H    8.853179   8.424301   7.401103   9.347694   9.011739
    33  H    9.860934   9.076698   7.781543   9.807889   9.118132
    34  H   10.222902   9.457498   8.245428  10.126943   9.458946
    35  H    7.787802   6.793582   5.420456   7.389660   6.588984
    36  H    8.547639   7.744517   6.701149   8.257647   7.648178
    37  H    6.982155   5.926860   4.956311   6.125956   5.376476
    38  H    2.196459   2.828543   3.024789   4.180833   4.908617
    39  H    2.196310   2.827438   3.046672   4.161187   4.896489
    40  H    2.174464   3.478494   4.146326   4.709736   5.738226
    41  H    1.099669   2.137762   3.342233   2.835997   4.065490
    42  H    1.099646   2.137725   3.320786   2.863156   4.078361
    43  H    3.063207   2.213183   1.079060   3.260947   3.232963
    44  H    2.844216   2.153202   3.188291   1.014673   2.123590
    45  H    4.669633   3.291969   3.257137   2.159229   1.079058
    46  O    7.828991   6.337551   5.332241   5.897037   4.544881
    47  H    8.309568   6.818182   5.872909   6.297559   4.947476
    48  H    8.421819   6.932982   5.962599   6.438739   5.089387
    49  Ca   5.986463   4.599605   3.348196   4.645232   3.526928
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.256413   0.000000
    23  H    7.889592   1.773630   0.000000
    24  H    8.051693   1.768423   1.776980   0.000000
    25  H    8.026036   2.501036   2.540487   3.102253   0.000000
    26  H    8.178478   2.502162   3.098977   2.555544   1.756634
    27  H    5.707082   4.830947   3.793455   4.656899   2.810606
    28  H    6.206477   4.198393   3.876816   2.834645   3.854634
    29  H    3.758030   6.320751   5.422629   4.954983   5.407162
    30  H    7.372004   6.857065   5.175090   6.474687   6.940711
    31  H    8.929824   7.690547   6.165188   7.652958   7.824647
    32  H    7.833767   8.554842   6.869505   8.212914   8.419962
    33  H    7.823463   6.480130   4.960472   6.625516   5.938069
    34  H    8.257450   8.235092   6.690331   8.315394   7.590639
    35  H    5.276656   5.767031   4.145387   5.399346   4.614861
    36  H    6.644611   9.675059   7.975235   9.326388   8.727991
    37  H    4.564852   9.971590   8.312460   9.353896   8.653515
    38  H    4.403221   9.977162   8.488882   8.494985   9.813908
    39  H    4.410305   9.233408   7.948957   7.606219   9.178928
    40  H    5.512895  10.848633   9.520178   9.232567  10.878278
    41  H    4.337450  11.247200  10.015787   9.626176  10.824613
    42  H    4.328532  11.856124  10.442417  10.332496  11.359479
    43  H    2.192364   8.329931   6.845212   6.976465   7.657403
    44  H    3.199885  11.974710  10.695905  10.555053  10.950559
    45  H    2.170133  11.037838   9.795648   9.873586   9.563005
    46  O    4.047752   9.092436   7.978522   8.552227   6.997414
    47  H    4.569035   9.148428   8.194646   8.641686   6.959211
    48  H    4.673460   9.770806   8.623848   9.326123   7.629599
    49  Ca   2.433058   7.817442   6.459439   6.988010   6.199933
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.877596   0.000000
    28  H    2.812110   4.217317   0.000000
    29  H    4.937249   4.248240   2.556479   0.000000
    30  H    7.951532   5.917744   7.548405   7.374097   0.000000
    31  H    9.036287   6.985661   9.035759   9.019130   1.774410
    32  H    9.540202   7.044715   9.087445   8.579621   1.776305
    33  H    7.373132   4.833049   7.713071   7.704563   2.535830
    34  H    9.042045   6.140143   9.209311   8.854298   3.097700
    35  H    5.753789   2.574005   5.498440   5.027008   3.584829
    36  H    9.964444   6.556411   9.461674   8.362317   4.067837
    37  H    9.644461   6.034302   8.715212   7.055859   5.542788
    38  H    9.821542   8.181876   7.511926   5.800160   6.640833
    39  H    8.889246   7.864558   6.341160   4.753070   7.260525
    40  H   10.633309   9.480869   8.096786   6.483156   8.148390
    41  H   10.468672   9.191181   7.808129   5.716981   9.336088
    42  H   11.259542   9.458768   8.772271   6.600936   8.867464
    43  H    7.772616   5.734737   5.637811   3.612785   5.910986
    44  H   10.810236   8.822954   8.432811   5.927519   9.957297
    45  H    9.634526   7.180990   7.705377   5.184740   9.431437
    46  O    7.626891   4.367913   6.937029   5.264226   8.294572
    47  H    7.461875   4.542612   6.864624   5.307999   9.028539
    48  H    8.395858   4.963106   7.851039   6.210412   8.579596
    49  Ca   6.735650   3.565092   5.525303   3.663269   6.385459
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769912   0.000000
    33  H    2.498836   3.098872   0.000000
    34  H    2.500239   2.555410   1.756056   0.000000
    35  H    4.725705   4.516234   2.842346   3.936253   0.000000
    36  H    4.317743   3.045626   3.834173   2.737071   4.216668
    37  H    6.389635   5.060645   5.393638   4.900416   4.247965
    38  H    8.259828   7.032340   8.408035   8.728079   6.792023
    39  H    8.991213   8.018644   8.898536   9.530257   6.976098
    40  H    9.778544   8.637833  10.013976  10.423482   8.339541
    41  H   11.032695   9.853389  10.735220  11.191849   8.550130
    42  H   10.451508   9.077920  10.335786  10.524388   8.400666
    43  H    7.603739   6.548778   6.970960   7.519493   4.735356
    44  H   11.548633  10.248861  10.801152  11.072696   8.398929
    45  H   10.910209   9.739378   9.674897   9.972814   7.114667
    46  O    9.410222   8.696510   7.425447   7.859318   4.995945
    47  H   10.161310   9.537074   8.095497   8.644780   5.613701
    48  H    9.561791   8.807314   7.561909   7.807403   5.378963
    49  Ca   7.752768   6.958200   6.112860   6.699493   3.421915
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553479   0.000000
    38  H    7.286670   6.322604   0.000000
    39  H    8.393132   7.320034   1.783709   0.000000
    40  H    9.050639   8.033042   1.767812   1.768610   0.000000
    41  H    9.584585   7.955012   3.093180   2.535479   2.490679
    42  H    8.643422   7.058606   2.534489   3.092923   2.490738
    43  H    6.206807   4.825486   2.668605   2.728134   4.004283
    44  H    9.110358   6.929820   4.753596   4.723298   5.001990
    45  H    8.114487   5.703113   5.969986   5.951616   6.762239
    46  O    6.736624   4.781787   8.179278   8.187121   9.472745
    47  H    7.669133   5.758965   8.801661   8.642956   9.992018
    48  H    6.578773   4.624189   8.728332   8.892048  10.088885
    49  Ca   5.577731   3.794955   5.986861   6.006277   7.354890
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760841   0.000000
    43  H    3.831257   3.787926   0.000000
    44  H    2.865841   2.914219   4.217793   0.000000
    45  H    4.936936   4.957354   4.249903   2.553298   0.000000
    46  O    8.323797   8.314284   5.639524   6.629865   4.225017
    47  H    8.698250   8.852107   6.221687   6.973297   4.525030
    48  H    8.972721   8.810707   6.279395   7.127329   4.687727
    49  Ca   6.595772   6.576379   3.386368   5.583976   3.821437
                   46         47         48         49
    46  O    0.000000
    47  H    0.979180   0.000000
    48  H    0.978910   1.591076   0.000000
    49  Ca   2.395293   3.059549   3.079845   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.339664   -3.173868   -1.906105
      2          6           0        3.926732   -3.557148   -0.458387
      3          6           0        2.561354   -3.049245   -0.088400
      4          6           0        2.147228   -2.004997    0.723883
      5          7           0        1.375133   -3.577691   -0.615842
      6          6           0        0.310522   -2.868431   -0.133962
      7          7           0        0.739794   -1.888769    0.689557
      8          6           0        3.325616    3.733283   -2.360516
      9          6           0        3.599488    3.486495   -0.852274
     10          6           0        2.373581    3.065972   -0.089217
     11          6           0        1.901916    1.817065    0.281218
     12          7           0        1.399262    3.961641    0.371786
     13          6           0        0.397886    3.263561    0.988261
     14          7           0        0.665371    1.941317    0.954979
     15          6           0       -4.011071    0.102121   -3.536887
     16          6           0       -4.978305   -0.039543   -2.342599
     17          6           0       -4.268435   -0.107272   -1.016505
     18          6           0       -2.928765   -0.026454   -0.671743
     19          7           0       -4.936770   -0.279940    0.204824
     20          6           0       -4.023760   -0.299256    1.222084
     21          7           0       -2.776923   -0.146715    0.730142
     22          1           0        5.344941   -3.552872   -2.118471
     23          1           0        4.351294   -2.085805   -2.040076
     24          1           0        3.659973   -3.603757   -2.652900
     25          1           0        4.653061   -3.143700    0.249874
     26          1           0        3.966374   -4.648729   -0.340983
     27          1           0        2.767043   -1.361487    1.329764
     28          1           0        1.319501   -4.368640   -1.248495
     29          1           0       -0.716064   -3.083788   -0.387555
     30          1           0        2.942230    2.828130   -2.845894
     31          1           0        4.253718    4.023190   -2.864816
     32          1           0        2.597089    4.538926   -2.515267
     33          1           0        4.358059    2.702851   -0.745854
     34          1           0        4.027085    4.392903   -0.402471
     35          1           0        2.363571    0.860160    0.094047
     36          1           0        1.436793    4.970062    0.267478
     37          1           0       -0.470093    3.730087    1.427866
     38          1           0       -3.418231    1.022494   -3.466288
     39          1           0       -3.327734   -0.753638   -3.603337
     40          1           0       -4.578354    0.146112   -4.471887
     41          1           0       -5.589746   -0.944076   -2.473874
     42          1           0       -5.677373    0.809278   -2.337374
     43          1           0       -2.090110    0.120463   -1.334649
     44          1           0       -5.941292   -0.374137    0.312634
     45          1           0       -4.291026   -0.421163    2.260387
     46          8           0       -0.468115   -0.266892    4.052680
     47          1           0       -0.442193   -1.118342    4.535540
     48          1           0       -0.386823    0.463285    4.699594
     49         20           0       -0.533487   -0.056763    1.667518
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810128      0.1333224      0.1080326
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8131116815 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12413 LenP2D=   47857.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.002581   -0.000024    0.002131 Ang=  -0.38 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11941713     A.U. after    9 cycles
            NFock=  9  Conv=0.91D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12413 LenP2D=   47857.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000009043    0.000015055    0.000049560
      3        6          -0.000016631   -0.000010337   -0.000029107
      4        6           0.000017046    0.000077790   -0.000028209
      5        7          -0.000017186   -0.000014362    0.000051183
      6        6          -0.000063965    0.000007977   -0.000057703
      7        7           0.000093150   -0.000266739    0.000133333
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000681    0.000052609   -0.000026044
     10        6          -0.000040328   -0.000043505    0.000007860
     11        6           0.000033130   -0.000124139   -0.000059302
     12        7           0.000065461    0.000043367    0.000097965
     13        6          -0.000078371   -0.000031891    0.000069209
     14        7          -0.000069160    0.000278330   -0.000101935
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000094208    0.000019600    0.000066401
     17        6           0.000224770   -0.000126112   -0.000223062
     18        6          -0.000140441    0.000132194   -0.000091981
     19        7           0.000013680    0.000047703    0.000263879
     20        6          -0.000194675   -0.000027730   -0.000136545
     21        7           0.000193292   -0.000127053    0.000265884
     22        1          -0.000007967   -0.000000936   -0.000003918
     23        1           0.000000252   -0.000001936    0.000003705
     24        1          -0.000000793    0.000003003   -0.000007844
     25        1          -0.000000709   -0.000015883   -0.000007300
     26        1           0.000014719   -0.000004375    0.000010448
     27        1           0.000000323   -0.000021700   -0.000016662
     28        1          -0.000001661   -0.000010391   -0.000009324
     29        1          -0.000007243   -0.000002068   -0.000000141
     30        1          -0.000003916   -0.000003334   -0.000000983
     31        1           0.000000226   -0.000002669   -0.000005902
     32        1          -0.000003664   -0.000000419   -0.000007893
     33        1           0.000003789    0.000005880    0.000007032
     34        1           0.000007847   -0.000000213    0.000002892
     35        1          -0.000015618    0.000016436   -0.000000616
     36        1          -0.000042882    0.000001900   -0.000042124
     37        1          -0.000004831   -0.000002916    0.000002374
     38        1          -0.000001934    0.000007170    0.000007278
     39        1           0.000002089    0.000006772   -0.000001003
     40        1           0.000002733    0.000004762    0.000000438
     41        1           0.000022456    0.000008231   -0.000005391
     42        1           0.000006200    0.000008730    0.000002545
     43        1           0.000018434   -0.000021358    0.000010029
     44        1          -0.000011535   -0.000002659   -0.000032781
     45        1           0.000032426   -0.000012480    0.000007007
     46        8          -0.000333105   -0.000055904    0.000446379
     47        1           0.000108346    0.000051852   -0.000116649
     48        1           0.000185894   -0.000019199    0.000025879
     49       20           0.000057683    0.000176993   -0.000532406
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000532406 RMS     0.000097643

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000324203 RMS     0.000047319
 Search for a local minimum.
 Step number  44 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   38   39   40   41   42
                                                     43   44
 DE= -1.04D-05 DEPred=-5.26D-06 R= 1.97D+00
 TightC=F SS=  1.41D+00  RLast= 1.37D-01 DXNew= 3.6199D+00 4.1249D-01
 Trust test= 1.97D+00 RLast= 1.37D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00017   0.00094   0.00111   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00275   0.00395   0.00508   0.00831
     Eigenvalues ---    0.01246   0.01421   0.01508   0.01617   0.01694
     Eigenvalues ---    0.01855   0.01866   0.01888   0.01930   0.02003
     Eigenvalues ---    0.02047   0.02254   0.02277   0.02369   0.02770
     Eigenvalues ---    0.02920   0.03327   0.03655   0.03785   0.04006
     Eigenvalues ---    0.04054   0.04125   0.04188   0.04481   0.04751
     Eigenvalues ---    0.05259   0.05327   0.05331   0.05341   0.05351
     Eigenvalues ---    0.05390   0.05425   0.05546   0.05549   0.05575
     Eigenvalues ---    0.08084   0.08896   0.09318   0.09468   0.09480
     Eigenvalues ---    0.09722   0.09944   0.11553   0.11898   0.12871
     Eigenvalues ---    0.12911   0.12978   0.13509   0.15264   0.15609
     Eigenvalues ---    0.15985   0.15993   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16006   0.16007
     Eigenvalues ---    0.16010   0.16013   0.16017   0.16040   0.16058
     Eigenvalues ---    0.16127   0.16347   0.16476   0.18579   0.20545
     Eigenvalues ---    0.21024   0.22069   0.22767   0.23272   0.23433
     Eigenvalues ---    0.23485   0.23740   0.24093   0.24547   0.24955
     Eigenvalues ---    0.27068   0.27446   0.27522   0.28156   0.31943
     Eigenvalues ---    0.32015   0.32420   0.33714   0.33721   0.33781
     Eigenvalues ---    0.33794   0.33874   0.33909   0.34022   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34211   0.34238
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36135   0.36241
     Eigenvalues ---    0.36324   0.36360   0.36409   0.39158   0.39311
     Eigenvalues ---    0.40344   0.42616   0.43021   0.43125   0.45366
     Eigenvalues ---    0.45447   0.45578   0.45621   0.45705   0.47051
     Eigenvalues ---    0.49092   0.49677   0.49928   0.52560   0.52991
     Eigenvalues ---    0.54342   0.54853   0.563741000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-1.72278065D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.49326   -1.53928   -0.68620    1.05372   -0.32151
 Iteration  1 RMS(Cart)=  0.02375698 RMS(Int)=  0.00039444
 Iteration  2 RMS(Cart)=  0.00043072 RMS(Int)=  0.00001452
 Iteration  3 RMS(Cart)=  0.00000045 RMS(Int)=  0.00001451
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00004   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00004   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00002   0.00000   0.00000   0.00000   4.60240
    R1        2.93566  -0.00001   0.00012  -0.00001   0.00011   2.93577
    R2        2.06951   0.00001   0.00001   0.00000   0.00000   2.06951
    R3        2.07178   0.00000   0.00000   0.00001   0.00000   2.07179
    R4        2.07396  -0.00001  -0.00003   0.00000  -0.00002   2.07393
    R5        2.84032   0.00001  -0.00002  -0.00003  -0.00004   2.84028
    R6        2.07020   0.00000  -0.00002   0.00000  -0.00002   2.07018
    R7        2.07604   0.00000  -0.00003   0.00000  -0.00003   2.07601
    R8        2.61968   0.00003   0.00007   0.00009   0.00015   2.61983
    R9        2.64870  -0.00001  -0.00023   0.00005  -0.00018   2.64852
   R10        2.66951   0.00000  -0.00009  -0.00002  -0.00011   2.66940
   R11        2.04000  -0.00001  -0.00001  -0.00001  -0.00001   2.03999
   R12        2.58323   0.00003   0.00016  -0.00004   0.00012   2.58336
   R13        1.91688   0.00000   0.00001   0.00002   0.00002   1.91690
   R14        2.55092  -0.00004   0.00001   0.00005   0.00006   2.55098
   R15        2.03930  -0.00001   0.00000  -0.00001  -0.00001   2.03929
   R16        4.60330   0.00021  -0.00138   0.00121  -0.00018   4.60312
   R17        2.93407   0.00003  -0.00006   0.00003  -0.00004   2.93403
   R18        2.07171   0.00000  -0.00001   0.00001  -0.00002   2.07169
   R19        2.06987   0.00000   0.00001  -0.00002   0.00000   2.06987
   R20        2.07333   0.00000   0.00004  -0.00001   0.00004   2.07337
   R21        2.84210  -0.00001   0.00004  -0.00006  -0.00004   2.84207
   R22        2.07083  -0.00001  -0.00002  -0.00001  -0.00003   2.07080
   R23        2.07590   0.00000   0.00001   0.00002   0.00003   2.07592
   R24        2.61811   0.00005   0.00005   0.00011   0.00013   2.61825
   R25        2.64834  -0.00002  -0.00044   0.00009  -0.00035   2.64800
   R26        2.67143   0.00000   0.00002   0.00002   0.00002   2.67145
   R27        2.03865  -0.00001   0.00004  -0.00001   0.00003   2.03868
   R28        2.58424  -0.00001   0.00025  -0.00009   0.00016   2.58440
   R29        1.91712   0.00000  -0.00002   0.00002   0.00001   1.91712
   R30        2.55007  -0.00004  -0.00011   0.00004  -0.00007   2.55000
   R31        2.03905  -0.00001   0.00000  -0.00002  -0.00002   2.03904
   R32        4.60461   0.00020   0.00005   0.00085   0.00088   4.60549
   R33        2.91651  -0.00001   0.00002  -0.00001   0.00002   2.91653
   R34        2.07313   0.00001   0.00006   0.00001   0.00006   2.07319
   R35        2.07327  -0.00001  -0.00006  -0.00002  -0.00008   2.07320
   R36        2.06834   0.00000  -0.00001   0.00001   0.00001   2.06835
   R37        2.84530   0.00000  -0.00007   0.00010   0.00003   2.84533
   R38        2.07807   0.00000  -0.00004  -0.00001  -0.00004   2.07803
   R39        2.07803   0.00001   0.00007  -0.00001   0.00006   2.07809
   R40        2.61855   0.00010   0.00004   0.00003   0.00006   2.61861
   R41        2.65110  -0.00016   0.00010  -0.00013  -0.00002   2.65108
   R42        2.67435  -0.00010  -0.00008  -0.00003  -0.00012   2.67423
   R43        2.03913  -0.00001  -0.00003   0.00000  -0.00003   2.03910
   R44        2.58332   0.00011  -0.00012   0.00013   0.00002   2.58333
   R45        1.91745   0.00000   0.00000  -0.00001  -0.00001   1.91744
   R46        2.54929  -0.00004   0.00009  -0.00001   0.00007   2.54937
   R47        2.03912   0.00000  -0.00001   0.00002   0.00001   2.03914
   R48        4.59781   0.00010   0.00170  -0.00002   0.00167   4.59948
   R49        1.85038  -0.00002  -0.00005   0.00007   0.00003   1.85041
   R50        1.84987  -0.00007  -0.00016   0.00016   0.00000   1.84987
   R51        4.52645  -0.00032   0.00020  -0.00149  -0.00130   4.52515
    A1        1.91700  -0.00001  -0.00002  -0.00001  -0.00003   1.91697
    A2        1.94074   0.00001  -0.00006   0.00001  -0.00004   1.94069
    A3        1.95289  -0.00001  -0.00016   0.00001  -0.00015   1.95274
    A4        1.88602   0.00000   0.00003  -0.00001   0.00002   1.88604
    A5        1.87652   0.00001   0.00015   0.00002   0.00016   1.87668
    A6        1.88827   0.00000   0.00008  -0.00002   0.00006   1.88833
    A7        1.96871   0.00003  -0.00033  -0.00001  -0.00033   1.96838
    A8        1.91044  -0.00001   0.00004   0.00004   0.00008   1.91052
    A9        1.91256   0.00000  -0.00010   0.00004  -0.00006   1.91250
   A10        1.89189  -0.00001   0.00007   0.00001   0.00008   1.89197
   A11        1.92009  -0.00002   0.00024  -0.00007   0.00016   1.92026
   A12        1.85665   0.00000   0.00010  -0.00001   0.00010   1.85675
   A13        2.30522   0.00004  -0.00063   0.00021  -0.00044   2.30478
   A14        2.15169  -0.00003   0.00055  -0.00032   0.00025   2.15194
   A15        1.82521  -0.00001   0.00002   0.00012   0.00013   1.82534
   A16        1.92343   0.00000  -0.00007  -0.00004  -0.00011   1.92332
   A17        2.22229   0.00000   0.00022   0.00007   0.00029   2.22258
   A18        2.13724   0.00000  -0.00015  -0.00002  -0.00018   2.13706
   A19        1.90799  -0.00001   0.00011  -0.00019  -0.00007   1.90792
   A20        2.18352   0.00001   0.00005   0.00004   0.00009   2.18361
   A21        2.19163   0.00001  -0.00016   0.00014  -0.00002   2.19161
   A22        1.92191   0.00002  -0.00019   0.00019  -0.00001   1.92189
   A23        2.15854  -0.00001   0.00012  -0.00010   0.00002   2.15857
   A24        2.20273  -0.00001   0.00007  -0.00008  -0.00001   2.20272
   A25        1.84621   0.00000   0.00014  -0.00008   0.00006   1.84627
   A26        2.18083  -0.00011   0.00226   0.00033   0.00256   2.18340
   A27        2.24529   0.00012  -0.00303  -0.00039  -0.00341   2.24188
   A28        1.93963   0.00000   0.00020  -0.00001   0.00020   1.93983
   A29        1.91756   0.00000  -0.00006   0.00001  -0.00006   1.91750
   A30        1.95072  -0.00001  -0.00002   0.00004   0.00002   1.95074
   A31        1.88705   0.00000   0.00001   0.00000   0.00001   1.88706
   A32        1.88768   0.00001   0.00004  -0.00003   0.00002   1.88771
   A33        1.87900   0.00001  -0.00018  -0.00001  -0.00020   1.87880
   A34        1.97525  -0.00005   0.00041   0.00004   0.00042   1.97567
   A35        1.90721   0.00001   0.00012   0.00003   0.00015   1.90736
   A36        1.91268   0.00001  -0.00026   0.00005  -0.00019   1.91249
   A37        1.89128   0.00002  -0.00046  -0.00007  -0.00051   1.89076
   A38        1.91797   0.00001   0.00013  -0.00006   0.00008   1.91806
   A39        1.85546   0.00000   0.00003   0.00000   0.00002   1.85548
   A40        2.29857   0.00010  -0.00102   0.00040  -0.00064   2.29792
   A41        2.15902  -0.00010   0.00104  -0.00054   0.00052   2.15953
   A42        1.82501   0.00000   0.00001   0.00015   0.00017   1.82517
   A43        1.92409  -0.00002  -0.00006  -0.00004  -0.00010   1.92399
   A44        2.22372  -0.00001   0.00010   0.00001   0.00010   2.22382
   A45        2.13527   0.00003  -0.00002   0.00002   0.00000   2.13527
   A46        1.90830  -0.00002   0.00017  -0.00028  -0.00011   1.90818
   A47        2.18430   0.00000   0.00023   0.00008   0.00031   2.18461
   A48        2.19057   0.00001  -0.00040   0.00020  -0.00020   2.19038
   A49        1.92188   0.00003  -0.00022   0.00033   0.00010   1.92199
   A50        2.15555  -0.00001  -0.00016  -0.00017  -0.00033   2.15522
   A51        2.20576  -0.00002   0.00038  -0.00016   0.00023   2.20598
   A52        1.84550   0.00000   0.00010  -0.00016  -0.00006   1.84545
   A53        2.09170  -0.00015  -0.00213  -0.00066  -0.00283   2.08887
   A54        2.34444   0.00015   0.00217   0.00090   0.00310   2.34754
   A55        1.94537   0.00001  -0.00001   0.00003   0.00003   1.94540
   A56        1.94509   0.00000   0.00004  -0.00006  -0.00002   1.94507
   A57        1.91762   0.00000  -0.00010   0.00010   0.00000   1.91762
   A58        1.89832   0.00000   0.00000  -0.00002  -0.00001   1.89831
   A59        1.87689  -0.00001  -0.00029  -0.00006  -0.00034   1.87655
   A60        1.87803   0.00000   0.00035   0.00000   0.00034   1.87838
   A61        1.97164   0.00001   0.00003   0.00010   0.00012   1.97176
   A62        1.90878   0.00000   0.00025  -0.00013   0.00013   1.90892
   A63        1.90841   0.00000  -0.00024  -0.00001  -0.00025   1.90816
   A64        1.90740   0.00000  -0.00004   0.00011   0.00007   1.90747
   A65        1.90737   0.00000  -0.00001  -0.00003  -0.00004   1.90733
   A66        1.85670  -0.00001   0.00001  -0.00004  -0.00004   1.85666
   A67        2.30813  -0.00011   0.00017  -0.00017  -0.00001   2.30812
   A68        2.15038   0.00011  -0.00025   0.00025   0.00003   2.15041
   A69        1.82467   0.00000   0.00007  -0.00009  -0.00002   1.82465
   A70        1.92329  -0.00001  -0.00005  -0.00001  -0.00005   1.92324
   A71        2.22244  -0.00002   0.00027  -0.00011   0.00016   2.22260
   A72        2.13736   0.00002  -0.00022   0.00014  -0.00008   2.13727
   A73        1.90858   0.00001  -0.00011   0.00020   0.00008   1.90866
   A74        2.18408   0.00003  -0.00021   0.00007  -0.00013   2.18395
   A75        2.19053  -0.00004   0.00032  -0.00027   0.00005   2.19058
   A76        1.92232  -0.00004   0.00009  -0.00024  -0.00015   1.92217
   A77        2.15580  -0.00002   0.00007   0.00002   0.00009   2.15590
   A78        2.20506   0.00005  -0.00016   0.00022   0.00006   2.20512
   A79        1.84593   0.00003  -0.00001   0.00014   0.00013   1.84606
   A80        2.06852   0.00007   0.00294   0.00052   0.00342   2.07195
   A81        2.36871  -0.00010  -0.00291  -0.00066  -0.00355   2.36517
   A82        1.89708  -0.00004   0.00007  -0.00025  -0.00020   1.89688
   A83        2.17493   0.00015   0.00012  -0.00152  -0.00142   2.17350
   A84        2.20792  -0.00010   0.00048   0.00186   0.00231   2.21023
   A85        1.81536   0.00008  -0.00053  -0.00012  -0.00063   1.81473
   A86        1.87495  -0.00014  -0.00437  -0.00110  -0.00549   1.86946
   A87        1.89603  -0.00004  -0.00525  -0.00309  -0.00838   1.88764
   A88        1.95123   0.00006   0.00546   0.00043   0.00584   1.95707
   A89        1.92804  -0.00007   0.00769   0.00346   0.01118   1.93922
   A90        1.98839   0.00009  -0.00351   0.00008  -0.00355   1.98483
    D1        3.12590   0.00000  -0.00029   0.00020  -0.00009   3.12581
    D2        1.01804   0.00000  -0.00020   0.00017  -0.00002   1.01801
    D3       -1.01183   0.00000  -0.00029   0.00013  -0.00015  -1.01198
    D4        1.03912   0.00000  -0.00027   0.00022  -0.00006   1.03906
    D5       -1.06874   0.00000  -0.00018   0.00018   0.00000  -1.06874
    D6       -3.09861   0.00000  -0.00027   0.00015  -0.00013  -3.09873
    D7       -1.07463   0.00000  -0.00023   0.00022  -0.00001  -1.07464
    D8        3.10069   0.00000  -0.00013   0.00019   0.00006   3.10075
    D9        1.07082   0.00000  -0.00022   0.00016  -0.00007   1.07076
   D10       -1.83689   0.00001   0.00650   0.00023   0.00674  -1.83015
   D11        1.24679   0.00002   0.00490   0.00049   0.00539   1.25218
   D12        0.28153   0.00002   0.00639   0.00028   0.00668   0.28821
   D13       -2.91798   0.00002   0.00479   0.00054   0.00533  -2.91264
   D14        2.30504   0.00001   0.00669   0.00024   0.00693   2.31198
   D15       -0.89446   0.00001   0.00508   0.00050   0.00558  -0.88888
   D16        3.08501  -0.00001  -0.00108  -0.00025  -0.00133   3.08369
   D17       -0.07924  -0.00001  -0.00108   0.00006  -0.00101  -0.08025
   D18       -0.00656  -0.00001   0.00029  -0.00046  -0.00017  -0.00673
   D19        3.11237  -0.00001   0.00029  -0.00015   0.00015   3.11252
   D20       -3.09448   0.00000   0.00124  -0.00015   0.00110  -3.09338
   D21        0.05691   0.00001   0.00110   0.00021   0.00131   0.05822
   D22        0.00271   0.00000  -0.00001   0.00006   0.00004   0.00276
   D23       -3.12908   0.00001  -0.00015   0.00041   0.00026  -3.12882
   D24        0.00801   0.00002  -0.00046   0.00069   0.00023   0.00825
   D25       -2.98717   0.00000   0.00408   0.00166   0.00575  -2.98143
   D26       -3.11223   0.00002  -0.00046   0.00039  -0.00007  -3.11230
   D27        0.17577   0.00000   0.00407   0.00136   0.00544   0.18121
   D28        0.00227   0.00001  -0.00028   0.00038   0.00010   0.00237
   D29       -3.13505   0.00000   0.00022   0.00001   0.00023  -3.13483
   D30        3.13401   0.00000  -0.00014   0.00002  -0.00011   3.13390
   D31       -0.00331  -0.00001   0.00036  -0.00035   0.00001  -0.00330
   D32       -0.00618  -0.00002   0.00044  -0.00064  -0.00020  -0.00638
   D33        2.98172  -0.00003  -0.00369  -0.00158  -0.00527   2.97645
   D34        3.13101   0.00000  -0.00007  -0.00026  -0.00033   3.13068
   D35       -0.16428  -0.00001  -0.00420  -0.00119  -0.00540  -0.16968
   D36        0.79949  -0.00003  -0.00543   0.00115  -0.00425   0.79524
   D37        2.87032   0.00002  -0.00144   0.00108  -0.00039   2.86993
   D38       -1.25439   0.00002  -0.01159  -0.00136  -0.01294  -1.26733
   D39       -2.16137  -0.00003  -0.00026   0.00230   0.00206  -2.15931
   D40       -0.09055   0.00002   0.00372   0.00223   0.00593  -0.08462
   D41        2.06793   0.00002  -0.00643  -0.00021  -0.00662   2.06131
   D42       -1.04125   0.00000   0.00091  -0.00009   0.00082  -1.04043
   D43        1.06789   0.00000   0.00069  -0.00012   0.00055   1.06844
   D44        3.09454   0.00000   0.00064  -0.00008   0.00055   3.09510
   D45       -3.12897   0.00000   0.00081  -0.00009   0.00072  -3.12825
   D46       -1.01983   0.00000   0.00059  -0.00012   0.00045  -1.01938
   D47        1.00683   0.00000   0.00054  -0.00008   0.00045   1.00728
   D48        1.06948   0.00000   0.00108  -0.00010   0.00100   1.07048
   D49       -3.10457   0.00000   0.00086  -0.00014   0.00073  -3.10384
   D50       -1.07791   0.00000   0.00082  -0.00010   0.00073  -1.07718
   D51        1.68936  -0.00001   0.00666   0.00328   0.00992   1.69928
   D52       -1.40923   0.00000   0.00558   0.00283   0.00840  -1.40084
   D53       -0.42878   0.00000   0.00656   0.00327   0.00982  -0.41896
   D54        2.75581   0.00001   0.00547   0.00281   0.00829   2.76411
   D55       -2.44937  -0.00002   0.00671   0.00334   0.01003  -2.43934
   D56        0.73522   0.00000   0.00562   0.00289   0.00851   0.74373
   D57       -3.10468   0.00004  -0.00151   0.00051  -0.00099  -3.10566
   D58        0.02134   0.00001  -0.00024  -0.00010  -0.00035   0.02099
   D59       -0.00004   0.00003  -0.00056   0.00088   0.00034   0.00029
   D60        3.12597  -0.00001   0.00071   0.00027   0.00098   3.12694
   D61        3.10910  -0.00002   0.00096   0.00007   0.00102   3.11011
   D62       -0.03815  -0.00003   0.00219  -0.00077   0.00141  -0.03674
   D63        0.00067  -0.00001   0.00015  -0.00028  -0.00014   0.00053
   D64        3.13661  -0.00003   0.00139  -0.00113   0.00025   3.13687
   D65       -0.00060  -0.00003   0.00076  -0.00116  -0.00041  -0.00101
   D66        3.08953  -0.00005   0.00314   0.00028   0.00339   3.09292
   D67       -3.12754   0.00000  -0.00044  -0.00058  -0.00101  -3.12856
   D68       -0.03741  -0.00002   0.00195   0.00085   0.00279  -0.03462
   D69       -0.00110  -0.00001   0.00033  -0.00044  -0.00012  -0.00121
   D70       -3.14131   0.00001  -0.00108   0.00041  -0.00067   3.14121
   D71       -3.13701   0.00001  -0.00092   0.00041  -0.00051  -3.13752
   D72        0.00596   0.00003  -0.00232   0.00126  -0.00106   0.00490
   D73        0.00102   0.00002  -0.00065   0.00096   0.00032   0.00134
   D74       -3.07816   0.00006  -0.00334  -0.00070  -0.00402  -3.08218
   D75        3.14119   0.00000   0.00081   0.00008   0.00088  -3.14111
   D76        0.06200   0.00004  -0.00188  -0.00158  -0.00346   0.05855
   D77       -0.12344   0.00000   0.01505  -0.00044   0.01463  -0.10881
   D78       -2.14121   0.00009   0.01794   0.00072   0.01871  -2.12250
   D79        1.90816  -0.00003   0.01222  -0.00249   0.00971   1.91787
   D80        2.94889  -0.00003   0.01812   0.00143   0.01955   2.96844
   D81        0.93112   0.00006   0.02101   0.00259   0.02363   0.95475
   D82       -1.30269  -0.00006   0.01529  -0.00062   0.01463  -1.28806
   D83       -1.06325   0.00000  -0.00043   0.00012  -0.00031  -1.06356
   D84        3.09151  -0.00001  -0.00058   0.00000  -0.00058   3.09093
   D85        1.06488   0.00000  -0.00060   0.00013  -0.00047   1.06441
   D86        1.06121   0.00000  -0.00040   0.00007  -0.00032   1.06089
   D87       -1.06722  -0.00001  -0.00055  -0.00004  -0.00059  -1.06781
   D88       -3.09385   0.00000  -0.00057   0.00009  -0.00048  -3.09432
   D89        3.14120   0.00000  -0.00001   0.00010   0.00009   3.14129
   D90        1.01276  -0.00001  -0.00016  -0.00001  -0.00017   1.01259
   D91       -1.01386   0.00000  -0.00017   0.00012  -0.00006  -1.01392
   D92        0.03925   0.00001   0.01419   0.00249   0.01668   0.05593
   D93       -3.10434   0.00000   0.01414   0.00143   0.01556  -3.08878
   D94        2.16846   0.00002   0.01451   0.00247   0.01698   2.18544
   D95       -0.97513   0.00001   0.01446   0.00141   0.01586  -0.95927
   D96       -2.08946   0.00001   0.01449   0.00246   0.01695  -2.07251
   D97        1.05013   0.00000   0.01444   0.00140   0.01583   1.06597
   D98        3.13984   0.00000  -0.00078   0.00074  -0.00005   3.13980
   D99        0.01314  -0.00001  -0.00138  -0.00063  -0.00201   0.01113
   D100      -0.00002   0.00001  -0.00074   0.00166   0.00092   0.00090
   D101      -3.12673   0.00000  -0.00134   0.00029  -0.00104  -3.12777
   D102      -3.14013   0.00001   0.00051  -0.00021   0.00031  -3.13982
   D103       0.00010   0.00000   0.00031   0.00026   0.00058   0.00067
   D104      -0.00007   0.00000   0.00047  -0.00102  -0.00054  -0.00061
   D105       3.14016  -0.00001   0.00028  -0.00055  -0.00028   3.13988
   D106       0.00010  -0.00001   0.00074  -0.00170  -0.00096  -0.00086
   D107       3.13640   0.00000   0.00128  -0.00207  -0.00077   3.13563
   D108       3.12767   0.00000   0.00131  -0.00041   0.00089   3.12856
   D109      -0.01922   0.00001   0.00185  -0.00078   0.00108  -0.01814
   D110       0.00014   0.00000  -0.00003  -0.00001  -0.00004   0.00009
   D111      -3.14092   0.00000   0.00057   0.00061   0.00117  -3.13975
   D112      -3.14008   0.00000   0.00017  -0.00048  -0.00031  -3.14039
   D113       0.00204   0.00000   0.00077   0.00014   0.00090   0.00295
   D114      -0.00014   0.00001  -0.00042   0.00103   0.00060   0.00046
   D115      -3.13507  -0.00001  -0.00115   0.00148   0.00032  -3.13475
   D116       3.14090   0.00000  -0.00104   0.00038  -0.00066   3.14024
   D117       0.00597  -0.00001  -0.00177   0.00084  -0.00093   0.00504
   D118      -1.04511  -0.00009  -0.01578  -0.00410  -0.01986  -1.06497
   D119       0.93595  -0.00004  -0.01609  -0.00465  -0.02077   0.91518
   D120       3.13714   0.00000  -0.00388   0.00050  -0.00340   3.13373
   D121       2.08918  -0.00007  -0.01500  -0.00460  -0.01957   2.06961
   D122      -2.21295  -0.00002  -0.01530  -0.00515  -0.02048  -2.23343
   D123      -0.01176   0.00001  -0.00310   0.00000  -0.00311  -0.01487
   D124      -0.58230  -0.00001   0.05276   0.02197   0.07469  -0.50761
   D125      -2.56310  -0.00005   0.05223   0.02198   0.07422  -2.48887
   D126       1.50677  -0.00015   0.04123   0.01846   0.05972   1.56650
   D127       2.46272   0.00015   0.06216   0.02326   0.08538   2.54810
   D128       0.48192   0.00011   0.06163   0.02328   0.08491   0.56684
   D129      -1.73139   0.00000   0.05063   0.01975   0.07041  -1.66098
         Item               Value     Threshold  Converged?
 Maximum Force            0.000324     0.000450     YES
 RMS     Force            0.000048     0.000300     YES
 Maximum Displacement     0.126888     0.001800     NO 
 RMS     Displacement     0.023749     0.001200     NO 
 Predicted change in Energy=-4.747198D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.338252   -3.170288    1.613421
      3          6           0       -2.084285   -2.765860    0.890201
      4          6           0       -1.841433   -1.809900   -0.084038
      5          7           0       -0.824772   -3.314047    1.168461
      6          6           0        0.117260   -2.700547    0.390625
      7          7           0       -0.463292   -1.765384   -0.390857
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.688035    3.840317    1.335764
     10          6           0       -1.696232    3.305985    0.339421
     11          6           0       -1.359422    2.011314   -0.021194
     12          7           0       -0.844691    4.117094   -0.422491
     13          6           0       -0.042002    3.327401   -1.198646
     14          7           0       -0.323595    2.025425   -0.983136
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.875581   -0.007292    1.064921
     17          6           0        4.867942   -0.142713   -0.045665
     18          6           0        3.489667   -0.002461   -0.075305
     19          7           0        5.217789   -0.464624   -1.365544
     20          6           0        4.088847   -0.511288   -2.135033
     21          7           0        3.003100   -0.234151   -1.383813
     22          1           0       -4.321785   -2.955602    3.550926
     23          1           0       -3.329976   -1.553554    3.107759
     24          1           0       -2.560473   -3.049728    3.679687
     25          1           0       -4.198525   -2.779497    1.059063
     26          1           0       -3.438315   -4.264292    1.609859
     27          1           0       -2.565969   -1.182733   -0.581096
     28          1           0       -0.646156   -4.056294    1.836394
     29          1           0        1.167008   -2.949627    0.413834
     30          1           0       -1.568686    3.335634    3.161364
     31          1           0       -2.815975    4.577408    3.386727
     32          1           0       -1.289385    4.995992    2.595208
     33          1           0       -3.461968    3.080638    1.493049
     34          1           0       -3.198761    4.719621    0.920129
     35          1           0       -1.783650    1.094210    0.356706
     36          1           0       -0.831590    5.131317   -0.402822
     37          1           0        0.701435    3.717994   -1.876144
     38          1           0        4.664289    1.221538    2.424114
     39          1           0        4.551356   -0.530859    2.737022
     40          1           0        6.001800    0.367851    3.203066
     41          1           0        6.471386   -0.929301    1.129276
     42          1           0        6.580067    0.800656    0.819538
     43          1           0        2.840205    0.256130    0.746683
     44          1           0        6.162561   -0.634590   -1.694276
     45          1           0        4.095301   -0.741237   -3.189292
     46          8           0       -0.016509   -0.486821   -4.060738
     47          1           0       -0.235838   -1.368115   -4.426847
     48          1           0       -0.161014    0.186550   -4.756404
     49         20           0        0.607464   -0.079235   -1.785068
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553542   0.000000
     3  C    2.545721   1.503011   0.000000
     4  C    3.614909   2.640548   1.386355   0.000000
     5  N    3.260720   2.556607   1.401539   2.205632   0.000000
     6  C    4.412866   3.695463   2.258460   2.203414   1.367053
     7  N    4.618324   3.775749   2.295579   1.412583   2.227218
     8  C    6.995964   7.569514   7.205549   6.634503   7.773458
     9  C    6.753664   7.046166   6.648656   5.887064   7.394909
    10  C    6.766704   6.801574   6.109112   5.135433   6.728415
    11  C    5.949911   5.782450   4.917058   3.852007   5.482755
    12  N    8.028400   7.966726   7.115815   6.019743   7.599565
    13  C    8.071436   7.809798   6.757369   5.556272   7.093994
    14  N    6.905389   6.544135   5.437447   4.221602   5.778452
    15  C    9.117364   9.270016   8.069133   7.789116   7.151080
    16  C    9.836726   9.757055   8.426132   8.007610   7.472622
    17  C    9.171618   8.902830   7.489339   6.913515   6.628608
    18  C    8.011189   7.714104   6.295833   5.629168   5.579241
    19  N    9.924096   9.455194   7.981501   7.299633   7.145133
    20  C    9.357651   8.734014   7.234825   6.407901   6.550739
    21  N    8.155567   7.603753   6.120636   5.257556   5.536467
    22  H    1.095139   2.183427   3.481647   4.547279   4.246614
    23  H    1.096343   2.201577   2.817622   3.531153   3.624398
    24  H    1.097479   2.211092   2.844040   4.027383   3.064111
    25  H    2.178948   1.095491   2.121017   2.793328   3.417590
    26  H    2.182694   1.098576   2.143969   3.382804   2.815742
    27  H    4.023681   3.059853   2.214278   1.079517   3.261168
    28  H    3.319061   2.842905   2.151445   3.187951   1.014381
    29  H    5.281168   4.667449   3.291140   3.255392   2.160892
    30  H    6.253668   6.917695   6.530869   6.089625   6.981642
    31  H    7.254472   7.965185   7.790481   7.334415   8.435678
    32  H    7.940482   8.476431   7.986568   7.335072   8.444420
    33  H    5.943873   6.253308   6.036802   5.388014   6.924750
    34  H    7.678846   7.921538   7.568050   6.744281   8.380770
    35  H    4.894926   4.709784   3.908343   2.937933   4.583789
    36  H    8.895850   8.903103   8.099788   7.021531   8.590294
    37  H    9.041109   8.714618   7.579793   6.343140   7.813355
    38  H    8.954158   9.164389   7.987207   7.602951   7.230352
    39  H    8.220128   8.394937   7.241388   7.103666   6.253740
    40  H    9.859467  10.113456   8.975203   8.778608   8.018609
    41  H   10.191955  10.073997   8.753834   8.446925   7.676097
    42  H   10.782921  10.713155   9.369953   8.863019   8.478453
    43  H    7.252773   7.117929   5.779587   5.184237   5.133821
    44  H   10.860429  10.374781   8.901253   8.248524   8.012339
    45  H    9.941378   9.177367   7.676500   6.784501   7.058079
    46  O    8.181888   7.101483   5.829367   4.571108   5.999251
    47  H    8.236561   7.025499   5.800125   4.651139   5.953231
    48  H    8.931309   7.870062   6.655813   5.351694   6.913666
    49  Ca   6.794182   6.055826   4.649789   3.447579   4.608541
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349921   0.000000
     8  C    7.599329   6.910049   0.000000
     9  C    7.179545   6.273323   1.552624   0.000000
    10  C    6.274535   5.269936   2.551885   1.503957   0.000000
    11  C    4.954979   3.899121   3.564702   2.636627   1.385516
    12  N    6.933018   5.894914   3.347450   2.562418   1.401260
    13  C    6.235968   5.173631   4.471758   3.699704   2.258890
    14  N    4.941294   3.839341   4.615451   3.776468   2.296328
    15  C    6.258387   6.674159   8.270198   8.748094   7.840775
    16  C    6.392696   6.737321   9.121353   9.392177   8.296777
    17  C    5.413117   5.583392   8.618411   8.652494   7.424970
    18  C    4.343948   4.339741   7.488720   7.410942   6.165335
    19  N    5.839425   5.909033   9.546398   9.398491   8.057796
    20  C    5.190887   5.033575   9.126646   8.769780   7.359459
    21  N    4.190443   3.917462   7.868454   7.509088   6.130727
    22  H    5.455059   5.642893   7.564764   7.332162   7.510976
    23  H    4.536722   4.528031   5.917337   5.713659   5.826486
    24  H    4.255597   4.755737   7.341943   7.278940   7.231831
    25  H    4.367956   4.133117   7.493958   6.795593   6.619097
    26  H    4.071110   4.370145   8.655372   8.143877   7.871337
    27  H    3.232293   2.190188   6.332841   5.377758   4.663945
    28  H    2.123935   3.200368   8.426871   8.171681   7.585956
    29  H    1.079144   2.169756   8.172553   7.862230   6.880142
    30  H    6.852363   6.313521   1.096289   2.200105   2.824980
    31  H    8.399352   7.748307   1.095327   2.183144   3.486605
    32  H    8.128686   7.437420   1.097180   2.208620   2.847846
    33  H    6.888273   6.002090   2.176058   1.095821   2.121194
    34  H    8.144646   7.159382   2.181846   1.098530   2.143171
    35  H    4.244383   3.237201   3.906565   3.052470   2.213569
    36  H    7.928933   6.906538   3.458030   2.852324   2.151830
    37  H    6.832069   5.799146   5.360581   4.671169   3.290484
    38  H    6.339819   6.567941   7.350220   7.880303   7.010498
    39  H    5.465741   6.037746   8.123242   8.572018   7.713768
    40  H    7.207823   7.698338   8.931365   9.542436   8.723119
    41  H    6.637608   7.148398  10.070306  10.328935   9.234257
    42  H    7.362762   7.593321   9.463626   9.767484   8.660503
    43  H    4.035238   4.036534   6.581298   6.614745   5.481490
    44  H    6.720168   6.846863  10.495255  10.370101   9.023563
    45  H    5.699080   5.446181   9.844081   9.353097   7.897700
    46  O    4.973240   3.911824   8.478235   7.415081   6.047168
    47  H    5.010797   4.061868   9.229065   8.145473   6.833540
    48  H    5.908018   4.791599   8.679645   7.539918   6.168890
    49  Ca   3.441689   2.435866   6.748814   5.996899   4.613045
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204608   0.000000
    13  C    2.203196   1.367604   0.000000
    14  N    1.413673   2.227318   1.349400   0.000000
    15  C    7.239432   7.730120   7.089003   6.748275   0.000000
    16  C    7.589447   8.024028   7.159729   6.837856   1.543361
    17  C    6.589423   7.135974   6.121977   5.703659   2.542248
    18  C    5.250894   5.989819   4.982225   4.413326   3.066006
    19  N    7.155226   7.657360   6.486348   6.087160   3.873204
    20  C    6.365177   6.978146   5.716317   5.218374   4.775925
    21  N    5.092194   5.887527   4.689519   4.041426   4.449124
    22  H    6.797491   8.826169   8.963877   7.832871  10.143043
    23  H    5.136313   7.127100   7.292436   6.211509   8.776476
    24  H    6.383822   8.434164   8.414785   7.245876   8.559792
    25  H    5.672683   7.810645   7.724515   6.501764  10.004227
    26  H    6.809211   9.005829   8.778180   7.482355   9.818771
    27  H    3.459939   5.574596   5.205102   3.934737   8.483014
    28  H    6.385550   8.482114   8.005961   6.711266   7.324432
    29  H    5.584177   7.394925   6.592638   5.378156   5.567285
    30  H    3.453446   3.738832   4.619580   4.521480   7.486108
    31  H    4.507805   4.313698   5.503007   5.640947   9.168353
    32  H    3.969731   3.174385   4.328220   4.749902   8.045356
    33  H    2.803049   3.404949   4.359160   4.134532   9.177402
    34  H    3.406491   2.776205   4.048779   4.375807   9.643466
    35  H    1.078822   3.259850   3.231037   2.189543   7.357172
    36  H    3.187267   1.014498   2.123887   3.200217   8.264181
    37  H    3.255876   2.159373   1.079011   2.170930   7.133702
    38  H    6.548922   6.843703   6.301446   6.093815   1.097086
    39  H    7.000550   7.791233   7.174580   6.643743   1.097088
    40  H    8.202709   8.606738   8.041241   7.764179   1.094522
    41  H    8.443480   9.022143   8.121758   7.704834   2.171895
    42  H    8.075148   8.226082   7.369485   7.239492   2.171362
    43  H    4.615970   5.463741   4.639410   4.016505   2.923573
    44  H    8.147408   8.561398   7.378322   7.046391   4.332056
    45  H    6.882397   7.460703   6.134636   5.661111   5.827511
    46  O    4.935789   5.926109   4.768701   3.984635   8.383198
    47  H    5.665047   6.818584   5.701467   4.835592   8.924360
    48  H    5.214227   5.890620   4.747289   4.200648   8.986537
    49  Ca   3.369019   4.644841   3.517224   2.437121   6.267203
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505682   0.000000
    18  C    2.644377   1.385710   0.000000
    19  N    2.559102   1.402890   2.205611   0.000000
    20  C    3.699478   2.260154   2.204632   1.367041   0.000000
    21  N    3.781391   2.297093   1.415140   2.226724   1.349068
    22  H   10.902249  10.261524   9.104359  11.017264  10.442391
    23  H    9.555438   8.896089   7.684095   9.708784   9.143967
    24  H    9.341329   8.803994   7.745320   9.624888   9.190653
    25  H   10.448578   9.506517   8.252697   9.995215   9.166655
    26  H   10.255129   9.419239   8.306618   9.910531   9.206923
    27  H    8.680484   7.525381   6.190282   7.856076   6.866742
    28  H    7.715092   7.018798   6.098621   7.585403   7.124573
    29  H    5.590340   4.667634   3.784149   5.074470   4.580323
    30  H    8.425399   7.988373   6.870650   8.999505   8.652070
    31  H   10.097198   9.649012   8.527719  10.608842  10.201041
    32  H    8.871943   8.443528   7.413198   9.372790   9.034971
    33  H    9.844208   9.063389   7.764693   9.801970   9.114808
    34  H   10.232711   9.468196   8.247667  10.145886   9.476585
    35  H    7.770373   6.777577   5.403442   7.376737   6.578192
    36  H    8.575880   7.773520   6.718349   8.296769   7.684416
    37  H    7.021354   5.967872   4.985885   6.176768   5.424796
    38  H    2.196511   2.828863   3.020763   4.184616   4.911175
    39  H    2.196274   2.827407   3.052142   4.156870   4.893998
    40  H    2.174472   3.478586   4.146765   4.709553   5.738256
    41  H    1.099648   2.137812   3.346744   2.830469   4.062873
    42  H    1.099678   2.137731   3.316069   2.869027   4.081282
    43  H    3.063361   2.213280   1.079043   3.260965   3.233006
    44  H    2.844122   2.153115   3.188263   1.014667   2.123619
    45  H    4.669733   3.292051   3.257223   2.159294   1.079064
    46  O    7.824261   6.332226   5.330249   5.887482   4.534632
    47  H    8.328313   6.837027   5.888999   6.319013   4.968850
    48  H    8.388438   6.898542   5.939351   6.391673   5.041814
    49  Ca   5.990048   4.602306   3.352055   4.645387   3.525503
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.241855   0.000000
    23  H    7.875462   1.773646   0.000000
    24  H    8.032425   1.768519   1.777013   0.000000
    25  H    8.019341   2.501118   2.540565   3.102243   0.000000
    26  H    8.166758   2.502185   3.098957   2.555378   1.756676
    27  H    5.706023   4.826962   3.785348   4.651878   2.811586
    28  H    6.188342   4.202546   3.883680   2.841745   3.854061
    29  H    3.738526   6.322044   5.424862   4.956807   5.406868
    30  H    7.369072   6.878296   5.197035   6.482681   6.980727
    31  H    8.931449   7.683792   6.158792   7.637036   7.839230
    32  H    7.849358   8.563684   6.879191   8.217382   8.442812
    33  H    7.814171   6.435086   4.909220   6.570804   5.922165
    34  H    8.265052   8.190929   6.644973   8.269544   7.566743
    35  H    5.263737   5.748578   4.119475   5.368229   4.618499
    36  H    6.667491   9.654629   7.953215   9.305129   8.720915
    37  H    4.599945   9.961059   8.299445   9.343948   8.651152
    38  H    4.402146   9.973350   8.489804   8.486304   9.819426
    39  H    4.412076   9.234416   7.956051   7.603382   9.188707
    40  H    5.513082  10.850934   9.528008   9.231443  10.888030
    41  H    4.339108  11.245569  10.018522   9.621605  10.829366
    42  H    4.326693  11.849908  10.439694  10.322566  11.360146
    43  H    2.192242   8.335053   6.849874   6.978433   7.671788
    44  H    3.199834  11.950764  10.677655  10.526333  10.933143
    45  H    2.170206  11.008237   9.769721   9.839275   9.538898
    46  O    4.043242   9.086678   7.968961   8.541336   6.996998
    47  H    4.586572   9.102744   8.147291   8.599281   6.913038
    48  H    4.643595   9.808000   8.655365   9.348718   7.675844
    49  Ca   2.433942   7.813055   6.451110   6.980201   6.203067
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.880371   0.000000
    28  H    2.809045   4.217498   0.000000
    29  H    4.936378   4.248167   2.556551   0.000000
    30  H    7.978818   5.951152   7.566188   7.384947   0.000000
    31  H    9.039924   6.998953   9.036175   9.019895   1.774408
    32  H    9.557283   7.063654   9.106779   8.597972   1.776325
    33  H    7.345896   4.825062   7.680005   7.678296   2.536300
    34  H    9.013534   6.123061   9.185424   8.839323   3.097692
    35  H    5.746464   2.583789   5.478235   5.006223   3.596706
    36  H    9.956072   6.550350   9.458365   8.364388   4.058474
    37  H    9.643994   6.030771   8.720005   7.065262   5.538604
    38  H    9.818835   8.190753   7.510109   5.802656   6.622908
    39  H    8.890661   7.879794   6.344600   4.764604   7.251534
    40  H   10.635358   9.493728   8.101616   6.493126   8.131527
    41  H   10.466866   9.201271   7.806247   5.721013   9.325331
    42  H   11.253722   9.462852   8.765971   6.597758   8.849431
    43  H    7.784542   5.749786   5.651476   3.631426   5.895112
    44  H   10.782804   8.816285   8.398352   5.895682   9.955506
    45  H    9.602038   7.167296   7.663454   5.141439   9.435701
    46  O    7.624547   4.369434   6.921976   5.242892   8.317402
    47  H    7.421962   4.500409   6.828092   5.282172   9.026775
    48  H    8.430896   5.009186   7.855066   6.191172   8.636511
    49  Ca   6.738588   3.569025   5.523002   3.658881   6.392507
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769800   0.000000
    33  H    2.498729   3.098944   0.000000
    34  H    2.500171   2.554993   1.756069   0.000000
    35  H    4.730686   4.525383   2.837943   3.932377   0.000000
    36  H    4.313384   3.035799   3.836471   2.742845   4.216816
    37  H    6.388159   5.058619   5.393664   4.902441   4.248000
    38  H    8.254867   7.051383   8.388038   8.736482   6.772466
    39  H    8.988553   8.042416   8.877147   9.535877   6.959817
    40  H    9.772782   8.657399   9.992312  10.430726   8.321214
    41  H   11.030640   9.873582  10.718371  11.201152   8.534464
    42  H   10.447005   9.092971  10.319612  10.535363   8.381655
    43  H    7.591814   6.552621   6.946387   7.511454   4.715346
    44  H   11.558358  10.277871  10.797848  11.096713   8.386749
    45  H   10.922351   9.765812   9.676950   9.995581   7.106689
    46  O    9.431234   8.716827   7.445972   7.876726   5.013608
    47  H   10.151763   9.535254   8.077406   8.627258   5.598316
    48  H    9.624918   8.857209   7.637258   7.873987   5.440652
    49  Ca   7.755755   6.967265   6.106646   6.695854   3.417836
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553101   0.000000
    38  H    7.313182   6.358359   0.000000
    39  H    8.419915   7.359073   1.783693   0.000000
    40  H    9.076798   8.069431   1.767621   1.768804   0.000000
    41  H    9.613109   7.995138   3.093269   2.535768   2.490727
    42  H    8.670723   7.094778   2.534169   3.092790   2.490566
    43  H    6.210546   4.841287   2.659524   2.740227   4.005245
    44  H    9.155965   6.985840   4.759325   4.716265   5.001470
    45  H    8.156320   5.755643   5.973823   5.947558   6.762179
    46  O    6.753383   4.792532   8.178122   8.190048   9.471714
    47  H    7.667484   5.766547   8.812106   8.656746  10.006862
    48  H    6.622241   4.637975   8.712898   8.881022  10.068084
    49  Ca   5.579546   3.799483   5.988911   6.017271   7.360722
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760824   0.000000
    43  H    3.838893   3.779998   0.000000
    44  H    2.855639   2.924637   4.217786   0.000000
    45  H    4.932664   4.962077   4.249930   2.553431   0.000000
    46  O    8.320145   8.305992   5.641284   6.618375   4.210834
    47  H    8.720660   8.870438   6.234230   6.996036   4.547888
    48  H    8.937286   8.769859   6.268662   7.073790   4.629562
    49  Ca   6.603150   6.574965   3.392251   5.583526   3.817734
                   46         47         48         49
    46  O    0.000000
    47  H    0.979193   0.000000
    48  H    0.978908   1.590971   0.000000
    49  Ca   2.394607   3.058000   3.080590   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.312461   -3.181342   -1.920708
      2          6           0        3.896520   -3.579544   -0.477822
      3          6           0        2.536018   -3.063666   -0.101066
      4          6           0        2.132473   -2.021563    0.719393
      5          7           0        1.344450   -3.578103   -0.630056
      6          6           0        0.286849   -2.862996   -0.141244
      7          7           0        0.726114   -1.892815    0.688262
      8          6           0        3.344789    3.734081   -2.349724
      9          6           0        3.628786    3.451709   -0.849639
     10          6           0        2.402085    3.043944   -0.080993
     11          6           0        1.912387    1.798853    0.279006
     12          7           0        1.448088    3.950616    0.400014
     13          6           0        0.440496    3.262414    1.017654
     14          7           0        0.684410    1.936256    0.965784
     15          6           0       -4.016537    0.156671   -3.536814
     16          6           0       -4.982238    0.011227   -2.341729
     17          6           0       -4.270110   -0.076005   -1.017968
     18          6           0       -2.930442    0.006774   -0.673543
     19          7           0       -4.935754   -0.273380    0.201074
     20          6           0       -4.021276   -0.305392    1.216704
     21          7           0       -2.775974   -0.137684    0.725704
     22          1           0        5.314146   -3.566784   -2.138402
     23          1           0        4.334041   -2.091781   -2.040536
     24          1           0        3.628461   -3.595274   -2.672549
     25          1           0        4.626821   -3.182038    0.235445
     26          1           0        3.926053   -4.672870   -0.374684
     27          1           0        2.758735   -1.387548    1.328637
     28          1           0        1.280790   -4.364188   -1.268011
     29          1           0       -0.742031   -3.067744   -0.394295
     30          1           0        2.935113    2.847826   -2.848290
     31          1           0        4.274053    4.012153   -2.858532
     32          1           0        2.633907    4.559450   -2.480936
     33          1           0        4.370235    2.649108   -0.766523
     34          1           0        4.081778    4.339310   -0.387328
     35          1           0        2.355953    0.836479    0.076664
     36          1           0        1.501843    4.959441    0.307345
     37          1           0       -0.414630    3.738807    1.471607
     38          1           0       -3.415845    1.071349   -3.458516
     39          1           0       -3.340546   -0.704020   -3.613298
     40          1           0       -4.585557    0.215070   -4.469972
     41          1           0       -5.601968   -0.886464   -2.480688
     42          1           0       -5.673772    0.866117   -2.326414
     43          1           0       -2.093378    0.168990   -1.334863
     44          1           0       -5.939591   -0.375044    0.308423
     45          1           0       -4.286295   -0.447728    2.252989
     46          8           0       -0.481428   -0.299936    4.050842
     47          1           0       -0.407287   -1.156901    4.518745
     48          1           0       -0.461524    0.421307    4.712410
     49         20           0       -0.534049   -0.053638    1.669516
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810577      0.1332583      0.1080805
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8770734911 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12414 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999990   -0.002843   -0.000181    0.003468 Ang=  -0.51 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11942819     A.U. after   10 cycles
            NFock= 10  Conv=0.40D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12414 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000023983   -0.000003357    0.000070341
      3        6          -0.000103710    0.000063177   -0.000071805
      4        6           0.000027918    0.000058400   -0.000001487
      5        7           0.000040229   -0.000011075    0.000016338
      6        6          -0.000076456   -0.000023854   -0.000042850
      7        7           0.000106049   -0.000266137    0.000162409
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000012034    0.000095563   -0.000021384
     10        6          -0.000164429   -0.000202685    0.000057591
     11        6           0.000053453   -0.000043322   -0.000013130
     12        7           0.000175376    0.000025500    0.000035718
     13        6          -0.000078043    0.000024236    0.000080150
     14        7          -0.000049894    0.000249301   -0.000160752
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000068964    0.000031910    0.000059462
     17        6           0.000202346   -0.000046030   -0.000241607
     18        6          -0.000178138   -0.000033977   -0.000064886
     19        7           0.000060112    0.000033786    0.000251817
     20        6          -0.000175368   -0.000076799   -0.000064908
     21        7           0.000101611    0.000061846    0.000161419
     22        1          -0.000005413    0.000001301    0.000000692
     23        1           0.000000481    0.000002469    0.000002511
     24        1          -0.000000471    0.000004544   -0.000003321
     25        1          -0.000008449   -0.000012339    0.000001012
     26        1           0.000010253   -0.000005340    0.000000832
     27        1          -0.000003277   -0.000006996    0.000003689
     28        1          -0.000011464   -0.000008262   -0.000015226
     29        1          -0.000000080    0.000014750    0.000003571
     30        1           0.000000237   -0.000008465   -0.000002508
     31        1           0.000001444   -0.000004730   -0.000004631
     32        1          -0.000002693   -0.000007046   -0.000005277
     33        1          -0.000003755    0.000007527    0.000018749
     34        1           0.000009651   -0.000003897   -0.000009753
     35        1          -0.000014127    0.000014239    0.000009153
     36        1          -0.000065435   -0.000006345   -0.000043003
     37        1           0.000022371   -0.000013499    0.000016433
     38        1          -0.000001981    0.000002436    0.000006231
     39        1          -0.000001080    0.000001294    0.000005208
     40        1           0.000003477   -0.000001999   -0.000001507
     41        1           0.000008333   -0.000000836    0.000001498
     42        1           0.000009429   -0.000004101   -0.000007293
     43        1           0.000016419   -0.000010027    0.000013004
     44        1          -0.000008588   -0.000010883   -0.000037378
     45        1           0.000037113    0.000002121    0.000008686
     46        8          -0.000164335    0.000094871    0.000298672
     47        1           0.000077187    0.000000427   -0.000028881
     48        1           0.000067492   -0.000079200    0.000018054
     49       20           0.000109622    0.000097530   -0.000434763
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000434763 RMS     0.000083909

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000271165 RMS     0.000043502
 Search for a local minimum.
 Step number  45 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   41   42   43   44   45
 DE= -1.11D-05 DEPred=-4.75D-06 R= 2.33D+00
 TightC=F SS=  1.41D+00  RLast= 2.02D-01 DXNew= 3.6199D+00 6.0543D-01
 Trust test= 2.33D+00 RLast= 2.02D-01 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00017   0.00093   0.00107   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00275   0.00397   0.00507   0.00790
     Eigenvalues ---    0.01239   0.01421   0.01506   0.01564   0.01686
     Eigenvalues ---    0.01848   0.01862   0.01888   0.01929   0.02003
     Eigenvalues ---    0.02043   0.02254   0.02277   0.02367   0.02737
     Eigenvalues ---    0.02923   0.03379   0.03650   0.03762   0.04006
     Eigenvalues ---    0.04045   0.04126   0.04195   0.04474   0.04755
     Eigenvalues ---    0.05255   0.05328   0.05332   0.05341   0.05351
     Eigenvalues ---    0.05383   0.05405   0.05546   0.05550   0.05573
     Eigenvalues ---    0.07733   0.08810   0.09196   0.09460   0.09479
     Eigenvalues ---    0.09537   0.09974   0.11555   0.11768   0.12867
     Eigenvalues ---    0.12913   0.12977   0.13259   0.15315   0.15612
     Eigenvalues ---    0.15972   0.15987   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16002   0.16005   0.16006
     Eigenvalues ---    0.16008   0.16014   0.16018   0.16038   0.16054
     Eigenvalues ---    0.16128   0.16343   0.16434   0.18079   0.20423
     Eigenvalues ---    0.20957   0.22071   0.22763   0.23249   0.23334
     Eigenvalues ---    0.23445   0.23778   0.24091   0.24478   0.24951
     Eigenvalues ---    0.26857   0.27417   0.27456   0.28103   0.31929
     Eigenvalues ---    0.32015   0.32430   0.33711   0.33720   0.33779
     Eigenvalues ---    0.33794   0.33874   0.33910   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36135   0.36241
     Eigenvalues ---    0.36324   0.36359   0.36409   0.39159   0.39309
     Eigenvalues ---    0.40342   0.42592   0.43005   0.43162   0.45375
     Eigenvalues ---    0.45449   0.45577   0.45601   0.45949   0.46695
     Eigenvalues ---    0.49073   0.49619   0.49956   0.52358   0.52940
     Eigenvalues ---    0.54342   0.54793   0.561271000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-1.22728150D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.45727   -0.29004   -0.70549    0.51273    0.02553
 Iteration  1 RMS(Cart)=  0.01003836 RMS(Int)=  0.00005126
 Iteration  2 RMS(Cart)=  0.00006000 RMS(Int)=  0.00000691
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000691
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00002   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00002   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634  -0.00002   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00002   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348  -0.00002   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00003   0.00000   0.00000   0.00000   4.60240
    R1        2.93577  -0.00002  -0.00001  -0.00004  -0.00004   2.93573
    R2        2.06951   0.00000   0.00001   0.00000   0.00001   2.06953
    R3        2.07179   0.00000  -0.00001   0.00001   0.00000   2.07179
    R4        2.07393   0.00000  -0.00001  -0.00001  -0.00002   2.07392
    R5        2.84028   0.00002   0.00004  -0.00001   0.00003   2.84031
    R6        2.07018   0.00000  -0.00001   0.00001   0.00000   2.07018
    R7        2.07601   0.00000   0.00000   0.00000   0.00000   2.07601
    R8        2.61983  -0.00001   0.00007  -0.00004   0.00002   2.61985
    R9        2.64852   0.00004  -0.00007   0.00009   0.00003   2.64856
   R10        2.66940   0.00003   0.00000  -0.00001  -0.00001   2.66938
   R11        2.03999   0.00000  -0.00001  -0.00001  -0.00001   2.03998
   R12        2.58336   0.00000   0.00010  -0.00005   0.00006   2.58341
   R13        1.91690  -0.00001   0.00000  -0.00001  -0.00001   1.91689
   R14        2.55098  -0.00006  -0.00009  -0.00003  -0.00012   2.55086
   R15        2.03929   0.00000  -0.00001   0.00000  -0.00002   2.03927
   R16        4.60312   0.00021   0.00120   0.00060   0.00180   4.60492
   R17        2.93403   0.00002   0.00008  -0.00002   0.00006   2.93409
   R18        2.07169   0.00001  -0.00001   0.00002   0.00001   2.07169
   R19        2.06987  -0.00001   0.00001  -0.00002  -0.00002   2.06985
   R20        2.07337  -0.00001   0.00000   0.00000   0.00000   2.07337
   R21        2.84207   0.00001   0.00002   0.00000   0.00003   2.84209
   R22        2.07080   0.00000  -0.00002   0.00001  -0.00001   2.07079
   R23        2.07592   0.00000  -0.00001   0.00002   0.00000   2.07592
   R24        2.61825  -0.00001   0.00008  -0.00008  -0.00001   2.61824
   R25        2.64800   0.00008  -0.00016   0.00023   0.00008   2.64807
   R26        2.67145   0.00005   0.00003   0.00011   0.00013   2.67158
   R27        2.03868   0.00000   0.00001   0.00001   0.00001   2.03869
   R28        2.58440  -0.00005   0.00008  -0.00010  -0.00002   2.58438
   R29        1.91712  -0.00001  -0.00001  -0.00001  -0.00002   1.91710
   R30        2.55000  -0.00005  -0.00013  -0.00001  -0.00014   2.54985
   R31        2.03904   0.00000  -0.00001   0.00001  -0.00001   2.03903
   R32        4.60549   0.00015   0.00159   0.00025   0.00183   4.60732
   R33        2.91653  -0.00002  -0.00007   0.00001  -0.00006   2.91647
   R34        2.07319   0.00000   0.00002   0.00001   0.00003   2.07323
   R35        2.07320   0.00000  -0.00003   0.00000  -0.00002   2.07317
   R36        2.06835   0.00000   0.00001   0.00000   0.00000   2.06835
   R37        2.84533  -0.00001  -0.00001  -0.00003  -0.00004   2.84529
   R38        2.07803   0.00001   0.00001  -0.00001   0.00000   2.07804
   R39        2.07809   0.00000   0.00005  -0.00001   0.00004   2.07813
   R40        2.61861   0.00011   0.00019   0.00006   0.00026   2.61887
   R41        2.65108  -0.00017  -0.00031  -0.00011  -0.00042   2.65066
   R42        2.67423  -0.00012  -0.00027  -0.00011  -0.00037   2.67385
   R43        2.03910   0.00000  -0.00004   0.00001  -0.00003   2.03907
   R44        2.58333   0.00011   0.00018   0.00007   0.00025   2.58358
   R45        1.91744   0.00001   0.00000   0.00001   0.00001   1.91745
   R46        2.54937  -0.00002  -0.00003   0.00003   0.00000   2.54937
   R47        2.03914  -0.00001  -0.00001  -0.00001  -0.00002   2.03911
   R48        4.59948   0.00002   0.00128  -0.00048   0.00080   4.60029
   R49        1.85041  -0.00001  -0.00002   0.00003   0.00000   1.85041
   R50        1.84987  -0.00008  -0.00010  -0.00003  -0.00013   1.84974
   R51        4.52515  -0.00027  -0.00297  -0.00075  -0.00372   4.52143
    A1        1.91697   0.00000  -0.00004   0.00003  -0.00001   1.91696
    A2        1.94069   0.00000   0.00003  -0.00003   0.00000   1.94069
    A3        1.95274   0.00000  -0.00006   0.00001  -0.00005   1.95269
    A4        1.88604   0.00000   0.00000  -0.00001  -0.00001   1.88603
    A5        1.87668   0.00000   0.00006   0.00001   0.00007   1.87675
    A6        1.88833   0.00000   0.00001  -0.00001   0.00000   1.88833
    A7        1.96838   0.00002   0.00006  -0.00014  -0.00009   1.96828
    A8        1.91052  -0.00001   0.00003   0.00001   0.00003   1.91055
    A9        1.91250   0.00000  -0.00007   0.00004  -0.00002   1.91248
   A10        1.89197   0.00000   0.00001   0.00014   0.00015   1.89213
   A11        1.92026  -0.00002  -0.00004  -0.00002  -0.00006   1.92019
   A12        1.85675   0.00000   0.00001  -0.00002  -0.00001   1.85674
   A13        2.30478   0.00011  -0.00007   0.00030   0.00022   2.30500
   A14        2.15194  -0.00007   0.00005  -0.00026  -0.00020   2.15174
   A15        1.82534  -0.00003   0.00001  -0.00005  -0.00005   1.82529
   A16        1.92332   0.00001  -0.00004   0.00002  -0.00002   1.92330
   A17        2.22258  -0.00001   0.00009  -0.00003   0.00006   2.22264
   A18        2.13706   0.00000  -0.00005   0.00001  -0.00004   2.13702
   A19        1.90792   0.00001   0.00001   0.00003   0.00004   1.90796
   A20        2.18361  -0.00001   0.00004  -0.00008  -0.00004   2.18357
   A21        2.19161   0.00000  -0.00005   0.00005   0.00000   2.19161
   A22        1.92189   0.00000  -0.00003  -0.00002  -0.00006   1.92183
   A23        2.15857   0.00001   0.00001   0.00007   0.00009   2.15866
   A24        2.20272  -0.00001   0.00002  -0.00005  -0.00003   2.20269
   A25        1.84627   0.00001   0.00006   0.00002   0.00009   1.84636
   A26        2.18340  -0.00015  -0.00024   0.00058   0.00033   2.18373
   A27        2.24188   0.00015   0.00006  -0.00075  -0.00067   2.24121
   A28        1.93983  -0.00001   0.00005  -0.00004   0.00001   1.93985
   A29        1.91750   0.00000  -0.00004   0.00002  -0.00001   1.91748
   A30        1.95074  -0.00001  -0.00010   0.00006  -0.00004   1.95070
   A31        1.88706   0.00000   0.00001   0.00001   0.00003   1.88708
   A32        1.88771   0.00001   0.00008  -0.00004   0.00003   1.88774
   A33        1.87880   0.00001   0.00000  -0.00001  -0.00001   1.87879
   A34        1.97567  -0.00003  -0.00011   0.00009  -0.00001   1.97566
   A35        1.90736  -0.00001   0.00003  -0.00001   0.00002   1.90738
   A36        1.91249   0.00002  -0.00009   0.00004  -0.00005   1.91244
   A37        1.89076   0.00003   0.00007   0.00002   0.00009   1.89085
   A38        1.91806   0.00000   0.00005  -0.00015  -0.00010   1.91796
   A39        1.85548   0.00000   0.00005   0.00001   0.00006   1.85554
   A40        2.29792   0.00019   0.00004   0.00050   0.00053   2.29845
   A41        2.15953  -0.00016  -0.00007  -0.00039  -0.00045   2.15908
   A42        1.82517  -0.00004   0.00002  -0.00011  -0.00009   1.82508
   A43        1.92399   0.00000  -0.00007   0.00006  -0.00001   1.92398
   A44        2.22382  -0.00002  -0.00002  -0.00008  -0.00011   2.22372
   A45        2.13527   0.00002   0.00010   0.00003   0.00012   2.13539
   A46        1.90818   0.00003   0.00003   0.00006   0.00009   1.90827
   A47        2.18461  -0.00003   0.00006  -0.00013  -0.00006   2.18455
   A48        2.19038   0.00000  -0.00010   0.00006  -0.00004   2.19034
   A49        1.92199   0.00000  -0.00002  -0.00001  -0.00004   1.92195
   A50        2.15522   0.00001  -0.00008   0.00008   0.00001   2.15522
   A51        2.20598  -0.00002   0.00010  -0.00008   0.00003   2.20601
   A52        1.84545   0.00001   0.00005  -0.00001   0.00004   1.84549
   A53        2.08887  -0.00015  -0.00191   0.00005  -0.00188   2.08699
   A54        2.34754   0.00014   0.00183   0.00000   0.00186   2.34940
   A55        1.94540   0.00001   0.00005   0.00004   0.00009   1.94549
   A56        1.94507   0.00001   0.00004   0.00000   0.00004   1.94511
   A57        1.91762  -0.00001  -0.00007  -0.00001  -0.00008   1.91754
   A58        1.89831  -0.00001  -0.00001  -0.00001  -0.00002   1.89828
   A59        1.87655   0.00000  -0.00011  -0.00004  -0.00015   1.87640
   A60        1.87838   0.00000   0.00010   0.00002   0.00011   1.87849
   A61        1.97176  -0.00001   0.00012  -0.00014  -0.00001   1.97175
   A62        1.90892   0.00000   0.00010  -0.00001   0.00008   1.90899
   A63        1.90816   0.00001  -0.00010   0.00007  -0.00003   1.90814
   A64        1.90747   0.00000   0.00007   0.00001   0.00008   1.90755
   A65        1.90733   0.00000  -0.00006   0.00004  -0.00002   1.90731
   A66        1.85666  -0.00001  -0.00014   0.00004  -0.00010   1.85656
   A67        2.30812  -0.00011  -0.00032  -0.00023  -0.00054   2.30758
   A68        2.15041   0.00008   0.00029   0.00014   0.00042   2.15084
   A69        1.82465   0.00002   0.00003   0.00008   0.00011   1.82476
   A70        1.92324  -0.00001  -0.00006  -0.00002  -0.00008   1.92316
   A71        2.22260  -0.00002   0.00001  -0.00005  -0.00004   2.22256
   A72        2.13727   0.00003   0.00006   0.00006   0.00012   2.13740
   A73        1.90866  -0.00002   0.00003  -0.00009  -0.00006   1.90860
   A74        2.18395   0.00005   0.00011   0.00014   0.00025   2.18419
   A75        2.19058  -0.00003  -0.00014  -0.00004  -0.00019   2.19039
   A76        1.92217  -0.00001  -0.00012   0.00004  -0.00008   1.92209
   A77        2.15590  -0.00003  -0.00012  -0.00012  -0.00024   2.15566
   A78        2.20512   0.00004   0.00024   0.00007   0.00031   2.20543
   A79        1.84606   0.00001   0.00012  -0.00001   0.00011   1.84617
   A80        2.07195   0.00002   0.00144   0.00001   0.00147   2.07342
   A81        2.36517  -0.00004  -0.00156   0.00000  -0.00158   2.36358
   A82        1.89688  -0.00003  -0.00017  -0.00007  -0.00027   1.89661
   A83        2.17350   0.00000   0.00044  -0.00066  -0.00025   2.17326
   A84        2.21023   0.00003   0.00016   0.00086   0.00100   2.21123
   A85        1.81473   0.00005   0.00012  -0.00036  -0.00026   1.81447
   A86        1.86946  -0.00008  -0.00228  -0.00064  -0.00291   1.86655
   A87        1.88764  -0.00006  -0.00284  -0.00085  -0.00368   1.88397
   A88        1.95707   0.00006   0.00330   0.00014   0.00346   1.96053
   A89        1.93922  -0.00005   0.00243   0.00125   0.00367   1.94289
   A90        1.98483   0.00007  -0.00112   0.00026  -0.00090   1.98394
    D1        3.12581   0.00000  -0.00012   0.00010  -0.00002   3.12579
    D2        1.01801  -0.00001  -0.00020   0.00001  -0.00018   1.01783
    D3       -1.01198   0.00000  -0.00018   0.00000  -0.00018  -1.01216
    D4        1.03906   0.00001  -0.00012   0.00011   0.00000   1.03905
    D5       -1.06874  -0.00001  -0.00019   0.00003  -0.00016  -1.06891
    D6       -3.09873   0.00000  -0.00018   0.00001  -0.00016  -3.09890
    D7       -1.07464   0.00001  -0.00011   0.00014   0.00003  -1.07461
    D8        3.10075   0.00000  -0.00018   0.00005  -0.00013   3.10062
    D9        1.07076   0.00000  -0.00017   0.00004  -0.00013   1.07063
   D10       -1.83015   0.00001   0.00246   0.00060   0.00306  -1.82708
   D11        1.25218   0.00001   0.00223   0.00009   0.00232   1.25451
   D12        0.28821   0.00001   0.00254   0.00062   0.00316   0.29136
   D13       -2.91264   0.00001   0.00231   0.00010   0.00241  -2.91023
   D14        2.31198   0.00000   0.00253   0.00067   0.00320   2.31518
   D15       -0.88888   0.00001   0.00231   0.00015   0.00246  -0.88642
   D16        3.08369   0.00000  -0.00021  -0.00032  -0.00054   3.08314
   D17       -0.08025  -0.00001  -0.00046  -0.00006  -0.00053  -0.08078
   D18       -0.00673   0.00000  -0.00002   0.00013   0.00010  -0.00663
   D19        3.11252  -0.00001  -0.00027   0.00039   0.00012   3.11264
   D20       -3.09338   0.00000   0.00035   0.00012   0.00047  -3.09291
   D21        0.05822   0.00000   0.00044   0.00041   0.00084   0.05907
   D22        0.00276   0.00000   0.00018  -0.00027  -0.00009   0.00267
   D23       -3.12882   0.00001   0.00026   0.00002   0.00028  -3.12854
   D24        0.00825   0.00000  -0.00014   0.00005  -0.00008   0.00816
   D25       -2.98143  -0.00002   0.00054   0.00109   0.00161  -2.97982
   D26       -3.11230   0.00001   0.00009  -0.00019  -0.00010  -3.11240
   D27        0.18121  -0.00002   0.00077   0.00084   0.00160   0.18281
   D28        0.00237   0.00000  -0.00028   0.00032   0.00004   0.00241
   D29       -3.13483  -0.00001   0.00000  -0.00005  -0.00006  -3.13489
   D30        3.13390  -0.00001  -0.00036   0.00002  -0.00033   3.13356
   D31       -0.00330  -0.00001  -0.00009  -0.00034  -0.00044  -0.00374
   D32       -0.00638   0.00000   0.00025  -0.00022   0.00003  -0.00635
   D33        2.97645  -0.00001  -0.00044  -0.00115  -0.00162   2.97483
   D34        3.13068   0.00001  -0.00003   0.00015   0.00013   3.13081
   D35       -0.16968  -0.00001  -0.00072  -0.00077  -0.00151  -0.17119
   D36        0.79524  -0.00005  -0.00271  -0.00081  -0.00353   0.79171
   D37        2.86993   0.00000   0.00008  -0.00112  -0.00104   2.86889
   D38       -1.26733   0.00000  -0.00426  -0.00167  -0.00593  -1.27325
   D39       -2.15931  -0.00006  -0.00190   0.00036  -0.00155  -2.16086
   D40       -0.08462  -0.00001   0.00089   0.00005   0.00095  -0.08367
   D41        2.06131   0.00000  -0.00344  -0.00051  -0.00394   2.05737
   D42       -1.04043  -0.00001  -0.00022   0.00005  -0.00016  -1.04060
   D43        1.06844   0.00000  -0.00018   0.00013  -0.00004   1.06839
   D44        3.09510   0.00001  -0.00014   0.00015   0.00001   3.09511
   D45       -3.12825  -0.00001  -0.00024   0.00005  -0.00019  -3.12845
   D46       -1.01938   0.00000  -0.00020   0.00013  -0.00008  -1.01946
   D47        1.00728   0.00001  -0.00016   0.00015  -0.00002   1.00726
   D48        1.07048  -0.00001  -0.00016   0.00001  -0.00014   1.07033
   D49       -3.10384   0.00000  -0.00012   0.00009  -0.00003  -3.10387
   D50       -1.07718   0.00000  -0.00008   0.00011   0.00003  -1.07715
   D51        1.69928  -0.00001   0.00012   0.00387   0.00398   1.70326
   D52       -1.40084   0.00001   0.00066   0.00380   0.00446  -1.39638
   D53       -0.41896   0.00000   0.00009   0.00381   0.00391  -0.41506
   D54        2.76411   0.00002   0.00064   0.00374   0.00438   2.76849
   D55       -2.43934  -0.00001  -0.00004   0.00387   0.00384  -2.43550
   D56        0.74373   0.00000   0.00051   0.00380   0.00431   0.74805
   D57       -3.10566   0.00001   0.00043  -0.00053  -0.00011  -3.10577
   D58        0.02099   0.00001   0.00071  -0.00013   0.00058   0.02157
   D59        0.00029  -0.00001  -0.00004  -0.00048  -0.00053  -0.00023
   D60        3.12694  -0.00001   0.00024  -0.00008   0.00016   3.12710
   D61        3.11011   0.00000  -0.00029   0.00030   0.00001   3.11013
   D62       -0.03674  -0.00003  -0.00109  -0.00050  -0.00159  -0.03833
   D63        0.00053   0.00000   0.00013   0.00023   0.00036   0.00090
   D64        3.13687  -0.00002  -0.00067  -0.00057  -0.00124   3.13563
   D65       -0.00101   0.00001  -0.00006   0.00056   0.00050  -0.00051
   D66        3.09292  -0.00001  -0.00013   0.00119   0.00107   3.09399
   D67       -3.12856   0.00001  -0.00032   0.00018  -0.00014  -3.12870
   D68       -0.03462  -0.00001  -0.00039   0.00081   0.00042  -0.03420
   D69       -0.00121   0.00000  -0.00017   0.00011  -0.00006  -0.00128
   D70        3.14121   0.00001  -0.00021   0.00007  -0.00014   3.14107
   D71       -3.13752   0.00003   0.00063   0.00091   0.00154  -3.13598
   D72        0.00490   0.00004   0.00059   0.00088   0.00147   0.00637
   D73        0.00134   0.00000   0.00014  -0.00040  -0.00026   0.00108
   D74       -3.08218   0.00002   0.00040  -0.00118  -0.00078  -3.08297
   D75       -3.14111  -0.00001   0.00018  -0.00036  -0.00018  -3.14130
   D76        0.05855   0.00001   0.00044  -0.00114  -0.00071   0.05784
   D77       -0.10881   0.00001   0.00906  -0.00251   0.00655  -0.10225
   D78       -2.12250   0.00005   0.01013  -0.00162   0.00850  -2.11400
   D79        1.91787  -0.00005   0.00694  -0.00311   0.00382   1.92169
   D80        2.96844  -0.00002   0.00885  -0.00165   0.00721   2.97565
   D81        0.95475   0.00003   0.00991  -0.00076   0.00916   0.96390
   D82       -1.28806  -0.00008   0.00673  -0.00225   0.00447  -1.28359
   D83       -1.06356   0.00000  -0.00022  -0.00018  -0.00040  -1.06396
   D84        3.09093   0.00000  -0.00046  -0.00008  -0.00054   3.09038
   D85        1.06441   0.00000  -0.00029  -0.00017  -0.00045   1.06396
   D86        1.06089   0.00000  -0.00017  -0.00015  -0.00033   1.06056
   D87       -1.06781   0.00000  -0.00041  -0.00006  -0.00047  -1.06828
   D88       -3.09432   0.00000  -0.00024  -0.00015  -0.00038  -3.09471
   D89        3.14129   0.00000  -0.00007  -0.00014  -0.00021   3.14108
   D90        1.01259   0.00000  -0.00031  -0.00005  -0.00036   1.01223
   D91       -1.01392   0.00000  -0.00013  -0.00013  -0.00026  -1.01419
   D92        0.05593  -0.00001   0.00496   0.00131   0.00627   0.06220
   D93       -3.08878   0.00000   0.00408   0.00207   0.00615  -3.08263
   D94        2.18544   0.00000   0.00521   0.00120   0.00641   2.19185
   D95       -0.95927   0.00000   0.00433   0.00196   0.00630  -0.95297
   D96       -2.07251  -0.00001   0.00504   0.00128   0.00632  -2.06619
   D97        1.06597  -0.00001   0.00416   0.00204   0.00621   1.07217
   D98        3.13980  -0.00002  -0.00018  -0.00078  -0.00096   3.13884
   D99        0.01113  -0.00001  -0.00122   0.00020  -0.00102   0.01011
   D100       0.00090  -0.00003   0.00058  -0.00144  -0.00085   0.00004
   D101      -3.12777  -0.00001  -0.00046  -0.00046  -0.00091  -3.12869
   D102      -3.13982   0.00001   0.00028   0.00034   0.00062  -3.13920
   D103       0.00067   0.00001   0.00039   0.00003   0.00042   0.00109
   D104      -0.00061   0.00002  -0.00040   0.00093   0.00053  -0.00008
   D105       3.13988   0.00001  -0.00029   0.00062   0.00033   3.14021
   D106      -0.00086   0.00003  -0.00055   0.00143   0.00087   0.00001
   D107       3.13563   0.00001   0.00049  -0.00023   0.00026   3.13589
   D108       3.12856   0.00001   0.00042   0.00050   0.00093   3.12948
   D109      -0.01814   0.00000   0.00147  -0.00115   0.00032  -0.01783
   D110       0.00009   0.00000   0.00007  -0.00007   0.00000   0.00009
   D111      -3.13975  -0.00001   0.00054  -0.00040   0.00014  -3.13961
   D112      -3.14039   0.00001  -0.00005   0.00025   0.00020  -3.14019
   D113       0.00295   0.00000   0.00043  -0.00009   0.00034   0.00329
   D114       0.00046  -0.00002   0.00029  -0.00081  -0.00052  -0.00007
   D115      -3.13475   0.00000  -0.00104   0.00126   0.00023  -3.13452
   D116       3.14024  -0.00001  -0.00020  -0.00046  -0.00067   3.13957
   D117       0.00504   0.00001  -0.00154   0.00161   0.00008   0.00512
   D118      -1.06497  -0.00006  -0.00341  -0.00531  -0.00870  -1.07368
   D119       0.91518  -0.00002  -0.00288  -0.00603  -0.00892   0.90625
   D120       3.13373   0.00003   0.00234  -0.00397  -0.00163   3.13211
   D121       2.06961  -0.00007  -0.00196  -0.00758  -0.00953   2.06008
   D122      -2.23343  -0.00004  -0.00143  -0.00831  -0.00975  -2.24318
   D123      -0.01487   0.00001   0.00380  -0.00625  -0.00245  -0.01733
   D124      -0.50761  -0.00001   0.01988   0.00314   0.02301  -0.48460
   D125      -2.48887  -0.00001   0.02008   0.00338   0.02347  -2.46540
   D126       1.56650  -0.00011   0.01441   0.00192   0.01633   1.58283
   D127       2.54810   0.00007   0.02630   0.00525   0.03155   2.57965
   D128       0.56684   0.00006   0.02650   0.00550   0.03201   0.59885
   D129      -1.66098  -0.00003   0.02083   0.00403   0.02487  -1.63611
         Item               Value     Threshold  Converged?
 Maximum Force            0.000271     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.055648     0.001800     NO 
 RMS     Displacement     0.010036     0.001200     NO 
 Predicted change in Energy=-1.815136D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.339096   -3.173610    1.614607
      3          6           0       -2.085921   -2.769963    0.889551
      4          6           0       -1.843530   -1.813975   -0.084790
      5          7           0       -0.826372   -3.318785    1.166476
      6          6           0        0.115214   -2.705699    0.387722
      7          7           0       -0.465685   -1.770214   -0.393011
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.692706    3.829136    1.341008
     10          6           0       -1.702358    3.297559    0.341724
     11          6           0       -1.360260    2.004059   -0.018104
     12          7           0       -0.857686    4.111722   -0.424636
     13          6           0       -0.054142    3.324929   -1.202830
     14          7           0       -0.328468    2.021965   -0.984409
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.875002   -0.012046    1.065688
     17          6           0        4.866864   -0.151958   -0.043862
     18          6           0        3.489056   -0.005971   -0.073989
     19          7           0        5.214799   -0.485495   -1.361121
     20          6           0        4.085312   -0.532572   -2.130020
     21          7           0        3.001186   -0.244520   -1.380564
     22          1           0       -4.321219   -2.955107    3.552377
     23          1           0       -3.330657   -1.553448    3.105202
     24          1           0       -2.559695   -3.047808    3.679884
     25          1           0       -4.200146   -2.784802    1.060063
     26          1           0       -3.438290   -4.267700    1.613672
     27          1           0       -2.568172   -1.186283   -0.581016
     28          1           0       -0.647511   -4.061373    1.833955
     29          1           0        1.164876   -2.955208    0.409836
     30          1           0       -1.559789    3.341358    3.162875
     31          1           0       -2.814938    4.575039    3.389141
     32          1           0       -1.295797    5.001018    2.587332
     33          1           0       -3.460138    3.064535    1.506063
     34          1           0       -3.212102    4.702723    0.924062
     35          1           0       -1.778580    1.085455    0.362748
     36          1           0       -0.850374    5.126036   -0.407366
     37          1           0        0.684659    3.718237   -1.883813
     38          1           0        4.664187    1.221458    2.421149
     39          1           0        4.551588   -0.529841    2.740218
     40          1           0        6.002196    0.370763    3.202327
     41          1           0        6.471367   -0.933476    1.133086
     42          1           0        6.578992    0.795346    0.816983
     43          1           0        2.841055    0.260993    0.746455
     44          1           0        6.158604   -0.662358   -1.689012
     45          1           0        4.090594   -0.770684   -3.182459
     46          8           0       -0.013773   -0.499982   -4.058731
     47          1           0       -0.248234   -1.380566   -4.417094
     48          1           0       -0.135592    0.167838   -4.763930
     49         20           0        0.606282   -0.082356   -1.785885
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553522   0.000000
     3  C    2.545638   1.503026   0.000000
     4  C    3.613730   2.640697   1.386365   0.000000
     5  N    3.261597   2.556498   1.401555   2.205613   0.000000
     6  C    4.413075   3.695463   2.258530   2.203433   1.367083
     7  N    4.617507   3.775784   2.295567   1.412576   2.227143
     8  C    6.995964   7.572727   7.209692   6.638451   7.778183
     9  C    6.741090   7.037836   6.642297   5.882066   7.389616
    10  C    6.756831   6.795232   6.104265   5.131240   6.724847
    11  C    5.942336   5.778391   4.913421   3.849075   5.479136
    12  N    8.020706   7.961908   7.112892   6.016749   7.599016
    13  C    8.066804   7.807681   6.756766   5.555200   7.095694
    14  N    6.901638   6.543147   5.437182   4.221275   5.779085
    15  C    9.117364   9.271928   8.072288   7.792356   7.155167
    16  C    9.834748   9.756864   8.426946   8.009137   7.473492
    17  C    9.167514   8.900488   7.487752   6.913274   6.626209
    18  C    8.008989   7.714205   6.296700   5.630761   5.580001
    19  N    9.914953   9.447224   7.974009   7.294784   7.135266
    20  C    9.347196   8.724629   7.225499   6.401259   6.538693
    21  N    8.149227   7.599329   6.116367   5.254854   5.530707
    22  H    1.095146   2.183406   3.481592   4.546440   4.247204
    23  H    1.096345   2.201561   2.817515   3.529231   3.625813
    24  H    1.097471   2.211032   2.843874   4.025917   3.065136
    25  H    2.178955   1.095490   2.121142   2.794072   3.417428
    26  H    2.182663   1.098578   2.143938   3.383608   2.814701
    27  H    4.021869   3.060156   2.214312   1.079511   3.261160
    28  H    3.321014   2.842687   2.151433   3.187921   1.014375
    29  H    5.281669   4.667434   3.291219   3.255391   2.160962
    30  H    6.261753   6.928772   6.541641   6.099615   6.991496
    31  H    7.252297   7.966510   7.792848   7.336984   8.438429
    32  H    7.944113   8.482088   7.993429   7.340598   8.453302
    33  H    5.924870   6.240264   6.025772   5.379972   6.913669
    34  H    7.661218   7.907566   7.557149   6.734844   8.372279
    35  H    4.886542   4.705529   3.903361   2.934485   4.577118
    36  H    8.887637   8.897542   8.096627   7.018131   8.590259
    37  H    9.037919   8.713617   7.580528   6.342995   7.817106
    38  H    8.954248   9.166225   7.990068   7.605522   7.234241
    39  H    8.220484   8.397584   7.245664   7.108249   6.259179
    40  H    9.860725  10.116481   8.979461   8.782575   8.024138
    41  H   10.190506  10.074486   8.755522   8.449616   7.677747
    42  H   10.780766  10.712483   9.370027   8.863443   8.478657
    43  H    7.255524   7.123514   5.786385   5.190548   5.142104
    44  H   10.849521  10.364680   8.891747   8.242201   8.000018
    45  H    9.927920   9.164398   7.663401   6.774794   7.041492
    46  O    8.177796   7.098790   5.825127   4.568018   5.992391
    47  H    8.221014   7.010695   5.785153   4.636988   5.938618
    48  H    8.941198   7.881209   6.663056   5.360876   6.914003
    49  Ca   6.792892   6.056832   4.650714   3.448739   4.609056
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349859   0.000000
     8  C    7.604314   6.914641   0.000000
     9  C    7.176157   6.270499   1.552653   0.000000
    10  C    6.272543   5.267971   2.551916   1.503972   0.000000
    11  C    4.952125   3.896917   3.566661   2.636949   1.385514
    12  N    6.934241   5.895069   3.344964   2.562158   1.401300
    13  C    6.239151   5.175486   4.470472   3.699642   2.258985
    14  N    4.942713   3.840469   4.616288   3.776646   2.296376
    15  C    6.263460   6.678591   8.270198   8.747119   7.842322
    16  C    6.394572   6.739678   9.122910   9.393407   8.300240
    17  C    5.411657   5.583613   8.621645   8.655291   7.429840
    18  C    4.345632   4.342154   7.489755   7.411103   6.167407
    19  N    5.830397   5.903866   9.552478   9.404583   8.065869
    20  C    5.179110   5.025985   9.132645   8.775765   7.367262
    21  N    4.184862   3.914358   7.871401   7.511460   6.134813
    22  H    5.455198   5.642269   7.564288   7.319027   7.500837
    23  H    4.537225   4.526869   5.917206   5.700137   5.815533
    24  H    4.255644   4.754535   7.340016   7.265011   7.220943
    25  H    4.368139   4.133645   7.499151   6.789365   6.614384
    26  H    4.070650   4.370423   8.658225   8.135662   7.865396
    27  H    3.232282   2.190155   6.336003   5.372533   4.658961
    28  H    2.123956   3.200288   8.431878   8.166147   7.582436
    29  H    1.079135   2.169678   8.177724   7.859729   6.879154
    30  H    6.861051   6.322148   1.096292   2.200142   2.825090
    31  H    8.402586   7.751510   1.095318   2.183154   3.486623
    32  H    8.137735   7.444536   1.097181   2.208616   2.847775
    33  H    6.879639   5.995667   2.176090   1.095814   2.121267
    34  H    8.139005   7.153768   2.181836   1.098531   2.143112
    35  H    4.237916   3.232601   3.910276   3.052933   2.213516
    36  H    7.930990   6.906986   3.454158   2.851833   2.151823
    37  H    6.837478   5.802489   5.358540   4.671013   3.290568
    38  H    6.344331   6.571543   7.350272   7.879756   7.011925
    39  H    5.472660   6.043895   8.122852   8.569612   7.714506
    40  H    7.214096   7.703487   8.930428   9.540763   8.724066
    41  H    6.640559   7.152048  10.071827  10.329857   9.237840
    42  H    7.363559   7.594317   9.465068   9.769487   8.664162
    43  H    4.044769   4.044590   6.579078   6.611176   5.479703
    44  H    6.708996   6.840187  10.502805  10.377872   9.033247
    45  H    5.682792   5.435049   9.851907   9.361264   7.907513
    46  O    4.965156   3.905793   8.484586   7.421261   6.052821
    47  H    4.997432   4.048747   9.226647   8.140772   6.829764
    48  H    5.904206   4.792697   8.700338   7.564007   6.190123
    49  Ca   3.442041   2.436817   6.750876   5.996711   4.613065
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204562   0.000000
    13  C    2.203229   1.367593   0.000000
    14  N    1.413741   2.227218   1.349324   0.000000
    15  C    7.237414   7.738461   7.099113   6.752034   0.000000
    16  C    7.588695   8.034651   7.171912   6.842743   1.543327
    17  C    6.589852   7.148037   6.135817   5.709820   2.542194
    18  C    5.249687   5.997709   4.992337   4.417565   3.065600
    19  N    7.157722   7.673753   6.504316   6.095661   3.872940
    20  C    6.367805   6.993642   5.733679   5.226809   4.775546
    21  N    5.092605   5.897587   4.701871   4.047282   4.448502
    22  H    6.790356   8.817753   8.958727   7.829160  10.142512
    23  H    5.127705   7.118251   7.286511   6.206580   8.776922
    24  H    6.374568   8.426315   8.410140   7.241312   8.558366
    25  H    5.671031   7.806307   7.722619   6.501906  10.007240
    26  H    6.805576   9.001607   8.776853   7.482039   9.820007
    27  H    3.457485   5.569477   5.201733   3.933428   8.485622
    28  H    6.381818   8.482033   8.008221   6.712076   7.328725
    29  H    5.581557   7.397878   6.597486   5.380172   5.573530
    30  H    3.456415   3.735860   4.618076   4.522932   7.480522
    31  H    4.509473   4.311659   5.501906   5.641690   9.166583
    32  H    3.971676   3.170922   4.326236   4.750560   8.053343
    33  H    2.803066   3.405430   4.359668   4.134823   9.169437
    34  H    3.405845   2.776967   4.049036   4.375394   9.646748
    35  H    1.078829   3.259802   3.231092   2.189682   7.349670
    36  H    3.187201   1.014487   2.123849   3.200097   8.276426
    37  H    3.255913   2.159364   1.079007   2.170874   7.149104
    38  H    6.546479   6.851511   6.310345   6.096330   1.097104
    39  H    6.998495   7.798760   7.184680   6.648271   1.097075
    40  H    8.200280   8.614384   8.050574   7.767402   1.094522
    41  H    8.443266   9.033025   8.134666   7.710783   2.171924
    42  H    8.074038   8.236756   7.380847   7.243108   2.171328
    43  H    4.612361   5.466283   4.644307   4.017809   2.922976
    44  H    8.150769   8.580140   7.398178   7.055789   4.332136
    45  H    6.886520   7.478566   6.154008   5.670840   5.827069
    46  O    4.940639   5.931833   4.773651   3.988823   8.381145
    47  H    5.660689   6.817358   5.701828   4.833940   8.926769
    48  H    5.233965   5.908055   4.759757   4.214234   8.977567
    49  Ca   3.368303   4.646126   3.519333   2.438091   6.268803
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505662   0.000000
    18  C    2.644170   1.385848   0.000000
    19  N    2.559184   1.402668   2.205638   0.000000
    20  C    3.699526   2.260032   2.204562   1.367174   0.000000
    21  N    3.781139   2.296975   1.414942   2.226776   1.349069
    22  H   10.899915  10.257263   9.102106  11.008046  10.432070
    23  H    9.554040   8.892701   7.681825   9.701205   9.134896
    24  H    9.337771   8.798068   7.741558   9.613529   9.178100
    25  H   10.449728   9.505851   8.254200   9.989502   9.159585
    26  H   10.254183   9.416068   8.306543   9.901031   9.196249
    27  H    8.682031   7.525831   6.191949   7.853300   6.862624
    28  H    7.715598   7.015558   6.098994   7.573776   7.110917
    29  H    5.592641   4.665701   3.786014   5.063363   4.566069
    30  H    8.421379   7.986758   6.868242   9.000355   8.653857
    31  H   10.097269   9.650912   8.527559  10.613702  10.205993
    32  H    8.880685   8.453091   7.419393   9.385093   9.046014
    33  H    9.838908   9.060191   7.759888   9.801938   9.115596
    34  H   10.238386   9.474940   8.250662  10.156394   9.486199
    35  H    7.763758   6.771886   5.397216   7.372039   6.573973
    36  H    8.590719   7.789491   6.728988   8.317767   7.703789
    37  H    7.039476   5.987877   5.000983   6.202156   5.449260
    38  H    2.196560   2.829069   3.018812   4.185980   4.911706
    39  H    2.196266   2.827241   3.053387   4.154852   4.892508
    40  H    2.174384   3.478500   4.146329   4.709377   5.737978
    41  H    1.099649   2.137851   3.348354   2.828554   4.062247
    42  H    1.099699   2.137714   3.314158   2.871535   4.082479
    43  H    3.062890   2.213376   1.079030   3.260948   3.232960
    44  H    2.844593   2.153049   3.188358   1.014672   2.123646
    45  H    4.669732   3.291840   3.257180   2.159269   1.079052
    46  O    7.821472   6.329369   5.328417   5.883475   4.530286
    47  H    8.332332   6.840969   5.892318   6.323358   4.972868
    48  H    8.375204   6.885193   5.929910   6.374374   5.024349
    49  Ca   5.991312   4.603482   3.353626   4.645576   3.524879
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.235735   0.000000
    23  H    7.869411   1.773648   0.000000
    24  H    8.024335   1.768564   1.777007   0.000000
    25  H    8.016788   2.501058   2.540638   3.102211   0.000000
    26  H    8.162002   2.502208   3.098938   2.555250   1.756672
    27  H    5.704731   4.825645   3.782115   4.649798   2.812782
    28  H    6.181787   4.203919   3.886520   2.844507   3.853539
    29  H    3.731675   6.322405   5.425840   4.957239   5.406967
    30  H    7.369115   6.886413   5.205615   6.487569   6.994508
    31  H    8.933395   7.681056   6.156699   7.632658   7.842874
    32  H    7.856459   8.566470   6.882577   8.220383   8.449070
    33  H    7.812245   6.415992   4.888740   6.549583   5.912806
    34  H    8.269913   8.171936   6.626545   8.251722   7.553659
    35  H    5.258720   5.741506   4.110208   5.356995   4.618347
    36  H    6.680157   9.645269   7.943893   9.297264   8.715256
    37  H    4.617684   9.957133   8.294799   9.341302   8.649697
    38  H    4.400874   9.973008   8.490321   8.485017   9.822376
    39  H    4.412029   9.234079   7.956807   7.602202   9.192422
    40  H    5.512488  10.851582   9.529646   9.231504  10.891954
    41  H    4.339960  11.243659  10.017649   9.618558  10.831156
    42  H    4.325648  11.847484  10.438100  10.318994  11.360738
    43  H    2.192122   8.337545   6.851708   6.980062   7.678133
    44  H    3.199846  11.939662  10.668861  10.513046  10.925469
    45  H    2.170365  10.994922   9.758195   9.823614   9.528486
    46  O    4.040770   9.083540   7.964512   8.535766   6.996297
    47  H    4.590190   9.087401   8.131184   8.583915   6.898459
    48  H    4.632125   9.820043   8.665709   9.354927   7.691397
    49  Ca   2.434368   7.812170   6.448746   6.977961   6.205191
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.881867   0.000000
    28  H    2.807052   4.217484   0.000000
    29  H    4.935685   4.248121   2.556650   0.000000
    30  H    7.989153   5.960964   7.576194   7.392549   0.000000
    31  H    9.040736   7.001133   9.039025   9.023292   1.774419
    32  H    9.562815   7.066828   9.116731   8.608016   1.776348
    33  H    7.333058   4.818812   7.667917   7.670057   2.536332
    34  H    8.999734   6.112307   9.176841   8.835512   3.097698
    35  H    5.742449   2.583591   5.471162   4.999311   3.602455
    36  H    9.951090   6.544185   9.459025   8.368725   4.054006
    37  H    9.643978   6.027645   8.724610   7.072928   5.536122
    38  H    9.820031   8.192511   7.514468   5.808193   6.616798
    39  H    8.892629   7.883686   6.350092   4.773145   7.246638
    40  H   10.637760   9.496804   8.107705   6.500751   8.124630
    41  H   10.466581   9.204093   7.807264   5.724451   9.321681
    42  H   11.252337   9.463185   8.766088   6.598870   8.844499
    43  H    7.790462   5.754696   5.659999   3.642367   5.890260
    44  H   10.770635   8.812422   8.383781   5.882146   9.957115
    45  H    9.587288   7.160964   7.644781   5.122163   9.439226
    46  O    7.622281   4.369264   6.914396   5.233110   8.324521
    47  H    7.408248   4.487243   6.813351   5.270258   9.026221
    48  H    8.441305   5.024726   7.853686   6.181625   8.656432
    49  Ca   6.740375   3.570368   5.523388   3.658756   6.395616
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769786   0.000000
    33  H    2.498778   3.098948   0.000000
    34  H    2.500132   2.554931   1.756105   0.000000
    35  H    4.733951   4.529182   2.837528   3.931245   0.000000
    36  H    4.310056   3.030223   3.836908   2.744022   4.216744
    37  H    6.386340   5.055579   5.394249   4.902869   4.248073
    38  H    8.253534   7.059328   8.380869   8.740504   6.764965
    39  H    8.985912   8.050198   8.867380   9.536930   6.952163
    40  H    9.769989   8.664767   9.983460  10.433583   8.313511
    41  H   11.030367   9.882404  10.712516  11.206249   8.528255
    42  H   10.447392   9.101326  10.315434  10.542513   8.374933
    43  H    7.588481   6.555167   6.938435   7.510074   4.708290
    44  H   11.564706  10.292184  10.799001  11.109562   8.382330
    45  H   10.929276   9.778356   9.680119  10.007551   7.103587
    46  O    9.437858   8.722084   7.453197   7.881984   5.017731
    47  H   10.148621   9.533309   8.072114   8.620839   5.591968
    48  H    9.647533   8.873937   7.665264   7.898313   5.461159
    49  Ca   7.757382   6.970196   6.105376   6.694837   3.415841
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553060   0.000000
    38  H    7.325067   6.372068   0.000000
    39  H    8.430742   7.374345   1.783684   0.000000
    40  H    9.088466   8.083972   1.767537   1.768868   0.000000
    41  H    9.628010   8.014120   3.093339   2.536010   2.490567
    42  H    8.686161   7.112015   2.534048   3.092785   2.490549
    43  H    6.215030   4.849835   2.655354   2.743434   4.004519
    44  H    9.180081   7.013675   4.761877   4.713612   5.001700
    45  H    8.178362   5.782499   5.974786   5.945471   6.761851
    46  O    6.759026   4.797025   8.175299   8.189574   9.469585
    47  H    7.666574   5.769367   8.812717   8.659627  10.009526
    48  H    6.638847   4.644698   8.704789   8.875170  10.058572
    49  Ca   5.581174   3.802663   5.988794   6.020904   7.362300
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760775   0.000000
    43  H    3.841277   3.776597   0.000000
    44  H    2.852291   2.929443   4.217844   0.000000
    45  H    4.931380   4.963881   4.249950   2.553191   0.000000
    46  O    8.318650   8.301507   5.640828   6.613635   4.205587
    47  H    8.726822   8.873622   6.237039   7.000416   4.552110
    48  H    8.924102   8.753627   6.263661   7.054165   4.608961
    49  Ca   6.606362   6.574081   3.394826   5.583374   3.816365
                   46         47         48         49
    46  O    0.000000
    47  H    0.979196   0.000000
    48  H    0.978841   1.590767   0.000000
    49  Ca   2.392637   3.055946   3.079242   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.297935   -3.188097   -1.927325
      2          6           0        3.881752   -3.590432   -0.485677
      3          6           0        2.523589   -3.070698   -0.105736
      4          6           0        2.124602   -2.028355    0.716662
      5          7           0        1.329573   -3.580346   -0.633886
      6          6           0        0.274988   -2.862394   -0.142654
      7          7           0        0.718643   -1.894925    0.687583
      8          6           0        3.356155    3.731576   -2.345283
      9          6           0        3.644501    3.434017   -0.848938
     10          6           0        2.417384    3.032579   -0.077599
     11          6           0        1.918227    1.790127    0.278495
     12          7           0        1.472762    3.945155    0.410801
     13          6           0        0.461636    3.262874    1.029210
     14          7           0        0.694105    1.935014    0.970735
     15          6           0       -4.018874    0.183721   -3.536012
     16          6           0       -4.984373    0.035218   -2.341183
     17          6           0       -4.271803   -0.061338   -1.018329
     18          6           0       -2.931939    0.021638   -0.674158
     19          7           0       -4.936160   -0.269992    0.199279
     20          6           0       -4.020906   -0.307513    1.214202
     21          7           0       -2.776386   -0.132634    0.723720
     22          1           0        5.297926   -3.576559   -2.147459
     23          1           0        4.323655   -2.098157   -2.042825
     24          1           0        3.611604   -3.596347   -2.680136
     25          1           0        4.614310   -3.198784    0.228513
     26          1           0        3.906960   -4.684279   -0.387001
     27          1           0        2.753731   -1.397200    1.325912
     28          1           0        1.262429   -4.365480   -1.272646
     29          1           0       -0.754917   -3.063219   -0.394642
     30          1           0        2.935107    2.853643   -2.849075
     31          1           0        4.285725    4.004442   -2.856326
     32          1           0        2.653073    4.565158   -2.466212
     33          1           0        4.378119    2.623281   -0.776003
     34          1           0        4.108687    4.313193   -0.381657
     35          1           0        2.352971    0.824954    0.070380
     36          1           0        1.535355    4.953928    0.323378
     37          1           0       -0.387708    3.744537    1.488419
     38          1           0       -3.415320    1.096167   -3.453539
     39          1           0       -3.345563   -0.678619   -3.617240
     40          1           0       -4.588278    0.248694   -4.468501
     41          1           0       -5.607312   -0.859565   -2.484501
     42          1           0       -5.673010    0.892369   -2.320974
     43          1           0       -2.095675    0.190269   -1.334863
     44          1           0       -5.939656   -0.375031    0.306616
     45          1           0       -4.285160   -0.458803    2.249400
     46          8           0       -0.486587   -0.311166    4.048290
     47          1           0       -0.399019   -1.169769    4.510846
     48          1           0       -0.488388    0.405278    4.715249
     49         20           0       -0.535098   -0.050910    1.670345
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810881      0.1332156      0.1080752
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8625424799 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12415 LenP2D=   47873.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001099   -0.000085    0.001788 Ang=  -0.24 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11943280     A.U. after    9 cycles
            NFock=  9  Conv=0.61D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12415 LenP2D=   47873.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000023154   -0.000012983    0.000039529
      3        6          -0.000070513    0.000067250   -0.000042945
      4        6           0.000011089    0.000045443   -0.000011032
      5        7           0.000049979   -0.000032192    0.000005351
      6        6          -0.000088538   -0.000051575   -0.000018560
      7        7           0.000119354   -0.000125912    0.000084642
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000019956    0.000069122   -0.000008764
     10        6          -0.000078242   -0.000160445    0.000068719
     11        6          -0.000009956   -0.000021994   -0.000037087
     12        7           0.000126339    0.000046892   -0.000017640
     13        6          -0.000100729    0.000045772    0.000070902
     14        7           0.000024774    0.000073705   -0.000104068
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000021811    0.000002565    0.000026192
     17        6           0.000059491   -0.000064674   -0.000071487
     18        6          -0.000054006    0.000043838   -0.000030522
     19        7           0.000011319    0.000046649    0.000096094
     20        6          -0.000062210   -0.000045605   -0.000036074
     21        7           0.000009498   -0.000025996    0.000058318
     22        1          -0.000001026    0.000002291    0.000001423
     23        1           0.000000431    0.000004214    0.000001162
     24        1           0.000000556    0.000004101   -0.000000976
     25        1          -0.000005295   -0.000006316    0.000000707
     26        1           0.000005389   -0.000002460   -0.000001597
     27        1          -0.000002477   -0.000004145    0.000000375
     28        1          -0.000009323   -0.000007365   -0.000006168
     29        1           0.000001260    0.000013337    0.000005433
     30        1           0.000001188   -0.000003269   -0.000002284
     31        1          -0.000000203   -0.000003109   -0.000000912
     32        1          -0.000000541   -0.000005620    0.000001944
     33        1          -0.000002528    0.000003482    0.000009307
     34        1           0.000004532   -0.000003516   -0.000013441
     35        1          -0.000004311    0.000009638    0.000002290
     36        1          -0.000036358    0.000001799   -0.000015050
     37        1           0.000014438   -0.000008998    0.000010467
     38        1           0.000001667   -0.000003051   -0.000000419
     39        1           0.000001080   -0.000002113    0.000004856
     40        1           0.000001064   -0.000003193    0.000003311
     41        1           0.000000084   -0.000001209    0.000009665
     42        1           0.000003096   -0.000007522   -0.000006803
     43        1           0.000011051    0.000009600    0.000006179
     44        1          -0.000006671   -0.000004775   -0.000016841
     45        1           0.000014483    0.000014487   -0.000003034
     46        8          -0.000017124    0.000052001    0.000103046
     47        1           0.000017744   -0.000022575    0.000024787
     48        1          -0.000026527   -0.000029581   -0.000017407
     49       20           0.000070339    0.000091343   -0.000154947
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000160445 RMS     0.000042481

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000142865 RMS     0.000027395
 Search for a local minimum.
 Step number  46 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
 DE= -4.61D-06 DEPred=-1.82D-06 R= 2.54D+00
 TightC=F SS=  1.41D+00  RLast= 7.21D-02 DXNew= 3.6199D+00 2.1619D-01
 Trust test= 2.54D+00 RLast= 7.21D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  0  1  0
     Eigenvalues ---    0.00019   0.00093   0.00118   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00278   0.00391   0.00513   0.00763
     Eigenvalues ---    0.01206   0.01422   0.01449   0.01507   0.01684
     Eigenvalues ---    0.01801   0.01862   0.01888   0.01930   0.02004
     Eigenvalues ---    0.02044   0.02252   0.02275   0.02360   0.02697
     Eigenvalues ---    0.02921   0.03394   0.03598   0.03728   0.04006
     Eigenvalues ---    0.04032   0.04128   0.04193   0.04477   0.04755
     Eigenvalues ---    0.05196   0.05327   0.05332   0.05341   0.05351
     Eigenvalues ---    0.05357   0.05397   0.05546   0.05549   0.05569
     Eigenvalues ---    0.06572   0.08609   0.09164   0.09405   0.09475
     Eigenvalues ---    0.09485   0.10227   0.11043   0.11577   0.12420
     Eigenvalues ---    0.12878   0.12919   0.12982   0.15163   0.15477
     Eigenvalues ---    0.15891   0.15987   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16005   0.16006
     Eigenvalues ---    0.16007   0.16015   0.16019   0.16028   0.16044
     Eigenvalues ---    0.16094   0.16129   0.16390   0.17786   0.20295
     Eigenvalues ---    0.20903   0.22052   0.22588   0.22805   0.23291
     Eigenvalues ---    0.23439   0.23643   0.24084   0.24111   0.24752
     Eigenvalues ---    0.24997   0.27395   0.27447   0.28049   0.31924
     Eigenvalues ---    0.32015   0.32422   0.33711   0.33719   0.33778
     Eigenvalues ---    0.33794   0.33874   0.33908   0.34022   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34210   0.34238
     Eigenvalues ---    0.34319   0.34547   0.35724   0.36137   0.36241
     Eigenvalues ---    0.36324   0.36359   0.36409   0.39160   0.39309
     Eigenvalues ---    0.40339   0.42554   0.42678   0.43026   0.45219
     Eigenvalues ---    0.45411   0.45499   0.45578   0.45658   0.46543
     Eigenvalues ---    0.49046   0.49308   0.49730   0.52367   0.52945
     Eigenvalues ---    0.54333   0.54768   0.561741000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-6.59175329D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.27320   -0.07078   -0.50748    0.10087    0.20418
 Iteration  1 RMS(Cart)=  0.00220613 RMS(Int)=  0.00001016
 Iteration  2 RMS(Cart)=  0.00000315 RMS(Int)=  0.00001005
 Iteration  3 RMS(Cart)=  0.00000018 RMS(Int)=  0.00001005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00001   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279  -0.00001   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93573  -0.00001  -0.00007   0.00001  -0.00005   2.93568
    R2        2.06953   0.00000   0.00001   0.00000   0.00001   2.06954
    R3        2.07179   0.00000   0.00000   0.00002   0.00001   2.07180
    R4        2.07392   0.00000   0.00000   0.00000  -0.00001   2.07391
    R5        2.84031   0.00001   0.00004   0.00001   0.00004   2.84035
    R6        2.07018   0.00000   0.00000   0.00001   0.00001   2.07018
    R7        2.07601   0.00000   0.00001   0.00000   0.00001   2.07602
    R8        2.61985   0.00000   0.00002  -0.00002   0.00001   2.61986
    R9        2.64856   0.00004   0.00004   0.00007   0.00011   2.64867
   R10        2.66938   0.00002   0.00003   0.00002   0.00005   2.66943
   R11        2.03998   0.00000  -0.00001   0.00000   0.00000   2.03998
   R12        2.58341  -0.00002   0.00003  -0.00005  -0.00002   2.58339
   R13        1.91689   0.00000  -0.00001   0.00000  -0.00001   1.91688
   R14        2.55086  -0.00001  -0.00010   0.00000  -0.00010   2.55076
   R15        2.03927   0.00000  -0.00001   0.00000  -0.00001   2.03926
   R16        4.60492   0.00010   0.00181   0.00005   0.00186   4.60678
   R17        2.93409   0.00000   0.00010  -0.00004   0.00005   2.93414
   R18        2.07169   0.00000   0.00000   0.00001   0.00002   2.07171
   R19        2.06985   0.00000   0.00000  -0.00001  -0.00002   2.06983
   R20        2.07337   0.00000  -0.00002   0.00000  -0.00001   2.07336
   R21        2.84209   0.00000   0.00002   0.00000   0.00002   2.84212
   R22        2.07079   0.00000  -0.00001   0.00001   0.00000   2.07079
   R23        2.07592   0.00000  -0.00001   0.00001   0.00000   2.07592
   R24        2.61824  -0.00001   0.00004  -0.00005   0.00000   2.61824
   R25        2.64807   0.00006   0.00006   0.00014   0.00021   2.64828
   R26        2.67158   0.00003   0.00004   0.00010   0.00014   2.67173
   R27        2.03869  -0.00001  -0.00001   0.00001   0.00000   2.03869
   R28        2.58438  -0.00006  -0.00004  -0.00012  -0.00015   2.58423
   R29        1.91710   0.00000  -0.00001   0.00000  -0.00001   1.91710
   R30        2.54985   0.00000  -0.00009   0.00003  -0.00006   2.54979
   R31        2.03903   0.00000  -0.00001   0.00001   0.00000   2.03902
   R32        4.60732   0.00005   0.00161  -0.00026   0.00136   4.60868
   R33        2.91647   0.00000  -0.00007   0.00002  -0.00006   2.91640
   R34        2.07323   0.00000   0.00000  -0.00001   0.00001   2.07323
   R35        2.07317   0.00000   0.00000   0.00001   0.00001   2.07318
   R36        2.06835   0.00000   0.00001   0.00000   0.00000   2.06835
   R37        2.84529   0.00001   0.00000   0.00001   0.00002   2.84531
   R38        2.07804   0.00000   0.00002  -0.00001   0.00001   2.07805
   R39        2.07813   0.00000   0.00002  -0.00001   0.00001   2.07814
   R40        2.61887   0.00003   0.00020  -0.00004   0.00018   2.61905
   R41        2.65066  -0.00006  -0.00037   0.00005  -0.00033   2.65032
   R42        2.67385  -0.00003  -0.00027   0.00003  -0.00022   2.67363
   R43        2.03907   0.00000  -0.00002   0.00001  -0.00001   2.03906
   R44        2.58358   0.00004   0.00024  -0.00002   0.00021   2.58380
   R45        1.91745   0.00000   0.00000   0.00000   0.00001   1.91746
   R46        2.54937  -0.00001  -0.00005   0.00002  -0.00003   2.54934
   R47        2.03911   0.00000  -0.00001   0.00001  -0.00001   2.03911
   R48        4.60029  -0.00002   0.00053  -0.00043   0.00010   4.60039
   R49        1.85041   0.00001   0.00000   0.00002   0.00002   1.85043
   R50        1.84974   0.00000  -0.00004   0.00002  -0.00002   1.84972
   R51        4.52143  -0.00010  -0.00319   0.00030  -0.00289   4.51854
    A1        1.91696   0.00000  -0.00002   0.00004   0.00002   1.91697
    A2        1.94069   0.00000   0.00004  -0.00005   0.00000   1.94069
    A3        1.95269   0.00000   0.00000  -0.00001  -0.00001   1.95268
    A4        1.88603   0.00000  -0.00001  -0.00001  -0.00002   1.88602
    A5        1.87675   0.00000   0.00001   0.00004   0.00005   1.87680
    A6        1.88833   0.00000  -0.00002  -0.00002  -0.00004   1.88829
    A7        1.96828   0.00001   0.00013  -0.00006   0.00006   1.96835
    A8        1.91055  -0.00001   0.00002   0.00000   0.00001   1.91057
    A9        1.91248   0.00000  -0.00002   0.00001  -0.00001   1.91247
   A10        1.89213   0.00000   0.00003   0.00011   0.00014   1.89227
   A11        1.92019  -0.00001  -0.00013  -0.00004  -0.00016   1.92003
   A12        1.85674   0.00000  -0.00003  -0.00002  -0.00005   1.85670
   A13        2.30500   0.00007   0.00023   0.00022   0.00045   2.30545
   A14        2.15174  -0.00006  -0.00021  -0.00018  -0.00040   2.15135
   A15        1.82529  -0.00001  -0.00002  -0.00004  -0.00005   1.82524
   A16        1.92330   0.00000  -0.00001   0.00002   0.00000   1.92331
   A17        2.22264  -0.00001  -0.00001  -0.00003  -0.00004   2.22260
   A18        2.13702   0.00000   0.00002   0.00001   0.00003   2.13706
   A19        1.90796   0.00000  -0.00002   0.00002   0.00000   1.90796
   A20        2.18357  -0.00001   0.00000  -0.00007  -0.00007   2.18350
   A21        2.19161   0.00001   0.00001   0.00005   0.00006   2.19167
   A22        1.92183   0.00001   0.00002   0.00000   0.00002   1.92185
   A23        2.15866   0.00000  -0.00001   0.00006   0.00005   2.15871
   A24        2.20269  -0.00001  -0.00001  -0.00007  -0.00007   2.20262
   A25        1.84636   0.00000   0.00002   0.00000   0.00002   1.84638
   A26        2.18373  -0.00014  -0.00091   0.00020  -0.00071   2.18302
   A27        2.24121   0.00014   0.00100  -0.00022   0.00079   2.24200
   A28        1.93985  -0.00001  -0.00004  -0.00003  -0.00007   1.93978
   A29        1.91748   0.00000  -0.00001   0.00000   0.00000   1.91748
   A30        1.95070   0.00000  -0.00008   0.00008   0.00000   1.95070
   A31        1.88708   0.00000   0.00001  -0.00001   0.00001   1.88709
   A32        1.88774   0.00000   0.00005  -0.00004   0.00000   1.88773
   A33        1.87879   0.00000   0.00007   0.00000   0.00007   1.87886
   A34        1.97566   0.00000  -0.00023   0.00009  -0.00012   1.97554
   A35        1.90738  -0.00001  -0.00002   0.00000  -0.00003   1.90735
   A36        1.91244   0.00001   0.00001   0.00005   0.00005   1.91249
   A37        1.89085   0.00001   0.00026   0.00002   0.00027   1.89112
   A38        1.91796  -0.00001  -0.00004  -0.00015  -0.00020   1.91776
   A39        1.85554   0.00000   0.00005  -0.00001   0.00004   1.85559
   A40        2.29845   0.00012   0.00053   0.00034   0.00087   2.29933
   A41        2.15908  -0.00012  -0.00054  -0.00029  -0.00082   2.15826
   A42        1.82508  -0.00001  -0.00002  -0.00004  -0.00007   1.82502
   A43        1.92398   0.00000  -0.00003   0.00002   0.00000   1.92398
   A44        2.22372  -0.00001  -0.00008  -0.00006  -0.00014   2.22358
   A45        2.13539   0.00001   0.00011   0.00004   0.00014   2.13553
   A46        1.90827   0.00000  -0.00001   0.00003   0.00002   1.90829
   A47        2.18455  -0.00001  -0.00006  -0.00009  -0.00015   2.18440
   A48        2.19034   0.00002   0.00006   0.00006   0.00012   2.19046
   A49        1.92195   0.00002   0.00004   0.00002   0.00007   1.92202
   A50        2.15522   0.00000   0.00001   0.00006   0.00007   2.15529
   A51        2.20601  -0.00002  -0.00006  -0.00008  -0.00014   2.20588
   A52        1.84549  -0.00001   0.00002  -0.00003  -0.00002   1.84547
   A53        2.08699  -0.00010  -0.00095  -0.00002  -0.00097   2.08602
   A54        2.34940   0.00011   0.00087   0.00002   0.00090   2.35030
   A55        1.94549   0.00000   0.00006  -0.00001   0.00004   1.94554
   A56        1.94511   0.00000   0.00003   0.00002   0.00005   1.94516
   A57        1.91754   0.00000  -0.00004   0.00001  -0.00002   1.91752
   A58        1.89828   0.00000  -0.00001   0.00001  -0.00001   1.89827
   A59        1.87640   0.00000  -0.00001   0.00000  -0.00001   1.87639
   A60        1.87849   0.00000  -0.00003  -0.00002  -0.00005   1.87844
   A61        1.97175   0.00001   0.00008  -0.00004   0.00005   1.97180
   A62        1.90899   0.00000   0.00000   0.00002   0.00000   1.90900
   A63        1.90814   0.00000   0.00002  -0.00001   0.00001   1.90814
   A64        1.90755   0.00000   0.00006   0.00004   0.00009   1.90764
   A65        1.90731  -0.00001  -0.00003  -0.00005  -0.00008   1.90723
   A66        1.85656   0.00000  -0.00014   0.00005  -0.00009   1.85647
   A67        2.30758  -0.00003  -0.00044   0.00004  -0.00038   2.30720
   A68        2.15084   0.00003   0.00041  -0.00004   0.00035   2.15118
   A69        1.82476   0.00000   0.00003   0.00000   0.00003   1.82480
   A70        1.92316   0.00000  -0.00005   0.00001  -0.00005   1.92311
   A71        2.22256  -0.00001  -0.00010   0.00000  -0.00010   2.22246
   A72        2.13740   0.00001   0.00015   0.00000   0.00015   2.13755
   A73        1.90860   0.00001   0.00003   0.00000   0.00004   1.90864
   A74        2.18419   0.00001   0.00023   0.00000   0.00023   2.18442
   A75        2.19039  -0.00002  -0.00026   0.00000  -0.00026   2.19013
   A76        1.92209  -0.00002  -0.00013   0.00000  -0.00012   1.92197
   A77        2.15566  -0.00001  -0.00018   0.00001  -0.00018   2.15548
   A78        2.20543   0.00002   0.00031  -0.00001   0.00029   2.20573
   A79        1.84617   0.00001   0.00011  -0.00001   0.00010   1.84626
   A80        2.07342  -0.00001   0.00027   0.00008   0.00039   2.07381
   A81        2.36358   0.00000  -0.00038  -0.00007  -0.00049   2.36309
   A82        1.89661   0.00000  -0.00020   0.00003  -0.00018   1.89644
   A83        2.17326  -0.00007   0.00032  -0.00002   0.00030   2.17356
   A84        2.21123   0.00007   0.00005   0.00000   0.00004   2.21127
   A85        1.81447   0.00005   0.00023   0.00042   0.00062   1.81509
   A86        1.86655  -0.00006  -0.00061  -0.00121  -0.00180   1.86475
   A87        1.88397  -0.00007  -0.00063  -0.00098  -0.00158   1.88239
   A88        1.96053   0.00003   0.00117   0.00013   0.00135   1.96188
   A89        1.94289  -0.00003  -0.00062  -0.00006  -0.00070   1.94219
   A90        1.98394   0.00007   0.00027   0.00148   0.00178   1.98572
    D1        3.12579   0.00000  -0.00001   0.00022   0.00021   3.12601
    D2        1.01783   0.00000  -0.00014   0.00013  -0.00001   1.01782
    D3       -1.01216   0.00000  -0.00010   0.00014   0.00004  -1.01212
    D4        1.03905   0.00000  -0.00001   0.00024   0.00023   1.03928
    D5       -1.06891   0.00000  -0.00015   0.00014   0.00000  -1.06891
    D6       -3.09890   0.00000  -0.00011   0.00016   0.00005  -3.09884
    D7       -1.07461   0.00001  -0.00001   0.00030   0.00028  -1.07433
    D8        3.10062   0.00000  -0.00015   0.00020   0.00006   3.10067
    D9        1.07063   0.00000  -0.00011   0.00022   0.00011   1.07074
   D10       -1.82708   0.00000   0.00013   0.00121   0.00135  -1.82574
   D11        1.25451   0.00001   0.00026   0.00125   0.00151   1.25601
   D12        0.29136   0.00000   0.00026   0.00125   0.00150   0.29287
   D13       -2.91023   0.00001   0.00038   0.00128   0.00166  -2.90857
   D14        2.31518   0.00000   0.00016   0.00127   0.00143   2.31661
   D15       -0.88642   0.00001   0.00029   0.00130   0.00159  -0.88482
   D16        3.08314   0.00000   0.00007  -0.00003   0.00003   3.08318
   D17       -0.08078  -0.00001  -0.00010  -0.00006  -0.00017  -0.08095
   D18       -0.00663  -0.00001  -0.00003  -0.00005  -0.00009  -0.00672
   D19        3.11264  -0.00001  -0.00020  -0.00009  -0.00030   3.11234
   D20       -3.09291   0.00000  -0.00016   0.00014  -0.00001  -3.09292
   D21        0.05907   0.00000   0.00012   0.00013   0.00025   0.05932
   D22        0.00267   0.00001  -0.00005   0.00018   0.00013   0.00280
   D23       -3.12854   0.00001   0.00023   0.00017   0.00039  -3.12815
   D24        0.00816   0.00000   0.00011  -0.00009   0.00002   0.00819
   D25       -2.97982  -0.00002  -0.00082   0.00012  -0.00071  -2.98053
   D26       -3.11240   0.00001   0.00027  -0.00005   0.00022  -3.11218
   D27        0.18281  -0.00002  -0.00065   0.00015  -0.00052   0.18229
   D28        0.00241  -0.00001   0.00012  -0.00024  -0.00012   0.00229
   D29       -3.13489  -0.00001  -0.00006  -0.00006  -0.00013  -3.13502
   D30        3.13356   0.00000  -0.00016  -0.00023  -0.00039   3.13317
   D31       -0.00374  -0.00001  -0.00034  -0.00005  -0.00040  -0.00414
   D32       -0.00635   0.00000  -0.00014   0.00020   0.00006  -0.00629
   D33        2.97483   0.00000   0.00064   0.00004   0.00065   2.97548
   D34        3.13081   0.00001   0.00005   0.00002   0.00007   3.13089
   D35       -0.17119   0.00000   0.00082  -0.00015   0.00066  -0.17053
   D36        0.79171  -0.00004  -0.00101   0.00102  -0.00002   0.79169
   D37        2.86889  -0.00001   0.00017   0.00083   0.00101   2.86991
   D38       -1.27325   0.00000  -0.00013   0.00133   0.00120  -1.27205
   D39       -2.16086  -0.00005  -0.00203   0.00125  -0.00080  -2.16166
   D40       -0.08367  -0.00002  -0.00085   0.00105   0.00022  -0.08345
   D41        2.05737  -0.00001  -0.00114   0.00156   0.00041   2.05778
   D42       -1.04060   0.00000  -0.00055   0.00017  -0.00038  -1.04097
   D43        1.06839   0.00000  -0.00039   0.00025  -0.00014   1.06826
   D44        3.09511   0.00000  -0.00034   0.00026  -0.00007   3.09504
   D45       -3.12845   0.00000  -0.00054   0.00020  -0.00034  -3.12879
   D46       -1.01946   0.00000  -0.00038   0.00028  -0.00010  -1.01956
   D47        1.00726   0.00001  -0.00033   0.00029  -0.00004   1.00722
   D48        1.07033  -0.00001  -0.00057   0.00015  -0.00043   1.06990
   D49       -3.10387   0.00000  -0.00041   0.00023  -0.00019  -3.10405
   D50       -1.07715   0.00000  -0.00036   0.00024  -0.00013  -1.07727
   D51        1.70326   0.00000  -0.00162   0.00172   0.00011   1.70337
   D52       -1.39638   0.00000  -0.00072   0.00139   0.00067  -1.39571
   D53       -0.41506   0.00000  -0.00162   0.00166   0.00004  -0.41502
   D54        2.76849   0.00000  -0.00072   0.00132   0.00059   2.76908
   D55       -2.43550   0.00000  -0.00180   0.00174  -0.00006  -2.43555
   D56        0.74805   0.00000  -0.00090   0.00140   0.00050   0.74854
   D57       -3.10577   0.00001   0.00084  -0.00031   0.00051  -3.10526
   D58        0.02157   0.00000   0.00074  -0.00029   0.00045   0.02201
   D59       -0.00023   0.00000   0.00005  -0.00003   0.00001  -0.00022
   D60        3.12710   0.00000  -0.00005  -0.00001  -0.00005   3.12705
   D61        3.11013   0.00000  -0.00059   0.00035  -0.00024   3.10989
   D62       -0.03833  -0.00001  -0.00199   0.00007  -0.00191  -0.04024
   D63        0.00090   0.00000   0.00008   0.00008   0.00017   0.00106
   D64        3.13563  -0.00001  -0.00131  -0.00020  -0.00151   3.13412
   D65       -0.00051  -0.00001  -0.00016  -0.00003  -0.00018  -0.00069
   D66        3.09399  -0.00001  -0.00104  -0.00068  -0.00170   3.09229
   D67       -3.12870   0.00000  -0.00007  -0.00005  -0.00012  -3.12882
   D68       -0.03420   0.00000  -0.00095  -0.00070  -0.00164  -0.03584
   D69       -0.00128  -0.00001  -0.00019  -0.00010  -0.00029  -0.00157
   D70        3.14107   0.00001   0.00021  -0.00006   0.00015   3.14122
   D71       -3.13598   0.00001   0.00121   0.00018   0.00139  -3.13459
   D72        0.00637   0.00002   0.00161   0.00022   0.00183   0.00820
   D73        0.00108   0.00001   0.00021   0.00008   0.00029   0.00137
   D74       -3.08297   0.00002   0.00136   0.00088   0.00223  -3.08074
   D75       -3.14130   0.00000  -0.00020   0.00003  -0.00017  -3.14147
   D76        0.05784   0.00000   0.00094   0.00083   0.00177   0.05961
   D77       -0.10225   0.00000   0.00246  -0.00275  -0.00030  -0.10256
   D78       -2.11400   0.00003   0.00250  -0.00163   0.00083  -2.11317
   D79        1.92169  -0.00007   0.00156  -0.00370  -0.00213   1.91956
   D80        2.97565   0.00000   0.00122  -0.00364  -0.00241   2.97323
   D81        0.96390   0.00002   0.00127  -0.00252  -0.00128   0.96262
   D82       -1.28359  -0.00007   0.00032  -0.00458  -0.00424  -1.28783
   D83       -1.06396   0.00000  -0.00016   0.00009  -0.00007  -1.06402
   D84        3.09038   0.00000  -0.00029   0.00006  -0.00023   3.09016
   D85        1.06396   0.00000  -0.00013   0.00000  -0.00013   1.06384
   D86        1.06056   0.00000  -0.00012   0.00011  -0.00002   1.06054
   D87       -1.06828   0.00000  -0.00024   0.00007  -0.00018  -1.06846
   D88       -3.09471   0.00000  -0.00008   0.00001  -0.00008  -3.09478
   D89        3.14108   0.00000  -0.00016   0.00010  -0.00006   3.14101
   D90        1.01223   0.00000  -0.00029   0.00006  -0.00022   1.01201
   D91       -1.01419   0.00000  -0.00013   0.00000  -0.00012  -1.01431
   D92        0.06220   0.00000  -0.00056  -0.00002  -0.00058   0.06162
   D93       -3.08263  -0.00001  -0.00086  -0.00038  -0.00123  -3.08385
   D94        2.19185   0.00000  -0.00047   0.00000  -0.00047   2.19139
   D95       -0.95297  -0.00001  -0.00077  -0.00036  -0.00112  -0.95409
   D96       -2.06619  -0.00001  -0.00062   0.00006  -0.00056  -2.06675
   D97        1.07217  -0.00001  -0.00092  -0.00030  -0.00121   1.07096
   D98        3.13884   0.00001  -0.00029   0.00028   0.00000   3.13884
   D99        0.01011   0.00000  -0.00047  -0.00014  -0.00061   0.00950
   D100       0.00004   0.00002  -0.00003   0.00059   0.00056   0.00060
   D101      -3.12869   0.00000  -0.00022   0.00017  -0.00005  -3.12874
   D102      -3.13920   0.00000   0.00025  -0.00014   0.00011  -3.13909
   D103       0.00109   0.00000   0.00020   0.00012   0.00031   0.00140
   D104      -0.00008  -0.00001   0.00003  -0.00041  -0.00039  -0.00047
   D105       3.14021  -0.00001  -0.00003  -0.00016  -0.00019   3.14002
   D106       0.00001  -0.00002   0.00003  -0.00055  -0.00053  -0.00051
   D107       3.13589  -0.00002   0.00035  -0.00071  -0.00037   3.13552
   D108       3.12948  -0.00001   0.00020  -0.00015   0.00005   3.12953
   D109      -0.01783  -0.00001   0.00051  -0.00031   0.00020  -0.01763
   D110       0.00009   0.00000  -0.00001   0.00008   0.00007   0.00017
   D111      -3.13961   0.00000   0.00004   0.00009   0.00013  -3.13948
   D112      -3.14019   0.00000   0.00005  -0.00018  -0.00013  -3.14032
   D113       0.00329   0.00000   0.00010  -0.00017  -0.00007   0.00322
   D114      -0.00007   0.00001  -0.00001   0.00028   0.00027   0.00021
   D115      -3.13452   0.00002  -0.00042   0.00048   0.00007  -3.13445
   D116       3.13957   0.00001  -0.00006   0.00027   0.00021   3.13978
   D117       0.00512   0.00001  -0.00047   0.00047   0.00001   0.00513
   D118      -1.07368  -0.00005   0.00163  -0.00283  -0.00119  -1.07487
   D119       0.90625  -0.00001   0.00214  -0.00296  -0.00081   0.90544
   D120       3.13211   0.00003   0.00257  -0.00167   0.00092   3.13302
   D121       2.06008  -0.00006   0.00207  -0.00305  -0.00098   2.05910
   D122      -2.24318  -0.00002   0.00258  -0.00317  -0.00060  -2.24377
   D123      -0.01733   0.00002   0.00301  -0.00189   0.00113  -0.01619
   D124      -0.48460   0.00002  -0.00212  -0.00176  -0.00387  -0.48847
   D125      -2.46540   0.00002  -0.00167  -0.00168  -0.00335  -2.46875
   D126       1.58283  -0.00006  -0.00304  -0.00304  -0.00610   1.57672
   D127       2.57965   0.00002   0.00091  -0.00173  -0.00080   2.57885
   D128       0.59885   0.00002   0.00136  -0.00164  -0.00028   0.59857
   D129      -1.63611  -0.00006  -0.00001  -0.00300  -0.00303  -1.63914
         Item               Value     Threshold  Converged?
 Maximum Force            0.000143     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.011051     0.001800     NO 
 RMS     Displacement     0.002206     0.001200     NO 
 Predicted change in Energy=-1.271613D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.337883   -3.174759    1.615088
      3          6           0       -2.084895   -2.770281    0.890122
      4          6           0       -1.842386   -1.814073   -0.083979
      5          7           0       -0.825270   -3.319019    1.167172
      6          6           0        0.116395   -2.705541    0.388841
      7          7           0       -0.464440   -1.770032   -0.391819
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.693540    3.829949    1.341148
     10          6           0       -1.703788    3.298232    0.341330
     11          6           0       -1.361714    2.005126   -0.019934
     12          7           0       -0.858837    4.113214   -0.424056
     13          6           0       -0.055439    3.327264   -1.203114
     14          7           0       -0.329701    2.024087   -0.986095
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.874840   -0.015386    1.066365
     17          6           0        4.866830   -0.154935   -0.043362
     18          6           0        3.489171   -0.006675   -0.073581
     19          7           0        5.214228   -0.489676   -1.360269
     20          6           0        4.084577   -0.535789   -2.129186
     21          7           0        3.000945   -0.245794   -1.379791
     22          1           0       -4.320956   -2.955989    3.552337
     23          1           0       -3.332184   -1.553346    3.104303
     24          1           0       -2.559311   -3.046116    3.680468
     25          1           0       -4.199285   -2.787616    1.059920
     26          1           0       -3.435614   -4.268986    1.615042
     27          1           0       -2.567044   -1.186548   -0.580393
     28          1           0       -0.646544   -4.061943    1.834308
     29          1           0        1.166111   -2.954774    0.411163
     30          1           0       -1.560372    3.340804    3.162469
     31          1           0       -2.814371    4.575515    3.389503
     32          1           0       -1.295134    5.000363    2.587204
     33          1           0       -3.461455    3.065867    1.506346
     34          1           0       -3.212427    4.704008    0.924562
     35          1           0       -1.780214    1.086189    0.359912
     36          1           0       -0.852379    5.127525   -0.406475
     37          1           0        0.683589    3.721191   -1.883490
     38          1           0        4.666134    1.222597    2.419629
     39          1           0        4.549832   -0.527990    2.741245
     40          1           0        6.002146    0.370276    3.202438
     41          1           0        6.469463   -0.937832    1.135369
     42          1           0        6.580496    0.790245    0.816652
     43          1           0        2.841687    0.261738    0.746790
     44          1           0        6.157693   -0.668147   -1.688275
     45          1           0        4.089716   -0.774688   -3.181443
     46          8           0       -0.017439   -0.501230   -4.055794
     47          1           0       -0.249295   -1.382688   -4.413726
     48          1           0       -0.141440    0.165767   -4.761375
     49         20           0        0.606315   -0.081089   -1.786034
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553493   0.000000
     3  C    2.545686   1.503049   0.000000
     4  C    3.613485   2.640986   1.386368   0.000000
     5  N    3.262101   2.556299   1.401615   2.205622   0.000000
     6  C    4.413329   3.695388   2.258574   2.203429   1.367073
     7  N    4.617433   3.775925   2.295593   1.412601   2.227109
     8  C    6.995964   7.573570   7.209851   6.638235   7.778445
     9  C    6.741750   7.039613   6.643561   5.883063   7.391105
    10  C    6.757227   6.796494   6.105184   5.131838   6.726204
    11  C    5.943630   5.780117   4.914846   3.849862   5.481197
    12  N    8.021348   7.963562   7.114267   6.017953   7.600738
    13  C    8.068148   7.809801   6.758726   5.556887   7.098167
    14  N    6.903520   6.545481   5.439381   4.222974   5.781949
    15  C    9.117364   9.271193   8.071370   7.791083   7.154230
    16  C    9.833563   9.754845   8.424837   8.007131   7.470985
    17  C    9.166503   8.898714   7.485847   6.911438   6.623958
    18  C    8.008695   7.713432   6.295749   5.629592   5.579023
    19  N    9.913165   9.444629   7.971362   7.292376   7.132228
    20  C    9.345416   8.722193   7.222988   6.398888   6.535973
    21  N    8.148240   7.597953   6.114844   5.253236   5.529164
    22  H    1.095151   2.183398   3.481644   4.546435   4.247425
    23  H    1.096349   2.201539   2.817669   3.528827   3.626940
    24  H    1.097466   2.210999   2.843797   4.025291   3.065620
    25  H    2.178944   1.095493   2.121268   2.794863   3.417290
    26  H    2.182636   1.098583   2.143844   3.384027   2.813702
    27  H    4.021435   3.060607   2.214293   1.079510   3.261164
    28  H    3.321921   2.842264   2.151449   3.187912   1.014371
    29  H    5.282038   4.667311   3.291273   3.255368   2.160977
    30  H    6.261047   6.928672   6.540952   6.098501   6.991054
    31  H    7.252831   7.968021   7.793572   7.337348   8.439132
    32  H    7.943665   8.482361   7.992917   7.339703   8.452773
    33  H    5.926096   6.242796   6.027875   5.381853   6.916016
    34  H    7.662304   7.909964   7.558936   6.736435   8.374148
    35  H    4.888141   4.707173   3.904653   2.934694   4.579241
    36  H    8.888019   8.899010   8.097877   7.019253   8.591927
    37  H    9.039341   8.715871   7.582654   6.344915   7.819703
    38  H    8.956602   9.167787   7.991174   7.605936   7.235361
    39  H    8.219224   8.395812   7.243903   7.106079   6.257737
    40  H    9.860530  10.115488   8.978315   8.781151   8.022894
    41  H   10.187497  10.070651   8.751860   8.446387   7.673604
    42  H   10.780597  10.711349   9.368657   8.862198   8.476691
    43  H    7.256258   7.123942   5.786614   5.190349   5.142482
    44  H   10.847338  10.361529   8.888608   8.239428   7.996404
    45  H    9.925862   9.161675   7.660670   6.772329   7.038548
    46  O    8.173396   7.094506   5.821087   4.563913   5.989316
    47  H    8.217212   7.006960   5.781492   4.633653   5.935280
    48  H    8.936182   7.876272   6.658590   5.356400   6.910791
    49  Ca   6.793496   6.057650   4.651470   3.449110   4.610320
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349807   0.000000
     8  C    7.604167   6.914235   0.000000
     9  C    7.177413   6.271510   1.552680   0.000000
    10  C    6.273804   5.268850   2.551848   1.503983   0.000000
    11  C    4.954018   3.898104   3.567118   2.637476   1.385514
    12  N    6.935943   5.896538   3.343970   2.561702   1.401411
    13  C    6.241681   5.177635   4.469682   3.699397   2.259028
    14  N    4.945588   3.842741   4.616171   3.776894   2.296436
    15  C    6.262055   6.676970   8.270198   8.748187   7.843951
    16  C    6.391843   6.737325   9.124194   9.395703   8.303092
    17  C    5.409161   5.581433   8.622964   8.657676   7.432723
    18  C    4.344345   4.340708   7.490085   7.412628   6.169392
    19  N    5.827293   5.901227   9.553736   9.406891   8.068620
    20  C    5.176364   5.023480   9.133381   8.777570   7.369419
    21  N    4.183186   3.912580   7.871567   7.512812   6.136521
    22  H    5.455320   5.642302   7.565040   7.320300   7.501694
    23  H    4.538060   4.527005   5.917377   5.700565   5.815798
    24  H    4.255608   4.753987   7.338395   7.264344   7.220285
    25  H    4.368316   4.134258   7.501559   6.792534   6.616753
    26  H    4.069976   4.370370   8.658882   8.137471   7.866661
    27  H    3.232275   2.190195   6.335814   5.373412   4.659188
    28  H    2.123977   3.200259   8.432561   8.167947   7.584123
    29  H    1.079128   2.169583   8.177456   7.860931   6.880500
    30  H    6.860237   6.320970   1.096301   2.200123   2.825102
    31  H    8.402806   7.751550   1.095307   2.183169   3.486575
    32  H    8.136717   7.443310   1.097175   2.208633   2.847489
    33  H    6.881786   5.997586   2.176091   1.095813   2.121473
    34  H    8.140607   7.155242   2.181894   1.098530   2.142978
    35  H    4.239715   3.233320   3.911274   3.053719   2.213440
    36  H    7.932716   6.908473   3.453059   2.850923   2.151842
    37  H    6.840181   5.804875   5.357449   4.670666   3.290637
    38  H    6.344643   6.571367   7.351644   7.882017   7.014521
    39  H    5.470913   6.041662   8.120351   8.568450   7.714100
    40  H    7.212423   7.701710   8.930599   9.541944   8.725841
    41  H    6.636533   7.148697  10.072086  10.331248   9.239955
    42  H    7.361259   7.592532   9.468344   9.773567   8.668638
    43  H    4.044761   4.044131   6.579001   6.612422   5.481427
    44  H    6.705420   6.837221  10.504471  10.380490   9.036279
    45  H    5.680000   5.432592   9.852778   9.363176   7.909697
    46  O    4.963031   3.903125   8.482062   7.419407   6.050982
    47  H    4.994829   4.046240   9.225128   8.140300   6.829138
    48  H    5.902171   4.790060   8.697826   7.561761   6.187962
    49  Ca   3.443523   2.437802   6.750182   5.997043   4.613249
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204594   0.000000
    13  C    2.203251   1.367515   0.000000
    14  N    1.413817   2.227178   1.349291   0.000000
    15  C    7.239612   7.739890   7.101224   6.754450   0.000000
    16  C    7.591457   8.037978   7.175796   6.846047   1.543293
    17  C    6.592509   7.151593   6.139988   5.713214   2.542218
    18  C    5.251791   6.000125   4.995523   4.420459   3.065266
    19  N    7.159856   7.677578   6.508695   6.098701   3.872935
    20  C    6.369244   6.997002   5.737640   5.229289   4.775472
    21  N    5.093982   5.900195   4.705256   4.049760   4.448110
    22  H    6.791973   8.818821   8.960369   7.831261  10.142541
    23  H    5.128970   7.118754   7.287747   6.208405   8.778321
    24  H    6.375128   8.425837   8.410631   7.242578   8.557444
    25  H    5.673471   7.809112   7.725577   6.504794  10.007310
    26  H    6.807253   9.003276   8.778986   7.484342   9.818127
    27  H    3.457415   5.570448   5.202926   3.934270   8.484410
    28  H    6.384279   8.484013   8.010974   6.715268   7.328259
    29  H    5.583579   7.399626   6.600157   5.383200   5.571896
    30  H    3.457048   3.735228   4.617718   4.523149   7.480784
    31  H    4.510141   4.310576   5.501088   5.641740   9.166347
    32  H    3.971528   3.169396   4.324651   4.749604   8.052419
    33  H    2.804214   3.405438   4.360097   4.135874   9.171061
    34  H    3.406050   2.776183   4.048333   4.375237   9.647543
    35  H    1.078829   3.259819   3.231148   2.189835   7.352109
    36  H    3.187195   1.014484   2.123838   3.200075   8.278465
    37  H    3.255915   2.159331   1.079005   2.170768   7.151009
    38  H    6.549715   6.853285   6.312459   6.099156   1.097108
    39  H    6.999083   7.798308   7.185364   6.649511   1.097079
    40  H    8.202613   8.615924   8.052764   7.769890   1.094525
    41  H    8.445298   9.035975   8.138420   7.713767   2.171902
    42  H    8.078026   8.241671   7.385901   7.247280   2.171306
    43  H    4.614743   5.467964   4.646817   4.020755   2.922262
    44  H    8.152989   8.584367   7.402816   7.058857   4.332501
    45  H    6.887714   7.482176   6.158093   5.673089   5.826984
    46  O    4.937313   5.932163   4.774578   3.987203   8.381279
    47  H    5.658637   6.818647   5.703443   4.833346   8.925229
    48  H    5.230065   5.908412   4.760639   4.212071   8.979039
    49  Ca   3.368166   4.646916   3.520594   2.438810   6.268807
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505673   0.000000
    18  C    2.644043   1.385943   0.000000
    19  N    2.559279   1.402491   2.205601   0.000000
    20  C    3.699649   2.260007   2.204536   1.367286   0.000000
    21  N    3.781010   2.296916   1.414824   2.226764   1.349054
    22  H   10.898690  10.256235   9.101858  11.006186  10.430247
    23  H    9.554465   8.893097   7.682580   9.700771   9.134176
    24  H    9.335617   8.796215   7.740492   9.611052   9.175786
    25  H   10.448602   9.504877   8.254140   9.987596   9.157701
    26  H   10.250791   9.413092   8.304902   9.897243   9.192892
    27  H    8.680370   7.524301   6.190856   7.851243   6.860488
    28  H    7.713157   7.013390   6.098309   7.570671   7.108202
    29  H    5.589402   4.662726   3.784558   5.059835   4.563146
    30  H    8.422591   7.987895   6.868444   9.001274   8.654191
    31  H   10.098303   9.652076   8.527840  10.614843  10.206705
    32  H    8.881397   8.453802   7.418880   9.385886   9.046247
    33  H    9.841448   9.062863   7.761951   9.804429   9.117654
    34  H   10.240664   9.477373   8.252166  10.158903   9.488262
    35  H    7.766105   6.773936   5.398953   7.373235   6.574359
    36  H    8.595014   7.793945   6.732005   8.322643   7.708073
    37  H    7.043631   5.992489   5.004403   6.207402   5.454261
    38  H    2.196565   2.829169   3.018683   4.185679   4.911400
    39  H    2.196277   2.827312   3.052870   4.155154   4.892608
    40  H    2.174339   3.478507   4.146014   4.709419   5.737965
    41  H    1.099656   2.137935   3.348246   2.829252   4.062836
    42  H    1.099704   2.137671   3.314194   2.871214   4.082393
    43  H    3.062505   2.213404   1.079023   3.260869   3.232965
    44  H    2.845021   2.153010   3.188383   1.014676   2.123613
    45  H    4.669805   3.291740   3.257193   2.159268   1.079048
    46  O    7.822500   6.330531   5.329064   5.885264   4.532058
    47  H    8.331022   6.839751   5.891214   6.322274   4.971801
    48  H    8.378006   6.888052   5.931820   6.378112   5.027904
    49  Ca   5.991482   4.603732   3.353938   4.645544   3.524601
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.234786   0.000000
    23  H    7.869264   1.773643   0.000000
    24  H    8.022747   1.768596   1.776981   0.000000
    25  H    8.016007   2.501059   2.540628   3.102194   0.000000
    26  H    8.159926   2.502180   3.098919   2.555250   1.756647
    27  H    5.703206   4.825618   3.781133   4.648977   2.813940
    28  H    6.180421   4.204291   3.888266   2.845855   3.852994
    29  H    3.729974   6.322569   5.426939   4.957364   5.407060
    30  H    7.368950   6.886394   5.205325   6.485287   6.995863
    31  H    8.933593   7.682439   6.157305   7.631447   7.846059
    32  H    7.855922   8.566832   6.882446   8.218223   8.450994
    33  H    7.814058   6.417754   4.889510   6.549581   5.916667
    34  H    8.271431   8.173714   6.627224   8.251424   7.557556
    35  H    5.259300   5.743357   4.111865   5.358080   4.620420
    36  H    6.683413   9.646057   7.944120   9.296512   8.717887
    37  H    4.621777   9.958836   8.296099   9.341866   8.652785
    38  H    4.400525   9.975540   8.493982   8.486382   9.824779
    39  H    4.411533   9.232763   7.956717   7.600198   9.191290
    40  H    5.512130  10.851401   9.530985   9.230319  10.891826
    41  H    4.339996  11.240455  10.016379   9.614632  10.828184
    42  H    4.325612  11.847358  10.439683  10.317712  11.360631
    43  H    2.192100   8.338364   6.853400   6.979910   7.679317
    44  H    3.199781  11.937349  10.668184  10.510199  10.922990
    45  H    2.170507  10.992783   9.757127   9.821139   9.526205
    46  O    4.041891   9.079083   7.959992   8.531547   6.991847
    47  H    4.589264   9.083604   8.127367   8.580159   6.894711
    48  H    4.634553   9.814863   8.660548   9.350241   7.686095
    49  Ca   2.434423   7.812890   6.449396   6.978195   6.206330
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.882753   0.000000
    28  H    2.805327   4.217463   0.000000
    29  H    4.934810   4.248088   2.556732   0.000000
    30  H    7.988740   5.959808   7.576263   7.391731   0.000000
    31  H    9.042116   7.001615   9.040121   9.023303   1.774421
    32  H    9.562823   7.066066   9.116628   8.606804   1.776349
    33  H    7.335704   4.820527   7.670526   7.672152   2.536227
    34  H    9.002289   6.113924   9.178960   8.836974   3.097715
    35  H    5.744006   2.582365   5.473785   5.001284   3.603601
    36  H    9.952591   6.545063   9.460962   8.370567   4.053515
    37  H    9.646268   6.029144   8.727454   7.075787   5.535499
    38  H    9.820549   8.192861   7.516217   5.808143   6.618760
    39  H    8.889923   7.881427   6.349305   4.771596   7.244280
    40  H   10.635502   9.495500   8.106875   6.498801   8.125104
    41  H   10.461225   9.201312   7.802957   5.719971   9.321700
    42  H   11.249698   9.462395   8.764100   6.595843   8.847708
    43  H    7.790111   5.754417   5.660801   3.642273   5.890185
    44  H   10.766127   8.810061   8.379981   5.878111   9.958410
    45  H    9.583683   7.158739   7.641725   5.119284   9.439597
    46  O    7.618286   4.364465   6.911422   5.232053   8.321369
    47  H    7.404686   4.483846   6.809856   5.268243   9.023803
    48  H    8.436665   5.019256   7.850586   6.180827   8.653412
    49  Ca   6.741141   3.570128   5.524828   3.660480   6.394651
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769819   0.000000
    33  H    2.498806   3.098947   0.000000
    34  H    2.500178   2.555037   1.756131   0.000000
    35  H    4.735324   4.529557   2.839015   3.931752   0.000000
    36  H    4.308547   3.028913   3.836222   2.742417   4.216708
    37  H    6.385143   5.053586   5.394611   4.902043   4.248107
    38  H    8.254736   7.059484   8.383879   8.742263   6.768785
    39  H    8.983178   8.046741   8.866877   9.535555   6.953115
    40  H    9.769852   8.664094   9.985123  10.434477   8.316106
    41  H   11.030307   9.882254  10.714026  11.207755   8.529664
    42  H   10.450423   9.104147  10.319637  10.546588   8.378404
    43  H    7.588386   6.554005   6.940437   7.511169   4.710772
    44  H   11.566233  10.293510  10.801688  11.112430   8.383504
    45  H   10.930161   9.778809   9.682222  10.009829   7.103531
    46  O    9.435497   8.719486   7.451364   7.880761   5.012558
    47  H   10.147422   9.531534   8.071857   8.621215   5.588085
    48  H    9.645064   8.871637   7.662729   7.896612   5.455305
    49  Ca   7.757012   6.968635   6.106542   6.695317   3.415135
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553145   0.000000
    38  H    7.327299   6.373419   0.000000
    39  H    8.430710   7.375062   1.783681   0.000000
    40  H    9.090665   8.085935   1.767532   1.768841   0.000000
    41  H    9.631989   8.018499   3.093343   2.536097   2.490442
    42  H    8.692276   7.117212   2.534017   3.092798   2.490550
    43  H    6.217076   4.852172   2.655230   2.742130   4.003809
    44  H    9.185529   7.019274   4.761779   4.714394   5.002159
    45  H    8.182963   5.787859   5.974397   5.945654   6.761825
    46  O    6.759995   4.799915   8.175484   8.189043   9.469787
    47  H    7.668419   5.772517   8.811566   8.657698  10.007964
    48  H    6.640003   4.648003   8.706118   8.875733  10.060209
    49  Ca   5.582171   3.804314   5.989101   6.020573   7.362308
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760727   0.000000
    43  H    3.840666   3.776624   0.000000
    44  H    2.853576   2.929220   4.217834   0.000000
    45  H    4.932006   4.963644   4.250032   2.552926   0.000000
    46  O    8.319777   8.303095   5.641059   6.615532   4.208087
    47  H    8.725368   8.872684   6.236123   6.999153   4.551395
    48  H    8.927125   8.757213   6.264834   7.058217   4.613385
    49  Ca   6.606445   6.574499   3.395530   5.583189   3.816062
                   46         47         48         49
    46  O    0.000000
    47  H    0.979204   0.000000
    48  H    0.978829   1.590663   0.000000
    49  Ca   2.391108   3.054667   3.077780   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.292554   -3.194861   -1.926563
      2          6           0        3.875006   -3.597022   -0.485292
      3          6           0        2.517941   -3.074344   -0.105370
      4          6           0        2.120610   -2.030826    0.716344
      5          7           0        1.323027   -3.582458   -0.633124
      6          6           0        0.269640   -2.862394   -0.142438
      7          7           0        0.714844   -1.895138    0.687133
      8          6           0        3.360605    3.725953   -2.347651
      9          6           0        3.649786    3.429465   -0.851228
     10          6           0        2.422730    3.030039   -0.078725
     11          6           0        1.921595    1.788986    0.279465
     12          7           0        1.479548    3.944956    0.408396
     13          6           0        0.467593    3.265331    1.028198
     14          7           0        0.697742    1.937015    0.971671
     15          6           0       -4.019802    0.188111   -3.534848
     16          6           0       -4.985126    0.038185   -2.340099
     17          6           0       -4.272512   -0.058368   -1.017258
     18          6           0       -2.932461    0.025129   -0.673558
     19          7           0       -4.936344   -0.266731    0.200482
     20          6           0       -4.020678   -0.304120    1.215188
     21          7           0       -2.776393   -0.129302    0.724127
     22          1           0        5.291610   -3.585727   -2.146716
     23          1           0        4.321091   -2.104914   -2.041374
     24          1           0        3.605327   -3.600836   -2.679779
     25          1           0        4.608388   -3.207703    0.229331
     26          1           0        3.897446   -4.690994   -0.387286
     27          1           0        2.750753   -1.400431    1.325331
     28          1           0        1.254628   -4.368117   -1.271098
     29          1           0       -0.760600   -3.061603   -0.394309
     30          1           0        2.938607    2.847834   -2.850345
     31          1           0        4.290005    3.997708   -2.859572
     32          1           0        2.657973    4.559875   -2.468800
     33          1           0        4.382794    2.618193   -0.778140
     34          1           0        4.114969    4.308666   -0.384989
     35          1           0        2.354824    0.822832    0.072753
     36          1           0        1.544468    4.953526    0.320368
     37          1           0       -0.380985    3.749012    1.486698
     38          1           0       -3.417085    1.101083   -3.452030
     39          1           0       -3.345685   -0.673561   -3.616531
     40          1           0       -4.589300    0.252952   -4.467292
     41          1           0       -5.607388   -0.856998   -2.483908
     42          1           0       -5.674494    0.894745   -2.319434
     43          1           0       -2.096542    0.193712   -1.334699
     44          1           0       -5.939768   -0.371885    0.308418
     45          1           0       -4.284765   -0.455333    2.250436
     46          8           0       -0.482209   -0.309824    4.046929
     47          1           0       -0.398246   -1.169107    4.508908
     48          1           0       -0.480843    0.406052    4.714481
     49         20           0       -0.535068   -0.047718    1.670818
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810436      0.1332300      0.1080592
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8131475442 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12413 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000195   -0.000155    0.000658 Ang=   0.08 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11943538     A.U. after    8 cycles
            NFock=  8  Conv=0.51D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12413 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006966   -0.000008493    0.000002413
      3        6          -0.000020095    0.000015956   -0.000022235
      4        6          -0.000003446    0.000034465    0.000002116
      5        7           0.000022771   -0.000011291    0.000002706
      6        6          -0.000058842   -0.000059596   -0.000024278
      7        7           0.000111093   -0.000020286    0.000007994
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000007915    0.000015254   -0.000003501
     10        6          -0.000001758   -0.000054799    0.000031057
     11        6          -0.000019676    0.000005100   -0.000003192
     12        7           0.000025191    0.000018953   -0.000039891
     13        6          -0.000025997    0.000032328    0.000053748
     14        7           0.000010442   -0.000032404   -0.000078252
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000015044   -0.000002157   -0.000012311
     17        6          -0.000036594    0.000041083    0.000031362
     18        6           0.000021251   -0.000037224    0.000021329
     19        7          -0.000007602   -0.000014216   -0.000037351
     20        6           0.000029003   -0.000055911    0.000029068
     21        7          -0.000040178    0.000031134   -0.000029372
     22        1           0.000001555    0.000001039   -0.000000338
     23        1           0.000000290    0.000002115   -0.000000311
     24        1           0.000001050    0.000000982   -0.000000129
     25        1          -0.000001479   -0.000000055    0.000001288
     26        1           0.000001137   -0.000000496   -0.000000845
     27        1          -0.000001029    0.000002776    0.000000949
     28        1          -0.000003139    0.000000165    0.000003313
     29        1           0.000002226    0.000011080    0.000005839
     30        1          -0.000000803    0.000003083   -0.000001356
     31        1          -0.000002876    0.000001252    0.000003048
     32        1          -0.000001208   -0.000000579    0.000004215
     33        1           0.000000294    0.000000744    0.000001274
     34        1          -0.000004111   -0.000003239   -0.000005790
     35        1           0.000006187    0.000000419   -0.000000941
     36        1          -0.000000338    0.000002763    0.000007500
     37        1           0.000003552   -0.000002874    0.000000449
     38        1           0.000003643   -0.000006149   -0.000004182
     39        1           0.000001675   -0.000002890    0.000002375
     40        1           0.000001431   -0.000002740    0.000002181
     41        1          -0.000008254   -0.000003507    0.000005679
     42        1           0.000002788   -0.000006099   -0.000001061
     43        1           0.000000711    0.000010761   -0.000000939
     44        1           0.000000437   -0.000000282    0.000004188
     45        1          -0.000004662    0.000016060   -0.000005222
     46        8           0.000032229    0.000005868   -0.000050571
     47        1          -0.000012026   -0.000022106    0.000046802
     48        1          -0.000056223   -0.000003720   -0.000020582
     49       20           0.000011629    0.000088728    0.000074577
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000111093 RMS     0.000023919

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000100956 RMS     0.000017822
 Search for a local minimum.
 Step number  47 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47
 DE= -2.59D-06 DEPred=-1.27D-06 R= 2.03D+00
 TightC=F SS=  1.41D+00  RLast= 1.40D-02 DXNew= 3.6199D+00 4.1910D-02
 Trust test= 2.03D+00 RLast= 1.40D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  0  1  0
     Eigenvalues ---    0.00018   0.00092   0.00114   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00277   0.00393   0.00477   0.00777
     Eigenvalues ---    0.01137   0.01385   0.01426   0.01509   0.01688
     Eigenvalues ---    0.01757   0.01862   0.01889   0.01929   0.02002
     Eigenvalues ---    0.02040   0.02218   0.02268   0.02340   0.02478
     Eigenvalues ---    0.02907   0.03284   0.03583   0.03732   0.04007
     Eigenvalues ---    0.04033   0.04131   0.04197   0.04475   0.04758
     Eigenvalues ---    0.05168   0.05322   0.05332   0.05335   0.05342
     Eigenvalues ---    0.05351   0.05397   0.05545   0.05548   0.05568
     Eigenvalues ---    0.06029   0.08436   0.09205   0.09338   0.09475
     Eigenvalues ---    0.09490   0.10076   0.10795   0.11684   0.12226
     Eigenvalues ---    0.12876   0.12916   0.12998   0.14527   0.15404
     Eigenvalues ---    0.15974   0.15985   0.15995   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16006
     Eigenvalues ---    0.16007   0.16010   0.16017   0.16020   0.16051
     Eigenvalues ---    0.16121   0.16202   0.16450   0.17851   0.20633
     Eigenvalues ---    0.20947   0.22041   0.22637   0.22784   0.23293
     Eigenvalues ---    0.23437   0.23629   0.23922   0.24139   0.24590
     Eigenvalues ---    0.24990   0.27397   0.27446   0.28055   0.31925
     Eigenvalues ---    0.32015   0.32425   0.33711   0.33719   0.33778
     Eigenvalues ---    0.33794   0.33874   0.33908   0.34022   0.34025
     Eigenvalues ---    0.34095   0.34100   0.34114   0.34210   0.34237
     Eigenvalues ---    0.34320   0.34546   0.35724   0.36136   0.36241
     Eigenvalues ---    0.36324   0.36359   0.36409   0.39157   0.39311
     Eigenvalues ---    0.40342   0.42595   0.42702   0.43022   0.45329
     Eigenvalues ---    0.45429   0.45515   0.45579   0.45664   0.46655
     Eigenvalues ---    0.49065   0.49393   0.49706   0.52411   0.52946
     Eigenvalues ---    0.54329   0.54789   0.562861000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-3.20639784D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.65202   -0.60262   -0.19936    0.26466   -0.11470
 Iteration  1 RMS(Cart)=  0.00395932 RMS(Int)=  0.00000391
 Iteration  2 RMS(Cart)=  0.00000700 RMS(Int)=  0.00000113
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000113
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00002   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93568   0.00000  -0.00004   0.00003  -0.00001   2.93567
    R2        2.06954   0.00000   0.00001  -0.00001   0.00000   2.06953
    R3        2.07180   0.00000   0.00001   0.00001   0.00001   2.07181
    R4        2.07391   0.00000  -0.00001   0.00000  -0.00001   2.07390
    R5        2.84035   0.00000   0.00003  -0.00002   0.00001   2.84037
    R6        2.07018   0.00000   0.00001   0.00000   0.00000   2.07019
    R7        2.07602   0.00000   0.00001   0.00000   0.00000   2.07602
    R8        2.61986   0.00000  -0.00001   0.00002   0.00000   2.61986
    R9        2.64867   0.00001   0.00008   0.00001   0.00009   2.64876
   R10        2.66943   0.00001   0.00003   0.00000   0.00004   2.66947
   R11        2.03998   0.00000   0.00000   0.00001   0.00001   2.03999
   R12        2.58339  -0.00001  -0.00002  -0.00001  -0.00003   2.58336
   R13        1.91688   0.00000  -0.00001   0.00001   0.00000   1.91689
   R14        2.55076   0.00000  -0.00007   0.00001  -0.00005   2.55071
   R15        2.03926   0.00000  -0.00001   0.00000  -0.00001   2.03925
   R16        4.60678  -0.00001   0.00105  -0.00011   0.00094   4.60772
   R17        2.93414   0.00000   0.00002  -0.00001   0.00002   2.93416
   R18        2.07171   0.00000   0.00001  -0.00002   0.00000   2.07171
   R19        2.06983   0.00000  -0.00001   0.00001   0.00000   2.06983
   R20        2.07336   0.00000  -0.00001   0.00000  -0.00001   2.07335
   R21        2.84212   0.00000   0.00002  -0.00003  -0.00001   2.84211
   R22        2.07079   0.00000   0.00000  -0.00001  -0.00001   2.07078
   R23        2.07592   0.00000   0.00000   0.00001   0.00001   2.07593
   R24        2.61824  -0.00001  -0.00002  -0.00001  -0.00004   2.61820
   R25        2.64828   0.00003   0.00016   0.00004   0.00020   2.64848
   R26        2.67173   0.00001   0.00010   0.00000   0.00010   2.67182
   R27        2.03869   0.00000   0.00000   0.00000   0.00000   2.03869
   R28        2.58423  -0.00002  -0.00010  -0.00004  -0.00014   2.58409
   R29        1.91710   0.00000  -0.00001   0.00001   0.00000   1.91710
   R30        2.54979   0.00002  -0.00004   0.00004   0.00000   2.54979
   R31        2.03902   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60868  -0.00003   0.00068  -0.00019   0.00049   4.60917
   R33        2.91640   0.00001  -0.00004   0.00004   0.00000   2.91640
   R34        2.07323  -0.00001   0.00000  -0.00002  -0.00002   2.07322
   R35        2.07318   0.00000   0.00001   0.00000   0.00001   2.07319
   R36        2.06835   0.00000   0.00000   0.00001   0.00001   2.06836
   R37        2.84531   0.00000   0.00000   0.00001   0.00001   2.84532
   R38        2.07805   0.00000   0.00001  -0.00001   0.00000   2.07805
   R39        2.07814   0.00000   0.00000   0.00000   0.00000   2.07814
   R40        2.61905  -0.00002   0.00010  -0.00006   0.00004   2.61909
   R41        2.65032   0.00003  -0.00019   0.00007  -0.00012   2.65021
   R42        2.67363   0.00002  -0.00013   0.00004  -0.00008   2.67355
   R43        2.03906   0.00000   0.00000   0.00000   0.00000   2.03905
   R44        2.58380  -0.00002   0.00012  -0.00002   0.00009   2.58389
   R45        1.91746   0.00000   0.00001   0.00000   0.00000   1.91746
   R46        2.54934   0.00001  -0.00002   0.00002   0.00001   2.54935
   R47        2.03911   0.00000  -0.00001   0.00001   0.00000   2.03911
   R48        4.60039  -0.00003  -0.00008  -0.00012  -0.00020   4.60020
   R49        1.85043   0.00001   0.00001   0.00001   0.00002   1.85045
   R50        1.84972   0.00002  -0.00003   0.00004   0.00001   1.84973
   R51        4.51854   0.00004  -0.00154   0.00017  -0.00136   4.51717
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    A2        1.94069   0.00000   0.00000  -0.00001  -0.00002   1.94067
    A3        1.95268   0.00000   0.00000  -0.00003  -0.00002   1.95266
    A4        1.88602   0.00000  -0.00001   0.00000  -0.00001   1.88601
    A5        1.87680   0.00000   0.00002   0.00004   0.00006   1.87687
    A6        1.88829   0.00000  -0.00003   0.00000  -0.00002   1.88827
    A7        1.96835   0.00000   0.00004  -0.00009  -0.00005   1.96830
    A8        1.91057   0.00000   0.00000   0.00000   0.00001   1.91057
    A9        1.91247   0.00000   0.00000   0.00002   0.00001   1.91249
   A10        1.89227   0.00000   0.00009   0.00006   0.00015   1.89242
   A11        1.92003   0.00000  -0.00010  -0.00001  -0.00011   1.91992
   A12        1.85670   0.00000  -0.00003   0.00002  -0.00001   1.85668
   A13        2.30545   0.00002   0.00030   0.00005   0.00036   2.30581
   A14        2.15135  -0.00002  -0.00025  -0.00010  -0.00035   2.15100
   A15        1.82524   0.00000  -0.00005   0.00003  -0.00002   1.82522
   A16        1.92331   0.00000   0.00001  -0.00001   0.00000   1.92331
   A17        2.22260   0.00000  -0.00005   0.00002  -0.00003   2.22257
   A18        2.13706   0.00000   0.00003  -0.00001   0.00002   2.13707
   A19        1.90796  -0.00001   0.00002  -0.00005  -0.00002   1.90794
   A20        2.18350   0.00000  -0.00006   0.00000  -0.00006   2.18344
   A21        2.19167   0.00001   0.00003   0.00005   0.00008   2.19175
   A22        1.92185   0.00001   0.00000   0.00005   0.00005   1.92190
   A23        2.15871   0.00000   0.00005   0.00000   0.00005   2.15876
   A24        2.20262  -0.00001  -0.00004  -0.00005  -0.00010   2.20252
   A25        1.84638  -0.00001   0.00002  -0.00003  -0.00001   1.84637
   A26        2.18302  -0.00009  -0.00051  -0.00009  -0.00060   2.18242
   A27        2.24200   0.00010   0.00058   0.00010   0.00068   2.24268
   A28        1.93978   0.00000  -0.00005   0.00002  -0.00003   1.93974
   A29        1.91748   0.00000   0.00000  -0.00003  -0.00002   1.91746
   A30        1.95070   0.00001   0.00001   0.00005   0.00005   1.95075
   A31        1.88709   0.00000   0.00000  -0.00001  -0.00001   1.88708
   A32        1.88773   0.00000  -0.00001   0.00000   0.00000   1.88773
   A33        1.87886   0.00000   0.00005  -0.00004   0.00001   1.87887
   A34        1.97554   0.00001  -0.00008   0.00003  -0.00005   1.97550
   A35        1.90735   0.00000  -0.00003   0.00000  -0.00003   1.90732
   A36        1.91249   0.00000   0.00004   0.00004   0.00008   1.91257
   A37        1.89112   0.00000   0.00018  -0.00006   0.00013   1.89125
   A38        1.91776  -0.00001  -0.00014   0.00002  -0.00012   1.91764
   A39        1.85559   0.00000   0.00002  -0.00004  -0.00001   1.85557
   A40        2.29933   0.00002   0.00057   0.00004   0.00061   2.29994
   A41        2.15826  -0.00002  -0.00051  -0.00007  -0.00058   2.15768
   A42        1.82502   0.00000  -0.00007   0.00004  -0.00003   1.82499
   A43        1.92398   0.00000   0.00001   0.00001   0.00002   1.92400
   A44        2.22358   0.00000  -0.00010   0.00003  -0.00007   2.22351
   A45        2.13553  -0.00001   0.00009  -0.00004   0.00005   2.13558
   A46        1.90829  -0.00001   0.00005  -0.00008  -0.00003   1.90826
   A47        2.18440   0.00000  -0.00012   0.00002  -0.00011   2.18429
   A48        2.19046   0.00001   0.00007   0.00006   0.00013   2.19059
   A49        1.92202   0.00001   0.00001   0.00008   0.00009   1.92211
   A50        2.15529   0.00000   0.00008  -0.00002   0.00006   2.15535
   A51        2.20588  -0.00001  -0.00009  -0.00006  -0.00015   2.20573
   A52        1.84547  -0.00001   0.00000  -0.00006  -0.00005   1.84542
   A53        2.08602  -0.00004  -0.00041  -0.00019  -0.00060   2.08542
   A54        2.35030   0.00005   0.00034   0.00023   0.00057   2.35087
   A55        1.94554  -0.00001   0.00002  -0.00003   0.00000   1.94553
   A56        1.94516   0.00000   0.00004  -0.00001   0.00003   1.94519
   A57        1.91752   0.00000  -0.00002   0.00001  -0.00001   1.91751
   A58        1.89827   0.00000  -0.00001   0.00002   0.00001   1.89829
   A59        1.87639   0.00000   0.00001   0.00001   0.00002   1.87641
   A60        1.87844   0.00000  -0.00004  -0.00001  -0.00006   1.87839
   A61        1.97180   0.00000   0.00000  -0.00003  -0.00003   1.97177
   A62        1.90900   0.00000   0.00001  -0.00004  -0.00003   1.90897
   A63        1.90814   0.00000   0.00002   0.00001   0.00003   1.90817
   A64        1.90764   0.00000   0.00005  -0.00002   0.00003   1.90767
   A65        1.90723   0.00000  -0.00005   0.00006   0.00002   1.90725
   A66        1.85647   0.00000  -0.00004   0.00002  -0.00002   1.85645
   A67        2.30720   0.00002  -0.00022   0.00001  -0.00021   2.30699
   A68        2.15118  -0.00001   0.00018   0.00001   0.00020   2.15138
   A69        1.82480   0.00000   0.00003  -0.00002   0.00001   1.82481
   A70        1.92311   0.00000  -0.00003   0.00002  -0.00001   1.92310
   A71        2.22246   0.00000  -0.00006  -0.00001  -0.00007   2.22239
   A72        2.13755   0.00000   0.00009  -0.00001   0.00008   2.13763
   A73        1.90864   0.00000   0.00000   0.00002   0.00002   1.90866
   A74        2.18442   0.00000   0.00014  -0.00004   0.00010   2.18452
   A75        2.19013   0.00000  -0.00014   0.00002  -0.00012   2.19001
   A76        1.92197   0.00000  -0.00004  -0.00002  -0.00006   1.92191
   A77        2.15548   0.00001  -0.00012   0.00006  -0.00006   2.15543
   A78        2.20573  -0.00001   0.00016  -0.00004   0.00012   2.20585
   A79        1.84626   0.00000   0.00004   0.00000   0.00004   1.84630
   A80        2.07381  -0.00002   0.00006   0.00011   0.00016   2.07397
   A81        2.36309   0.00002  -0.00010  -0.00011  -0.00020   2.36289
   A82        1.89644   0.00001  -0.00008   0.00002  -0.00006   1.89637
   A83        2.17356  -0.00008   0.00030  -0.00055  -0.00025   2.17331
   A84        2.21127   0.00007  -0.00015   0.00046   0.00032   2.21159
   A85        1.81509   0.00005   0.00039   0.00067   0.00106   1.81615
   A86        1.86475  -0.00004  -0.00087  -0.00101  -0.00187   1.86288
   A87        1.88239  -0.00007  -0.00049  -0.00128  -0.00177   1.88062
   A88        1.96188   0.00002   0.00054   0.00025   0.00078   1.96266
   A89        1.94219  -0.00003  -0.00104   0.00036  -0.00068   1.94151
   A90        1.98572   0.00006   0.00132   0.00084   0.00216   1.98788
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    D2        1.01782   0.00000  -0.00001   0.00012   0.00011   1.01793
    D3       -1.01212   0.00000   0.00003   0.00008   0.00012  -1.01200
    D4        1.03928   0.00000   0.00015   0.00014   0.00029   1.03957
    D5       -1.06891   0.00000   0.00000   0.00012   0.00013  -1.06878
    D6       -3.09884   0.00000   0.00004   0.00009   0.00013  -3.09871
    D7       -1.07433   0.00000   0.00018   0.00017   0.00035  -1.07397
    D8        3.10067   0.00000   0.00004   0.00015   0.00019   3.10086
    D9        1.07074   0.00000   0.00008   0.00011   0.00019   1.07093
   D10       -1.82574   0.00000   0.00059   0.00148   0.00207  -1.82367
   D11        1.25601   0.00000   0.00072   0.00113   0.00185   1.25786
   D12        0.29287   0.00000   0.00068   0.00147   0.00215   0.29501
   D13       -2.90857   0.00000   0.00081   0.00112   0.00193  -2.90664
   D14        2.31661   0.00000   0.00064   0.00152   0.00216   2.31877
   D15       -0.88482   0.00000   0.00076   0.00118   0.00194  -0.88289
   D16        3.08318   0.00000   0.00009  -0.00024  -0.00015   3.08302
   D17       -0.08095   0.00000  -0.00006  -0.00034  -0.00040  -0.08135
   D18       -0.00672   0.00000  -0.00001   0.00006   0.00005  -0.00667
   D19        3.11234   0.00000  -0.00017  -0.00003  -0.00020   3.11214
   D20       -3.09292   0.00000   0.00000   0.00004   0.00003  -3.09289
   D21        0.05932   0.00000   0.00011   0.00016   0.00027   0.05959
   D22        0.00280   0.00000   0.00011  -0.00023  -0.00012   0.00268
   D23       -3.12815   0.00000   0.00022  -0.00010   0.00012  -3.12803
   D24        0.00819   0.00000  -0.00008   0.00012   0.00004   0.00823
   D25       -2.98053  -0.00002  -0.00072   0.00021  -0.00051  -2.98104
   D26       -3.11218   0.00000   0.00006   0.00021   0.00027  -3.11191
   D27        0.18229  -0.00002  -0.00058   0.00030  -0.00028   0.18201
   D28        0.00229   0.00000  -0.00016   0.00032   0.00016   0.00244
   D29       -3.13502   0.00000  -0.00011  -0.00002  -0.00013  -3.13516
   D30        3.13317   0.00000  -0.00028   0.00019  -0.00008   3.13309
   D31       -0.00414   0.00000  -0.00022  -0.00015  -0.00037  -0.00451
   D32       -0.00629   0.00000   0.00015  -0.00027  -0.00012  -0.00641
   D33        2.97548   0.00000   0.00068  -0.00038   0.00030   2.97578
   D34        3.13089   0.00001   0.00009   0.00008   0.00018   3.13106
   D35       -0.17053   0.00001   0.00063  -0.00003   0.00060  -0.16993
   D36        0.79169  -0.00003   0.00012   0.00013   0.00024   0.79193
   D37        2.86991   0.00000   0.00053   0.00027   0.00080   2.87070
   D38       -1.27205   0.00000   0.00133  -0.00003   0.00130  -1.27075
   D39       -2.16166  -0.00005  -0.00058   0.00025  -0.00034  -2.16200
   D40       -0.08345  -0.00002  -0.00018   0.00040   0.00022  -0.08323
   D41        2.05778  -0.00001   0.00063   0.00009   0.00072   2.05850
   D42       -1.04097   0.00000  -0.00023   0.00026   0.00002  -1.04095
   D43        1.06826   0.00000  -0.00007   0.00020   0.00014   1.06839
   D44        3.09504   0.00000  -0.00003   0.00018   0.00015   3.09518
   D45       -3.12879   0.00000  -0.00021   0.00027   0.00007  -3.12872
   D46       -1.01956   0.00000  -0.00004   0.00022   0.00018  -1.01938
   D47        1.00722   0.00000  -0.00001   0.00020   0.00019   1.00741
   D48        1.06990   0.00000  -0.00028   0.00031   0.00003   1.06993
   D49       -3.10405   0.00000  -0.00011   0.00025   0.00014  -3.10391
   D50       -1.07727   0.00000  -0.00008   0.00023   0.00016  -1.07712
   D51        1.70337   0.00000  -0.00023   0.00128   0.00105   1.70442
   D52       -1.39571   0.00000   0.00019   0.00092   0.00112  -1.39460
   D53       -0.41502   0.00000  -0.00027   0.00130   0.00103  -0.41400
   D54        2.76908   0.00000   0.00015   0.00095   0.00109   2.77017
   D55       -2.43555   0.00001  -0.00033   0.00137   0.00104  -2.43452
   D56        0.74854   0.00000   0.00009   0.00102   0.00110   0.74965
   D57       -3.10526  -0.00001   0.00024  -0.00017   0.00007  -3.10520
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   D59       -0.00022   0.00000  -0.00013   0.00013  -0.00001  -0.00023
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   D61        3.10989   0.00000  -0.00014   0.00012  -0.00002   3.10987
   D62       -0.04024   0.00001  -0.00116   0.00036  -0.00079  -0.04103
   D63        0.00106   0.00000   0.00017  -0.00015   0.00002   0.00108
   D64        3.13412   0.00000  -0.00085   0.00009  -0.00076   3.13336
   D65       -0.00069   0.00000   0.00005  -0.00006  -0.00001  -0.00070
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   D68       -0.03584   0.00000  -0.00113  -0.00010  -0.00123  -0.03707
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   D71       -3.13459   0.00000   0.00088  -0.00012   0.00076  -3.13383
   D72        0.00820   0.00000   0.00111  -0.00016   0.00094   0.00915
   D73        0.00137   0.00000   0.00006  -0.00004   0.00002   0.00139
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   D75       -3.14147   0.00000  -0.00018   0.00000  -0.00017   3.14154
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   D77       -0.10256   0.00001  -0.00111  -0.00137  -0.00248  -0.10504
   D78       -2.11317   0.00002  -0.00056  -0.00069  -0.00124  -2.11441
   D79        1.91956  -0.00005  -0.00194  -0.00234  -0.00428   1.91528
   D80        2.97323   0.00001  -0.00270  -0.00161  -0.00431   2.96893
   D81        0.96262   0.00002  -0.00216  -0.00092  -0.00307   0.95955
   D82       -1.28783  -0.00006  -0.00354  -0.00257  -0.00611  -1.29394
   D83       -1.06402   0.00000  -0.00003   0.00022   0.00019  -1.06384
   D84        3.09016   0.00000  -0.00010   0.00029   0.00019   3.09035
   D85        1.06384   0.00000  -0.00007   0.00028   0.00021   1.06405
   D86        1.06054   0.00000   0.00001   0.00022   0.00022   1.06077
   D87       -1.06846   0.00000  -0.00007   0.00029   0.00023  -1.06824
   D88       -3.09478   0.00000  -0.00004   0.00028   0.00025  -3.09453
   D89        3.14101   0.00000  -0.00004   0.00021   0.00017   3.14118
   D90        1.01201   0.00000  -0.00011   0.00028   0.00017   1.01218
   D91       -1.01431   0.00000  -0.00008   0.00027   0.00019  -1.01412
   D92        0.06162  -0.00001  -0.00110  -0.00039  -0.00149   0.06013
   D93       -3.08385   0.00000  -0.00140   0.00008  -0.00132  -3.08517
   D94        2.19139  -0.00001  -0.00105  -0.00047  -0.00153   2.18986
   D95       -0.95409  -0.00001  -0.00135  -0.00001  -0.00136  -0.95545
   D96       -2.06675  -0.00001  -0.00109  -0.00042  -0.00152  -2.06827
   D97        1.07096   0.00000  -0.00139   0.00004  -0.00135   1.06961
   D98        3.13884   0.00000  -0.00005  -0.00005  -0.00011   3.13873
   D99        0.00950   0.00000  -0.00025   0.00033   0.00008   0.00958
   D100       0.00060  -0.00001   0.00020  -0.00046  -0.00025   0.00035
   D101      -3.12874   0.00000   0.00001  -0.00008  -0.00007  -3.12881
   D102      -3.13909   0.00000   0.00006   0.00000   0.00006  -3.13903
   D103       0.00140   0.00000   0.00016  -0.00020  -0.00004   0.00136
   D104      -0.00047   0.00001  -0.00016   0.00035   0.00019  -0.00028
   D105       3.14002   0.00000  -0.00006   0.00016   0.00009   3.14011
   D106      -0.00051   0.00000  -0.00017   0.00039   0.00023  -0.00029
   D107       3.13552  -0.00001  -0.00016  -0.00010  -0.00026   3.13525
   D108       3.12953   0.00000   0.00002   0.00004   0.00005   3.12958
   D109      -0.01763  -0.00001   0.00002  -0.00046  -0.00044  -0.01806
   D110       0.00017   0.00000   0.00007  -0.00012  -0.00006   0.00011
   D111      -3.13948  -0.00001  -0.00001  -0.00030  -0.00031  -3.13979
   D112      -3.14032   0.00000  -0.00003   0.00007   0.00004  -3.14028
   D113       0.00322   0.00000  -0.00011  -0.00011  -0.00021   0.00301
   D114       0.00021   0.00000   0.00006  -0.00016  -0.00010   0.00010
   D115      -3.13445   0.00001   0.00006   0.00045   0.00051  -3.13394
   D116       3.13978   0.00000   0.00013   0.00003   0.00016   3.13994
   D117       0.00513   0.00002   0.00013   0.00064   0.00077   0.00590
   D118      -1.07487  -0.00005  -0.00012  -0.00227  -0.00238  -1.07725
   D119       0.90544   0.00000   0.00012  -0.00193  -0.00181   0.90364
   D120       3.13302   0.00003   0.00029  -0.00049  -0.00020   3.13282
   D121       2.05910  -0.00006  -0.00011  -0.00294  -0.00305   2.05605
   D122      -2.24377  -0.00001   0.00013  -0.00260  -0.00247  -2.24625
   D123      -0.01619   0.00002   0.00030  -0.00117  -0.00087  -0.01706
   D124      -0.48847   0.00004  -0.00682   0.00392  -0.00290  -0.49136
   D125      -2.46875   0.00002  -0.00647   0.00366  -0.00281  -2.47156
   D126       1.57672  -0.00003  -0.00743   0.00231  -0.00513   1.57160
   D127       2.57885   0.00000  -0.00538   0.00248  -0.00290   2.57595
   D128       0.59857  -0.00001  -0.00503   0.00222  -0.00281   0.59576
   D129      -1.63914  -0.00006  -0.00600   0.00087  -0.00513  -1.64427
         Item               Value     Threshold  Converged?
 Maximum Force            0.000101     0.000450     YES
 RMS     Force            0.000018     0.000300     YES
 Maximum Displacement     0.023252     0.001800     NO 
 RMS     Displacement     0.003960     0.001200     NO 
 Predicted change in Energy=-8.429890D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.337227   -3.176334    1.615683
      3          6           0       -2.084437   -2.771584    0.890510
      4          6           0       -1.841657   -1.814922   -0.083079
      5          7           0       -0.824907   -3.320808    1.167277
      6          6           0        0.116858   -2.707249    0.389162
      7          7           0       -0.463685   -1.771123   -0.390927
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.692500    3.831861    1.340114
     10          6           0       -1.702331    3.299286    0.341176
     11          6           0       -1.362007    2.006230   -0.021837
     12          7           0       -0.854528    4.114132   -0.421388
     13          6           0       -0.051341    3.328100   -1.200449
     14          7           0       -0.328300    2.025024   -0.986264
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.874449   -0.021485    1.067508
     17          6           0        4.866424   -0.160943   -0.042225
     18          6           0        3.489081   -0.009661   -0.072809
     19          7           0        5.213128   -0.499114   -1.358373
     20          6           0        4.083419   -0.544035   -2.127363
     21          7           0        3.000439   -0.250003   -1.378592
     22          1           0       -4.320641   -2.956469    3.552644
     23          1           0       -3.333391   -1.553251    3.103064
     24          1           0       -2.558864   -3.044495    3.680913
     25          1           0       -4.198957   -2.790658    1.059997
     26          1           0       -3.433885   -4.270657    1.616826
     27          1           0       -2.566181   -1.187065   -0.579276
     28          1           0       -0.646444   -4.064202    1.833960
     29          1           0        1.166532   -2.956646    0.411360
     30          1           0       -1.562261    3.339729    3.162428
     31          1           0       -2.814652    4.576179    3.388834
     32          1           0       -1.293787    4.999289    2.588695
     33          1           0       -3.461868    3.068947    1.503924
     34          1           0       -3.209449    4.706992    0.923359
     35          1           0       -1.782799    1.087413    0.355757
     36          1           0       -0.846741    5.128410   -0.402376
     37          1           0        0.689678    3.721785   -1.878797
     38          1           0        4.669085    1.224278    2.416593
     39          1           0        4.547222   -0.524969    2.743428
     40          1           0        6.002137    0.370127    3.202473
     41          1           0        6.466004   -0.945675    1.139480
     42          1           0        6.582872    0.781073    0.815750
     43          1           0        2.842219    0.261808    0.747045
     44          1           0        6.156166   -0.680451   -1.686040
     45          1           0        4.088198   -0.784770   -3.179205
     46          8           0       -0.022565   -0.502755   -4.052897
     47          1           0       -0.253188   -1.384878   -4.410017
     48          1           0       -0.150280    0.163750   -4.758286
     49         20           0        0.606314   -0.081323   -1.785552
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553489   0.000000
     3  C    2.545649   1.503057   0.000000
     4  C    3.612814   2.641205   1.386370   0.000000
     5  N    3.262693   2.556108   1.401664   2.205643   0.000000
     6  C    4.413523   3.695280   2.258581   2.203416   1.367055
     7  N    4.617034   3.776022   2.295613   1.412620   2.227106
     8  C    6.995964   7.574908   7.211012   6.638650   7.780212
     9  C    6.743960   7.043182   6.646606   5.885199   7.394487
    10  C    6.758580   6.799331   6.107637   5.133666   6.728889
    11  C    5.945386   5.782900   4.917498   3.851625   5.484505
    12  N    8.022315   7.966451   7.116659   6.020179   7.602832
    13  C    8.069046   7.812509   6.761045   5.559174   7.100176
    14  N    6.904873   6.548121   5.441851   4.225065   5.784658
    15  C    9.117364   9.271121   8.071373   7.790358   7.154804
    16  C    9.831330   9.752361   8.422484   8.004908   7.468391
    17  C    9.164118   8.896130   7.483309   6.909100   6.621095
    18  C    8.007330   7.712153   6.294466   5.628129   5.577813
    19  N    9.909311   9.440396   7.967186   7.288876   7.127323
    20  C    9.341615   8.718106   7.218863   6.395372   6.531216
    21  N    8.145948   7.595730   6.112542   5.251021   5.526714
    22  H    1.095151   2.183406   3.481630   4.546094   4.247690
    23  H    1.096356   2.201526   2.817732   3.527782   3.628225
    24  H    1.097461   2.210975   2.843573   4.024161   3.066157
    25  H    2.178947   1.095496   2.121387   2.795630   3.417130
    26  H    2.182644   1.098585   2.143773   3.384598   2.812663
    27  H    4.020407   3.060971   2.214283   1.079514   3.261186
    28  H    3.323095   2.841878   2.151461   3.187921   1.014372
    29  H    5.282410   4.667173   3.291296   3.255335   2.160985
    30  H    6.259468   6.928347   6.540827   6.097688   6.991928
    31  H    7.253442   7.969856   7.795156   7.338056   8.441374
    32  H    7.942894   8.483114   7.993462   7.339756   8.453655
    33  H    5.929713   6.247524   6.032031   5.384778   6.920683
    34  H    7.665571   7.914699   7.562792   6.739371   8.378013
    35  H    4.890538   4.709904   3.907532   2.935913   4.583506
    36  H    8.888796   8.901902   8.100207   7.021514   8.593810
    37  H    9.039928   8.718452   7.584763   6.347235   7.821167
    38  H    8.960204   9.171035   7.994117   7.607553   7.238961
    39  H    8.217396   8.394408   7.242892   7.104287   6.257854
    40  H    9.860476  10.115286   8.978207   8.780342   8.023313
    41  H   10.182055  10.065085   8.746769   8.442006   7.668077
    42  H   10.780061  10.710244   9.367455   8.861139   8.474916
    43  H    7.256660   7.124669   5.787399   5.190434   5.143884
    44  H   10.842774  10.356414   8.883636   8.235392   7.990512
    45  H    9.921409   9.156826   7.655810   6.768337   7.032922
    46  O    8.168357   7.089979   5.816887   4.559642   5.986267
    47  H    8.212010   7.002118   5.776851   4.629315   5.931348
    48  H    8.929632   7.870214   6.653274   5.351024   6.907211
    49  Ca   6.793063   6.057971   4.651769   3.449108   4.611058
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349778   0.000000
     8  C    7.605754   6.914953   0.000000
     9  C    7.180304   6.273560   1.552688   0.000000
    10  C    6.276162   5.270604   2.551811   1.503978   0.000000
    11  C    4.957101   3.900206   3.567832   2.637812   1.385493
    12  N    6.937710   5.898297   3.342984   2.561387   1.401516
    13  C    6.243444   5.179520   4.469016   3.699183   2.259027
    14  N    4.948168   3.844930   4.616384   3.777054   2.296476
    15  C    6.262388   6.676284   8.270198   8.748152   7.843110
    16  C    6.389314   6.734998   9.126475   9.397617   8.304376
    17  C    5.406306   5.578919   8.625319   8.659716   7.434293
    18  C    4.343073   4.339159   7.491413   7.413878   6.170192
    19  N    5.822517   5.897471   9.556741   9.409471   8.070928
    20  C    5.171653   5.019672   9.135927   8.779803   7.371546
    21  N    4.180676   3.910172   7.873004   7.514156   6.137679
    22  H    5.455376   5.642066   7.565434   7.323084   7.503569
    23  H    4.538854   4.526661   5.917463   5.702470   5.816829
    24  H    4.255449   4.753013   7.336821   7.265086   7.220184
    25  H    4.368436   4.134839   7.504286   6.797473   6.620971
    26  H    4.069297   4.370450   8.660018   8.141070   7.869536
    27  H    3.232264   2.190226   6.335605   5.374908   4.660559
    28  H    2.124004   3.200271   8.434829   8.171784   7.587111
    29  H    1.079123   2.169501   8.179206   7.863748   6.882730
    30  H    6.861224   6.320919   1.096301   2.200106   2.825017
    31  H    8.404768   7.752541   1.095307   2.183160   3.486536
    32  H    8.137481   7.443501   1.097171   2.208675   2.847501
    33  H    6.885813   6.000487   2.176075   1.095810   2.121559
    34  H    8.143749   7.157691   2.181964   1.098533   2.142890
    35  H    4.243734   3.235557   3.912612   3.054261   2.213384
    36  H    7.934268   6.910168   3.451562   2.850288   2.151883
    37  H    6.841363   5.806552   5.356487   4.670400   3.290668
    38  H    6.347453   6.572665   7.353773   7.883606   7.014838
    39  H    5.471110   6.040386   8.116480   8.565327   7.710554
    40  H    7.212591   7.700930   8.930657   9.541944   8.725011
    41  H    6.631574   7.144515  10.072534  10.331665   9.240058
    42  H    7.359328   7.591030   9.474003   9.778282   8.672439
    43  H    4.046106   4.044353   6.579278   6.612876   5.481235
    44  H    6.699822   6.832957  10.508064  10.383519   9.039020
    45  H    5.674567   5.428354   9.855601   9.365650   7.912194
    46  O    4.960960   3.900432   8.479377   7.416334   6.048554
    47  H    4.991765   4.043090   9.222838   8.138096   6.827535
    48  H    5.900019   4.787043   8.694182   7.557010   6.184251
    49  Ca   3.444479   2.438299   6.750011   5.997080   4.613169
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204637   0.000000
    13  C    2.203250   1.367440   0.000000
    14  N    1.413868   2.227189   1.349292   0.000000
    15  C    7.240787   7.735972   7.097170   6.753625   0.000000
    16  C    7.593720   8.037367   7.174840   6.846917   1.543293
    17  C    6.594725   7.151875   6.139977   5.714439   2.542202
    18  C    5.253519   5.999509   4.994678   4.421169   3.064966
    19  N    7.162086   7.679612   6.510541   6.100587   3.872967
    20  C    6.371009   6.999442   5.740108   5.231198   4.775422
    21  N    5.095323   5.901075   4.706158   4.050948   4.447834
    22  H    6.794027   8.820446   8.961842   7.832991  10.142432
    23  H    5.130425   7.119392   7.288323   6.209446   8.779383
    24  H    6.375943   8.424938   8.409835   7.242788   8.556472
    25  H    5.677040   7.813823   7.729911   6.508453  10.007923
    26  H    6.810081   9.006225   8.781785   7.487078   9.817227
    27  H    3.458021   5.572914   5.205477   3.935895   8.483310
    28  H    6.387970   8.486168   8.012984   6.718151   7.329546
    29  H    5.586708   7.400949   6.601452   5.385620   5.572604
    30  H    3.458014   3.734210   4.617110   4.523578   7.482054
    31  H    4.510819   4.309682   5.500464   5.641970   9.166835
    32  H    3.972145   3.168130   4.323674   4.749605   8.050727
    33  H    2.804770   3.405504   4.360331   4.136431   9.172635
    34  H    3.405958   2.775874   4.047906   4.375000   9.646496
    35  H    1.078827   3.259857   3.231161   2.189909   7.355881
    36  H    3.187212   1.014486   2.123840   3.200111   8.273437
    37  H    3.255894   2.159295   1.079007   2.170690   7.144594
    38  H    6.552211   6.849503   6.308049   6.098729   1.097098
    39  H    6.998045   7.792061   7.179630   6.647088   1.097083
    40  H    8.203878   8.611840   8.048597   7.769082   1.094530
    41  H    8.446310   9.034829   8.137334   7.714040   2.171879
    42  H    8.082306   8.243465   7.386825   7.249756   2.171324
    43  H    4.616243   5.465489   4.644089   4.020632   2.921681
    44  H    8.155412   8.587037   7.405230   7.060990   4.332755
    45  H    6.889368   7.485676   6.161734   5.675332   5.826955
    46  O    4.933412   5.932593   4.776268   3.985897   8.382387
    47  H    5.655547   6.819815   5.705631   4.832717   8.925181
    48  H    5.224650   5.908483   4.762469   4.210010   8.981879
    49  Ca   3.367916   4.647241   3.521224   2.439070   6.268496
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505679   0.000000
    18  C    2.643944   1.385964   0.000000
    19  N    2.559369   1.402429   2.205579   0.000000
    20  C    3.699736   2.260012   2.204537   1.367336   0.000000
    21  N    3.780946   2.296890   1.414781   2.226759   1.349058
    22  H   10.896325  10.253790   9.100513  11.002247  10.426435
    23  H    9.553748   8.892037   7.682119   9.698382   9.131536
    24  H    9.332162   8.792698   7.738106   9.606104   9.171057
    25  H   10.447099   9.503232   8.253673   9.984339   9.154470
    26  H   10.247063   9.409428   8.302916   9.891773   9.187846
    27  H    8.678404   7.522298   6.189425   7.848434   6.857641
    28  H    7.710581   7.010508   6.097347   7.565410   7.103187
    29  H    5.586607   4.659495   3.783302   5.054340   4.557854
    30  H    8.425622   7.990776   6.870315   9.004458   8.656744
    31  H   10.100869   9.654606   8.529358  10.617902  10.209231
    32  H    8.882893   8.455645   7.419502   9.388915   9.048977
    33  H    9.844188   9.065496   7.763994   9.807108   9.119827
    34  H   10.241897   9.478864   8.252846  10.161183   9.490316
    35  H    7.769793   6.777090   5.401848   7.375521   6.575714
    36  H    8.593972   7.794049   6.731102   8.324960   7.710945
    37  H    7.040925   5.991141   5.002193   6.208738   5.456783
    38  H    2.196556   2.829057   3.018632   4.185264   4.910954
    39  H    2.196300   2.827414   3.052277   4.155583   4.892860
    40  H    2.174337   3.478498   4.145740   4.709504   5.737972
    41  H    1.099657   2.137964   3.347811   2.829909   4.063286
    42  H    1.099702   2.137688   3.314565   2.870869   4.082290
    43  H    3.062249   2.213384   1.079021   3.260828   3.232983
    44  H    2.845281   2.153010   3.188388   1.014677   2.123595
    45  H    4.669889   3.291723   3.257212   2.159282   1.079050
    46  O    7.824636   6.332814   5.330656   5.888374   4.535250
    47  H    8.331269   6.840032   5.891279   6.322794   4.972292
    48  H    8.382812   6.893038   5.935378   6.384743   5.034573
    49  Ca   5.991392   4.603701   3.353948   4.645403   3.524372
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.232566   0.000000
    23  H    7.867726   1.773642   0.000000
    24  H    8.019578   1.768633   1.776967   0.000000
    25  H    8.014546   2.501117   2.540572   3.102183   0.000000
    26  H    8.157127   2.502163   3.098919   2.555307   1.756642
    27  H    5.701250   4.825109   3.779197   4.647506   2.815081
    28  H    6.178055   4.204839   3.890396   2.847523   3.852438
    29  H    3.727339   6.322715   5.428084   4.957446   5.407102
    30  H    7.370569   6.884986   5.204005   6.482311   6.996715
    31  H    8.935082   7.683465   6.157976   7.630558   7.849208
    32  H    7.857151   8.566513   6.881885   8.215585   8.453414
    33  H    7.815738   6.421868   4.892696   6.552013   5.922444
    34  H    8.272454   8.177807   6.630016   8.253055   7.563898
    35  H    5.260800   5.745756   4.114017   5.360187   4.623117
    36  H    6.684394   9.647561   7.944566   9.295214   8.722817
    37  H    4.622221   9.960067   8.296387   9.340555   8.657204
    38  H    4.400149   9.979201   8.498561   8.489063   9.828644
    39  H    4.411257   9.230711   7.955549   7.597588   9.190372
    40  H    5.511888  10.851203   9.532122   9.229262  10.892341
    41  H    4.339906  11.234694  10.012639   9.607922  10.823662
    42  H    4.325746  11.846789  10.440936  10.315787  11.360667
    43  H    2.192103   8.338780   6.854445   6.979321   7.680732
    44  H    3.199753  11.932625  10.665317  10.504505  10.918895
    45  H    2.170576  10.988295   9.753843   9.815855   9.522151
    46  O    4.044051   9.074052   7.954426   8.526727   6.987019
    47  H    4.589506   9.078438   8.121723   8.575175   6.889583
    48  H    4.639025   9.808121   8.653388   9.344207   7.679371
    49  Ca   2.434319   7.812662   6.448753   6.977176   6.207115
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.883853   0.000000
    28  H    2.803497   4.217466   0.000000
    29  H    4.933924   4.248049   2.556825   0.000000
    30  H    7.988106   5.958193   7.577713   7.393174   0.000000
    31  H    9.043781   7.001615   9.042950   9.025443   1.774416
    32  H    9.563287   7.065834   9.117870   8.607605   1.776342
    33  H    7.340526   4.822408   7.675764   7.676168   2.536230
    34  H    9.007189   6.116503   9.183248   8.839835   3.097752
    35  H    5.746764   2.580934   5.478643   5.005602   3.605408
    36  H    9.955549   6.547747   9.462845   8.371592   4.052059
    37  H    9.648953   6.032097   8.728768   7.076274   5.534542
    38  H    9.823038   8.193832   7.520794   5.811107   6.622770
    39  H    8.888053   7.879038   6.350392   4.772909   7.241356
    40  H   10.634363   9.494343   8.108005   6.499293   8.126516
    41  H   10.454241   9.197432   7.797078   5.714767   9.322555
    42  H   11.247094   9.461757   8.762218   6.593240   8.854197
    43  H    7.790330   5.754055   5.662731   3.644044   5.891275
    44  H   10.759534   8.806868   8.373510   5.871677   9.962109
    45  H    9.577842   7.155573   7.635662   5.113250   9.442219
    46  O    7.614457   4.359393   6.908561   5.231168   8.318429
    47  H    7.400499   4.479246   6.805929   5.266092   9.020948
    48  H    8.431375   5.012525   7.847259   6.180299   8.649754
    49  Ca   6.741655   3.569663   5.525722   3.661659   6.394437
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769824   0.000000
    33  H    2.498704   3.098956   0.000000
    34  H    2.500309   2.555102   1.756121   0.000000
    35  H    4.736641   4.530775   2.839725   3.931775   0.000000
    36  H    4.307077   3.027050   3.835917   2.741816   4.216708
    37  H    6.384220   5.052192   5.394844   4.901622   4.248093
    38  H    8.257531   7.059474   8.387382   8.742445   6.774407
    39  H    8.979724   8.041066   8.865558   9.531632   6.954848
    40  H    9.770434   8.662354   9.986796  10.433411   8.320068
    41  H   11.030913   9.882164  10.715067  11.207753   8.531730
    42  H   10.456436   9.109250  10.324958  10.550543   8.383907
    43  H    7.589008   6.553011   6.942219   7.510887   4.714395
    44  H   11.569878  10.297311  10.804649  11.115226   8.385788
    45  H   10.932898   9.782115   9.684335  10.012299   7.104198
    46  O    9.432427   8.717754   7.447424   7.877868   5.006324
    47  H   10.144820   9.530079   8.068884   8.619469   5.582520
    48  H    9.640746   8.869509   7.656505   7.891809   5.447174
    49  Ca   7.756907   6.968289   6.106961   6.695237   3.414529
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553232   0.000000
    38  H    7.322101   6.365815   0.000000
    39  H    8.423277   7.367532   1.783686   0.000000
    40  H    9.085335   8.079303   1.767543   1.768812   0.000000
    41  H    9.630579   8.016303   3.093320   2.536013   2.490471
    42  H    8.693809   7.116045   2.534109   3.092824   2.490497
    43  H    6.213969   4.847671   2.655406   2.740729   4.003242
    44  H    9.188654   7.021348   4.761407   4.715194   5.002499
    45  H    8.187191   5.792239   5.973831   5.946072   6.761861
    46  O    6.761330   4.804242   8.176095   8.189840   9.470974
    47  H    7.670489   5.777030   8.811304   8.657664  10.007953
    48  H    6.641299   4.653666   8.708036   8.877870  10.063226
    49  Ca   5.582639   3.805164   5.989051   6.019903   7.362004
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760716   0.000000
    43  H    3.839770   3.777148   0.000000
    44  H    2.854805   2.928666   4.217819   0.000000
    45  H    4.932636   4.963359   4.250085   2.552825   0.000000
    46  O    8.322168   8.305645   5.641895   6.618935   4.212035
    47  H    8.725672   8.873088   6.236056   6.999720   4.552215
    48  H    8.932507   8.762779   6.266844   7.065595   4.621459
    49  Ca   6.605973   6.574933   3.395741   5.582984   3.815838
                   46         47         48         49
    46  O    0.000000
    47  H    0.979215   0.000000
    48  H    0.978833   1.590638   0.000000
    49  Ca   2.390386   3.053819   3.077278   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.286556   -3.199985   -1.928241
      2          6           0        3.868123   -3.603489   -0.487606
      3          6           0        2.512241   -3.078307   -0.106886
      4          6           0        2.116845   -2.033953    0.714703
      5          7           0        1.316288   -3.584635   -0.634133
      6          6           0        0.264253   -2.862842   -0.143137
      7          7           0        0.711265   -1.896058    0.685965
      8          6           0        3.366494    3.722578   -2.346734
      9          6           0        3.654478    3.427125   -0.849867
     10          6           0        2.426694    3.028663   -0.078035
     11          6           0        1.924809    1.788467    0.281989
     12          7           0        1.483116    3.944826    0.406271
     13          6           0        0.470363    3.266658    1.026197
     14          7           0        0.700161    1.938162    0.972532
     15          6           0       -4.020384    0.197944   -3.532970
     16          6           0       -4.985392    0.043109   -2.338591
     17          6           0       -4.272542   -0.055036   -1.015986
     18          6           0       -2.932434    0.029074   -0.672575
     19          7           0       -4.935765   -0.266168    0.201538
     20          6           0       -4.019750   -0.304296    1.215968
     21          7           0       -2.775809   -0.127371    0.724779
     22          1           0        5.284601   -3.592997   -2.149155
     23          1           0        4.317843   -2.109914   -2.041216
     24          1           0        3.598186   -3.602914   -2.682041
     25          1           0        4.602487   -3.217117    0.227613
     26          1           0        3.887919   -4.697671   -0.391374
     27          1           0        2.748201   -1.404539    1.323453
     28          1           0        1.246459   -4.370404   -1.271818
     29          1           0       -0.766403   -3.060333   -0.394633
     30          1           0        2.944579    2.844199   -2.849043
     31          1           0        4.296379    3.993593   -2.858165
     32          1           0        2.664239    4.556634   -2.469089
     33          1           0        4.387267    2.615762   -0.775657
     34          1           0        4.119473    4.306538   -0.383834
     35          1           0        2.358014    0.821822    0.077542
     36          1           0        1.548798    4.953229    0.316865
     37          1           0       -0.378723    3.751349    1.482688
     38          1           0       -3.419512    1.111912   -3.447887
     39          1           0       -3.344545   -0.662170   -3.616847
     40          1           0       -4.590033    0.263936   -4.465248
     41          1           0       -5.605703   -0.853080   -2.484556
     42          1           0       -5.676632    0.898104   -2.315896
     43          1           0       -2.096931    0.199544   -1.333756
     44          1           0       -5.939040   -0.372519    0.309698
     45          1           0       -4.283477   -0.457279    2.251049
     46          8           0       -0.475918   -0.310690    4.046110
     47          1           0       -0.394366   -1.170938    4.506745
     48          1           0       -0.469500    0.404267    4.714623
     49         20           0       -0.534457   -0.045953    1.671151
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809792      0.1332802      0.1080493
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8032331559 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000149   -0.000172    0.000585 Ang=  -0.07 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11943699     A.U. after    8 cycles
            NFock=  8  Conv=0.54D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000006792    0.000001478   -0.000018890
      3        6           0.000019331   -0.000009145    0.000013076
      4        6          -0.000015899    0.000018011    0.000005674
      5        7          -0.000011139   -0.000003563   -0.000023148
      6        6          -0.000014783   -0.000031777   -0.000014893
      7        7           0.000084562    0.000020653   -0.000035958
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000003555   -0.000028630    0.000004791
     10        6           0.000038613    0.000042749   -0.000006150
     11        6          -0.000027404    0.000009955    0.000012005
     12        7          -0.000042973   -0.000022448   -0.000023343
     13        6           0.000030250    0.000008545    0.000005037
     14        7           0.000008430   -0.000056205   -0.000033759
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000024880   -0.000011966   -0.000024209
     17        6          -0.000069050    0.000029295    0.000076468
     18        6           0.000042423   -0.000007559    0.000028829
     19        7          -0.000009464   -0.000016367   -0.000095967
     20        6           0.000066344   -0.000036393    0.000064099
     21        7          -0.000046407    0.000008618   -0.000063339
     22        1           0.000001181   -0.000000656    0.000000139
     23        1           0.000000713   -0.000001766   -0.000001426
     24        1           0.000000521   -0.000001402    0.000000662
     25        1           0.000001299    0.000003769    0.000002147
     26        1          -0.000003068    0.000001433   -0.000000402
     27        1          -0.000000897    0.000004572    0.000002642
     28        1           0.000002348    0.000004077    0.000003099
     29        1           0.000002185    0.000007831    0.000004821
     30        1          -0.000001072    0.000003255   -0.000000181
     31        1          -0.000000827    0.000003202    0.000003272
     32        1          -0.000000033    0.000003358    0.000002734
     33        1           0.000001146   -0.000002776   -0.000001599
     34        1          -0.000005211   -0.000001262    0.000001625
     35        1           0.000006549   -0.000003320    0.000000851
     36        1           0.000021633   -0.000000544    0.000016286
     37        1          -0.000005356    0.000001099   -0.000007019
     38        1           0.000001990   -0.000002543   -0.000003670
     39        1           0.000000383   -0.000002102    0.000000533
     40        1           0.000000184   -0.000001801   -0.000001075
     41        1          -0.000006504   -0.000003728    0.000003459
     42        1          -0.000000605   -0.000003801    0.000000462
     43        1          -0.000006162    0.000010711   -0.000006096
     44        1           0.000004793    0.000005300    0.000012869
     45        1          -0.000011924    0.000013146   -0.000004214
     46        8           0.000026086   -0.000022508   -0.000117701
     47        1          -0.000015168   -0.000015134    0.000048467
     48        1          -0.000052187    0.000005159   -0.000014950
     49       20          -0.000017847    0.000073828    0.000179407
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000179407 RMS     0.000029515

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000096434 RMS     0.000017609
 Search for a local minimum.
 Step number  48 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   48
 DE= -1.60D-06 DEPred=-8.43D-07 R= 1.90D+00
 TightC=F SS=  1.41D+00  RLast= 1.68D-02 DXNew= 3.6199D+00 5.0469D-02
 Trust test= 1.90D+00 RLast= 1.68D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00017   0.00092   0.00109   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00274   0.00379   0.00411   0.00757
     Eigenvalues ---    0.01023   0.01379   0.01431   0.01511   0.01690
     Eigenvalues ---    0.01753   0.01863   0.01887   0.01932   0.01967
     Eigenvalues ---    0.02027   0.02077   0.02260   0.02323   0.02384
     Eigenvalues ---    0.02906   0.03320   0.03608   0.03744   0.04008
     Eigenvalues ---    0.04028   0.04126   0.04197   0.04470   0.04757
     Eigenvalues ---    0.05081   0.05317   0.05331   0.05333   0.05341
     Eigenvalues ---    0.05352   0.05399   0.05546   0.05548   0.05568
     Eigenvalues ---    0.05985   0.08179   0.09048   0.09305   0.09471
     Eigenvalues ---    0.09499   0.09613   0.11058   0.11769   0.12344
     Eigenvalues ---    0.12879   0.12917   0.13051   0.14080   0.15394
     Eigenvalues ---    0.15976   0.15986   0.15994   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16007
     Eigenvalues ---    0.16007   0.16009   0.16017   0.16020   0.16054
     Eigenvalues ---    0.16115   0.16226   0.16447   0.17900   0.20635
     Eigenvalues ---    0.20955   0.22074   0.22764   0.23294   0.23368
     Eigenvalues ---    0.23453   0.23856   0.24125   0.24510   0.24951
     Eigenvalues ---    0.26275   0.27397   0.27447   0.28068   0.31932
     Eigenvalues ---    0.32018   0.32426   0.33711   0.33720   0.33779
     Eigenvalues ---    0.33794   0.33874   0.33911   0.34021   0.34024
     Eigenvalues ---    0.34095   0.34100   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34319   0.34550   0.35724   0.36136   0.36241
     Eigenvalues ---    0.36324   0.36359   0.36409   0.39158   0.39316
     Eigenvalues ---    0.40342   0.42581   0.43008   0.43147   0.45366
     Eigenvalues ---    0.45443   0.45576   0.45592   0.45743   0.46653
     Eigenvalues ---    0.49067   0.49610   0.49864   0.52402   0.52939
     Eigenvalues ---    0.54329   0.54805   0.561801000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-2.70840210D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    2.12971   -1.25775   -0.06770    0.26188   -0.06614
 Iteration  1 RMS(Cart)=  0.00498999 RMS(Int)=  0.00000685
 Iteration  2 RMS(Cart)=  0.00001213 RMS(Int)=  0.00000134
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000134
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00001   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00001   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829  -0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93567   0.00000   0.00001   0.00000   0.00001   2.93568
    R2        2.06953   0.00000   0.00000   0.00001   0.00000   2.06954
    R3        2.07181   0.00000   0.00001  -0.00001   0.00000   2.07181
    R4        2.07390   0.00000  -0.00001   0.00000  -0.00001   2.07389
    R5        2.84037   0.00000   0.00000   0.00002   0.00002   2.84038
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07602   0.00000   0.00000   0.00000   0.00000   2.07602
    R8        2.61986  -0.00001   0.00001  -0.00005  -0.00004   2.61982
    R9        2.64876  -0.00001   0.00007   0.00000   0.00007   2.64883
   R10        2.66947   0.00001   0.00003   0.00002   0.00005   2.66952
   R11        2.03999   0.00000   0.00001   0.00000   0.00001   2.03999
   R12        2.58336   0.00000  -0.00004   0.00003  -0.00001   2.58335
   R13        1.91689   0.00000   0.00001  -0.00001   0.00000   1.91688
   R14        2.55071   0.00000  -0.00002  -0.00005  -0.00007   2.55064
   R15        2.03925   0.00000  -0.00001   0.00000  -0.00001   2.03924
   R16        4.60772  -0.00007   0.00046  -0.00035   0.00011   4.60782
   R17        2.93416  -0.00001   0.00000  -0.00001  -0.00001   2.93414
   R18        2.07171   0.00000  -0.00001   0.00000  -0.00001   2.07170
   R19        2.06983   0.00000   0.00001   0.00000   0.00001   2.06984
   R20        2.07335   0.00000  -0.00001   0.00001   0.00000   2.07336
   R21        2.84211   0.00000  -0.00002   0.00002   0.00000   2.84210
   R22        2.07078   0.00000  -0.00001   0.00001   0.00000   2.07078
   R23        2.07593   0.00000   0.00001   0.00000   0.00000   2.07593
   R24        2.61820  -0.00001  -0.00003  -0.00006  -0.00010   2.61811
   R25        2.64848  -0.00001   0.00016  -0.00001   0.00015   2.64863
   R26        2.67182   0.00000   0.00007   0.00003   0.00010   2.67192
   R27        2.03869   0.00000   0.00000   0.00000   0.00000   2.03869
   R28        2.58409   0.00001  -0.00013   0.00005  -0.00008   2.58400
   R29        1.91710   0.00000   0.00001  -0.00001   0.00000   1.91710
   R30        2.54979   0.00001   0.00003  -0.00003   0.00000   2.54979
   R31        2.03903   0.00000   0.00000   0.00000   0.00001   2.03903
   R32        4.60917  -0.00006   0.00008  -0.00028  -0.00020   4.60898
   R33        2.91640   0.00001   0.00002   0.00000   0.00002   2.91642
   R34        2.07322   0.00000  -0.00002   0.00001  -0.00002   2.07320
   R35        2.07319   0.00000   0.00001   0.00000   0.00001   2.07320
   R36        2.06836   0.00000   0.00001  -0.00001   0.00000   2.06836
   R37        2.84532   0.00000   0.00002  -0.00003  -0.00001   2.84531
   R38        2.07805   0.00000   0.00000   0.00001   0.00000   2.07805
   R39        2.07814   0.00000  -0.00001  -0.00001  -0.00001   2.07812
   R40        2.61909  -0.00003  -0.00003   0.00003   0.00000   2.61909
   R41        2.65021   0.00006  -0.00001   0.00002   0.00002   2.65022
   R42        2.67355   0.00004   0.00000  -0.00001  -0.00001   2.67354
   R43        2.03905   0.00000   0.00000   0.00000   0.00000   2.03906
   R44        2.58389  -0.00004   0.00003  -0.00004  -0.00001   2.58388
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54935   0.00001   0.00002   0.00001   0.00002   2.54937
   R47        2.03911   0.00000   0.00001  -0.00001   0.00000   2.03911
   R48        4.60020  -0.00001  -0.00028   0.00002  -0.00026   4.59993
   R49        1.85045   0.00000   0.00002  -0.00002   0.00000   1.85045
   R50        1.84973   0.00002   0.00004  -0.00004  -0.00001   1.84972
   R51        4.51717   0.00010  -0.00053   0.00036  -0.00017   4.51700
    A1        1.91699   0.00000   0.00002   0.00000   0.00002   1.91701
    A2        1.94067   0.00000  -0.00003  -0.00001  -0.00003   1.94064
    A3        1.95266   0.00000  -0.00003  -0.00001  -0.00004   1.95262
    A4        1.88601   0.00000  -0.00001   0.00002   0.00001   1.88602
    A5        1.87687   0.00000   0.00006  -0.00001   0.00006   1.87692
    A6        1.88827   0.00000  -0.00002   0.00001  -0.00001   1.88826
    A7        1.96830   0.00000  -0.00006   0.00000  -0.00006   1.96824
    A8        1.91057   0.00000   0.00000  -0.00004  -0.00003   1.91054
    A9        1.91249   0.00000   0.00002   0.00000   0.00002   1.91250
   A10        1.89242   0.00000   0.00013  -0.00001   0.00012   1.89254
   A11        1.91992   0.00000  -0.00008   0.00004  -0.00004   1.91988
   A12        1.85668   0.00000   0.00000   0.00000   0.00000   1.85668
   A13        2.30581  -0.00002   0.00028  -0.00009   0.00019   2.30600
   A14        2.15100   0.00002  -0.00029   0.00014  -0.00015   2.15085
   A15        1.82522   0.00000   0.00000  -0.00005  -0.00005   1.82517
   A16        1.92331   0.00000   0.00000   0.00002   0.00002   1.92333
   A17        2.22257   0.00000  -0.00002  -0.00003  -0.00004   2.22253
   A18        2.13707   0.00000   0.00001   0.00001   0.00002   2.13709
   A19        1.90794   0.00000  -0.00004   0.00007   0.00003   1.90797
   A20        2.18344   0.00000  -0.00005  -0.00002  -0.00007   2.18337
   A21        2.19175   0.00000   0.00008  -0.00005   0.00004   2.19179
   A22        1.92190   0.00000   0.00006  -0.00008  -0.00002   1.92188
   A23        2.15876   0.00000   0.00003   0.00007   0.00011   2.15887
   A24        2.20252   0.00000  -0.00009   0.00000  -0.00009   2.20243
   A25        1.84637   0.00000  -0.00002   0.00004   0.00001   1.84639
   A26        2.18242  -0.00006  -0.00048  -0.00040  -0.00088   2.18154
   A27        2.24268   0.00006   0.00057   0.00040   0.00097   2.24365
   A28        1.93974   0.00000  -0.00002   0.00001  -0.00001   1.93973
   A29        1.91746   0.00000  -0.00003   0.00002   0.00000   1.91746
   A30        1.95075   0.00000   0.00007  -0.00001   0.00006   1.95081
   A31        1.88708   0.00000  -0.00001   0.00001  -0.00001   1.88708
   A32        1.88773   0.00000  -0.00001   0.00001   0.00000   1.88773
   A33        1.87887   0.00000  -0.00001  -0.00004  -0.00004   1.87883
   A34        1.97550   0.00002  -0.00001   0.00004   0.00003   1.97553
   A35        1.90732   0.00000  -0.00002  -0.00003  -0.00005   1.90728
   A36        1.91257  -0.00001   0.00008  -0.00003   0.00006   1.91263
   A37        1.89125  -0.00001   0.00006  -0.00003   0.00003   1.89128
   A38        1.91764   0.00000  -0.00008   0.00003  -0.00005   1.91759
   A39        1.85557   0.00000  -0.00003   0.00000  -0.00003   1.85554
   A40        2.29994  -0.00005   0.00043  -0.00017   0.00026   2.30019
   A41        2.15768   0.00005  -0.00043   0.00025  -0.00019   2.15749
   A42        1.82499   0.00000   0.00001  -0.00007  -0.00007   1.82492
   A43        1.92400   0.00000   0.00002   0.00003   0.00004   1.92404
   A44        2.22351   0.00000  -0.00003  -0.00003  -0.00006   2.22345
   A45        2.13558  -0.00001   0.00001   0.00000   0.00002   2.13560
   A46        1.90826   0.00000  -0.00006   0.00011   0.00005   1.90831
   A47        2.18429   0.00000  -0.00007  -0.00002  -0.00009   2.18420
   A48        2.19059  -0.00001   0.00013  -0.00009   0.00004   2.19063
   A49        1.92211  -0.00001   0.00011  -0.00012  -0.00001   1.92210
   A50        2.15535   0.00000   0.00003   0.00007   0.00010   2.15544
   A51        2.20573   0.00001  -0.00014   0.00005  -0.00009   2.20564
   A52        1.84542   0.00000  -0.00007   0.00005  -0.00002   1.84541
   A53        2.08542  -0.00001  -0.00037  -0.00046  -0.00083   2.08459
   A54        2.35087   0.00001   0.00037   0.00040   0.00077   2.35164
   A55        1.94553   0.00000  -0.00003   0.00000  -0.00003   1.94551
   A56        1.94519   0.00000   0.00002   0.00002   0.00004   1.94523
   A57        1.91751   0.00000   0.00001  -0.00004  -0.00004   1.91747
   A58        1.89829   0.00000   0.00002   0.00001   0.00003   1.89832
   A59        1.87641   0.00000   0.00003   0.00000   0.00003   1.87644
   A60        1.87839   0.00000  -0.00006   0.00001  -0.00004   1.87834
   A61        1.97177   0.00000  -0.00003   0.00000  -0.00003   1.97174
   A62        1.90897   0.00000  -0.00004   0.00004  -0.00001   1.90896
   A63        1.90817   0.00000   0.00002  -0.00004  -0.00002   1.90815
   A64        1.90767   0.00000   0.00001   0.00001   0.00002   1.90770
   A65        1.90725   0.00000   0.00003  -0.00002   0.00001   1.90726
   A66        1.85645   0.00000   0.00001   0.00001   0.00002   1.85647
   A67        2.30699   0.00004  -0.00009   0.00005  -0.00004   2.30695
   A68        2.15138  -0.00004   0.00010  -0.00009   0.00001   2.15139
   A69        1.82481   0.00000  -0.00001   0.00004   0.00003   1.82484
   A70        1.92310   0.00000   0.00001  -0.00001   0.00000   1.92310
   A71        2.22239   0.00001  -0.00005   0.00006   0.00001   2.22240
   A72        2.13763  -0.00001   0.00004  -0.00004   0.00000   2.13762
   A73        1.90866   0.00000   0.00003  -0.00008  -0.00005   1.90861
   A74        2.18452  -0.00001   0.00003  -0.00001   0.00002   2.18454
   A75        2.19001   0.00002  -0.00006   0.00009   0.00003   2.19003
   A76        1.92191   0.00001  -0.00005   0.00009   0.00004   1.92195
   A77        2.15543   0.00001   0.00001  -0.00002  -0.00001   2.15542
   A78        2.20585  -0.00002   0.00004  -0.00008  -0.00004   2.20581
   A79        1.84630  -0.00001   0.00002  -0.00004  -0.00002   1.84628
   A80        2.07397  -0.00003   0.00007  -0.00005   0.00001   2.07397
   A81        2.36289   0.00004  -0.00009   0.00009   0.00001   2.36290
   A82        1.89637   0.00002  -0.00001   0.00010   0.00008   1.89646
   A83        2.17331  -0.00007  -0.00037  -0.00037  -0.00074   2.17256
   A84        2.21159   0.00005   0.00031   0.00031   0.00062   2.21220
   A85        1.81615   0.00005   0.00113   0.00009   0.00122   1.81737
   A86        1.86288  -0.00003  -0.00168  -0.00054  -0.00222   1.86066
   A87        1.88062  -0.00007  -0.00163  -0.00109  -0.00272   1.87790
   A88        1.96266   0.00001   0.00042   0.00075   0.00116   1.96383
   A89        1.94151  -0.00002  -0.00066   0.00031  -0.00035   1.94115
   A90        1.98788   0.00005   0.00216   0.00030   0.00245   1.99033
    D1        3.12628   0.00000   0.00028  -0.00020   0.00009   3.12637
    D2        1.01793   0.00000   0.00016  -0.00017   0.00000   1.01793
    D3       -1.01200   0.00000   0.00015  -0.00015   0.00001  -1.01200
    D4        1.03957   0.00000   0.00030  -0.00021   0.00008   1.03965
    D5       -1.06878   0.00000   0.00017  -0.00018  -0.00001  -1.06879
    D6       -3.09871   0.00000   0.00016  -0.00016   0.00000  -3.09871
    D7       -1.07397   0.00000   0.00035  -0.00021   0.00014  -1.07383
    D8        3.10086   0.00000   0.00023  -0.00018   0.00005   3.10091
    D9        1.07093   0.00000   0.00022  -0.00016   0.00006   1.07099
   D10       -1.82367   0.00000   0.00201  -0.00009   0.00192  -1.82175
   D11        1.25786   0.00000   0.00179  -0.00007   0.00173   1.25958
   D12        0.29501  -0.00001   0.00206  -0.00014   0.00192   0.29694
   D13       -2.90664   0.00000   0.00185  -0.00012   0.00173  -2.90491
   D14        2.31877   0.00000   0.00209  -0.00012   0.00197   2.32074
   D15       -0.88289   0.00000   0.00187  -0.00010   0.00177  -0.88111
   D16        3.08302   0.00000  -0.00016  -0.00006  -0.00022   3.08280
   D17       -0.08135   0.00000  -0.00039  -0.00001  -0.00040  -0.08175
   D18       -0.00667   0.00000   0.00003  -0.00008  -0.00005  -0.00672
   D19        3.11214   0.00000  -0.00020  -0.00003  -0.00023   3.11191
   D20       -3.09289   0.00000   0.00002   0.00028   0.00030  -3.09259
   D21        0.05959   0.00000   0.00019  -0.00006   0.00014   0.05972
   D22        0.00268   0.00000  -0.00013   0.00029   0.00016   0.00283
   D23       -3.12803   0.00000   0.00004  -0.00004   0.00000  -3.12804
   D24        0.00823   0.00000   0.00008  -0.00016  -0.00008   0.00815
   D25       -2.98104  -0.00002  -0.00042  -0.00044  -0.00086  -2.98190
   D26       -3.11191   0.00000   0.00030  -0.00020   0.00009  -3.11182
   D27        0.18201  -0.00002  -0.00020  -0.00049  -0.00069   0.18132
   D28        0.00244  -0.00001   0.00019  -0.00041  -0.00022   0.00223
   D29       -3.13516   0.00000  -0.00011  -0.00027  -0.00037  -3.13553
   D30        3.13309   0.00000   0.00001  -0.00007  -0.00006   3.13303
   D31       -0.00451   0.00000  -0.00028   0.00007  -0.00022  -0.00472
   D32       -0.00641   0.00001  -0.00016   0.00034   0.00018  -0.00623
   D33        2.97578   0.00001   0.00023   0.00054   0.00077   2.97655
   D34        3.13106   0.00000   0.00014   0.00020   0.00034   3.13141
   D35       -0.16993   0.00001   0.00053   0.00040   0.00093  -0.16900
   D36        0.79193  -0.00003   0.00069  -0.00084  -0.00015   0.79178
   D37        2.87070   0.00000   0.00095  -0.00018   0.00076   2.87146
   D38       -1.27075   0.00000   0.00162  -0.00074   0.00088  -1.26987
   D39       -2.16200  -0.00004   0.00016  -0.00113  -0.00097  -2.16297
   D40       -0.08323  -0.00001   0.00042  -0.00048  -0.00006  -0.08329
   D41        2.05850  -0.00001   0.00110  -0.00104   0.00006   2.05857
   D42       -1.04095   0.00000   0.00016   0.00002   0.00018  -1.04077
   D43        1.06839   0.00000   0.00022   0.00000   0.00021   1.06860
   D44        3.09518   0.00000   0.00021  -0.00003   0.00018   3.09537
   D45       -3.12872   0.00000   0.00021  -0.00001   0.00020  -3.12852
   D46       -1.01938   0.00000   0.00026  -0.00003   0.00023  -1.01915
   D47        1.00741   0.00000   0.00026  -0.00005   0.00020   1.00762
   D48        1.06993   0.00000   0.00019   0.00003   0.00022   1.07015
   D49       -3.10391   0.00000   0.00024   0.00001   0.00025  -3.10366
   D50       -1.07712   0.00000   0.00024  -0.00002   0.00022  -1.07690
   D51        1.70442   0.00001   0.00105   0.00060   0.00165   1.70607
   D52       -1.39460   0.00000   0.00086   0.00068   0.00154  -1.39306
   D53       -0.41400   0.00000   0.00104   0.00062   0.00166  -0.41233
   D54        2.77017   0.00000   0.00085   0.00070   0.00155   2.77172
   D55       -2.43452   0.00001   0.00109   0.00062   0.00171  -2.43281
   D56        0.74965   0.00000   0.00090   0.00070   0.00160   0.75125
   D57       -3.10520  -0.00001  -0.00003  -0.00010  -0.00013  -3.10533
   D58        0.02198   0.00000  -0.00023  -0.00007  -0.00030   0.02167
   D59       -0.00023   0.00000   0.00012  -0.00016  -0.00004  -0.00027
   D60        3.12695   0.00000  -0.00008  -0.00013  -0.00021   3.12673
   D61        3.10987   0.00000   0.00007   0.00004   0.00011   3.10999
   D62       -0.04103   0.00001  -0.00025   0.00028   0.00003  -0.04100
   D63        0.00108   0.00000  -0.00008   0.00010   0.00002   0.00110
   D64        3.13336   0.00001  -0.00041   0.00034  -0.00006   3.13329
   D65       -0.00070   0.00001  -0.00011   0.00016   0.00005  -0.00065
   D66        3.09096   0.00001  -0.00127   0.00013  -0.00114   3.08983
   D67       -3.12873   0.00000   0.00008   0.00013   0.00021  -3.12852
   D68       -0.03707   0.00000  -0.00108   0.00010  -0.00098  -0.03804
   D69       -0.00159   0.00000   0.00002   0.00000   0.00001  -0.00158
   D70        3.14139   0.00000   0.00015  -0.00009   0.00006   3.14144
   D71       -3.13383  -0.00001   0.00035  -0.00025   0.00010  -3.13373
   D72        0.00915  -0.00001   0.00047  -0.00034   0.00014   0.00929
   D73        0.00139   0.00000   0.00005  -0.00009  -0.00004   0.00135
   D74       -3.07905  -0.00001   0.00151  -0.00002   0.00149  -3.07756
   D75        3.14154   0.00000  -0.00008   0.00000  -0.00008   3.14146
   D76        0.06110   0.00000   0.00138   0.00007   0.00145   0.06256
   D77       -0.10504   0.00002  -0.00308   0.00109  -0.00198  -0.10702
   D78       -2.11441   0.00001  -0.00194   0.00132  -0.00062  -2.11503
   D79        1.91528  -0.00004  -0.00467   0.00002  -0.00465   1.91063
   D80        2.96893   0.00002  -0.00468   0.00103  -0.00365   2.96528
   D81        0.95955   0.00002  -0.00354   0.00125  -0.00228   0.95727
   D82       -1.29394  -0.00004  -0.00626  -0.00005  -0.00632  -1.30026
   D83       -1.06384   0.00000   0.00028  -0.00014   0.00014  -1.06370
   D84        3.09035   0.00000   0.00031  -0.00017   0.00014   3.09048
   D85        1.06405   0.00000   0.00031  -0.00019   0.00012   1.06417
   D86        1.06077   0.00000   0.00030  -0.00011   0.00019   1.06096
   D87       -1.06824   0.00000   0.00033  -0.00014   0.00019  -1.06805
   D88       -3.09453   0.00000   0.00033  -0.00016   0.00018  -3.09436
   D89        3.14118   0.00000   0.00025  -0.00011   0.00014   3.14132
   D90        1.01218   0.00000   0.00028  -0.00015   0.00013   1.01231
   D91       -1.01412   0.00000   0.00028  -0.00016   0.00012  -1.01399
   D92        0.06013  -0.00001  -0.00173  -0.00032  -0.00205   0.05808
   D93       -3.08517   0.00000  -0.00151  -0.00047  -0.00197  -3.08715
   D94        2.18986  -0.00001  -0.00180  -0.00026  -0.00206   2.18780
   D95       -0.95545   0.00000  -0.00157  -0.00041  -0.00198  -0.95743
   D96       -2.06827   0.00000  -0.00176  -0.00026  -0.00201  -2.07028
   D97        1.06961   0.00000  -0.00153  -0.00041  -0.00194   1.06767
   D98        3.13873   0.00001   0.00006   0.00018   0.00024   3.13897
   D99        0.00958   0.00000   0.00023  -0.00003   0.00020   0.00978
   D100       0.00035   0.00001  -0.00013   0.00031   0.00018   0.00052
   D101      -3.12881   0.00000   0.00004   0.00010   0.00014  -3.12867
   D102      -3.13903  -0.00001  -0.00005  -0.00015  -0.00020  -3.13923
   D103       0.00136   0.00000  -0.00012  -0.00010  -0.00022   0.00114
   D104      -0.00028  -0.00001   0.00013  -0.00026  -0.00014  -0.00042
   D105       3.14011   0.00000   0.00005  -0.00021  -0.00016   3.13995
   D106      -0.00029  -0.00001   0.00009  -0.00024  -0.00015  -0.00044
   D107       3.13525  -0.00001  -0.00035  -0.00063  -0.00098   3.13428
   D108       3.12958   0.00000  -0.00007  -0.00004  -0.00011   3.12947
   D109      -0.01806  -0.00001  -0.00051  -0.00043  -0.00094  -0.01900
   D110       0.00011   0.00000  -0.00008   0.00012   0.00005   0.00016
   D111      -3.13979   0.00000  -0.00032   0.00005  -0.00027  -3.14005
   D112      -3.14028   0.00000   0.00000   0.00007   0.00007  -3.14020
   D113       0.00301   0.00000  -0.00024   0.00000  -0.00024   0.00277
   D114       0.00010   0.00000  -0.00001   0.00007   0.00006   0.00016
   D115      -3.13394   0.00001   0.00054   0.00055   0.00109  -3.13285
   D116       3.13994   0.00000   0.00024   0.00014   0.00039   3.14033
   D117       0.00590   0.00002   0.00079   0.00063   0.00142   0.00731
   D118      -1.07725  -0.00004  -0.00215  -0.00122  -0.00337  -1.08062
   D119       0.90364   0.00001  -0.00156  -0.00104  -0.00261   0.90103
   D120       3.13282   0.00003  -0.00025   0.00031   0.00006   3.13289
   D121       2.05605  -0.00005  -0.00275  -0.00174  -0.00449   2.05155
   D122      -2.24625   0.00000  -0.00217  -0.00157  -0.00373  -2.24998
   D123      -0.01706   0.00002  -0.00085  -0.00021  -0.00107  -0.01813
   D124      -0.49136   0.00003  -0.00234   0.00162  -0.00072  -0.49208
   D125      -2.47156   0.00002  -0.00243   0.00197  -0.00047  -2.47202
   D126       1.57160  -0.00002  -0.00426   0.00040  -0.00385   1.56775
   D127       2.57595   0.00000  -0.00370   0.00216  -0.00154   2.57441
   D128       0.59576  -0.00002  -0.00379   0.00250  -0.00129   0.59447
   D129      -1.64427  -0.00005  -0.00561   0.00094  -0.00468  -1.64895
         Item               Value     Threshold  Converged?
 Maximum Force            0.000096     0.000450     YES
 RMS     Force            0.000018     0.000300     YES
 Maximum Displacement     0.031504     0.001800     NO 
 RMS     Displacement     0.004992     0.001200     NO 
 Predicted change in Energy=-6.753607D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.337108   -3.177133    1.615971
      3          6           0       -2.084287   -2.772612    0.890704
      4          6           0       -1.840887   -1.815182   -0.081943
      5          7           0       -0.825100   -3.323124    1.166658
      6          6           0        0.117046   -2.709405    0.389138
      7          7           0       -0.462903   -1.772144   -0.389965
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.691567    3.832568    1.339483
     10          6           0       -1.700880    3.299774    0.341177
     11          6           0       -1.361908    2.006848   -0.023366
     12          7           0       -0.850866    4.114567   -0.419121
     13          6           0       -0.047822    3.328613   -1.198332
     14          7           0       -0.326930    2.025610   -0.986505
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873673   -0.030087    1.069049
     17          6           0        4.865519   -0.168982   -0.040631
     18          6           0        3.488709   -0.013073   -0.071981
     19          7           0        5.211443   -0.511827   -1.355784
     20          6           0        4.081757   -0.555089   -2.124891
     21          7           0        2.999561   -0.255429   -1.377198
     22          1           0       -4.320589   -2.956365    3.552818
     23          1           0       -3.333582   -1.553226    3.102423
     24          1           0       -2.558757   -3.043987    3.681095
     25          1           0       -4.198912   -2.791905    1.060090
     26          1           0       -3.433573   -4.271471    1.617697
     27          1           0       -2.565036   -1.186377   -0.577498
     28          1           0       -0.647151   -4.067337    1.832561
     29          1           0        1.166593   -2.959334    0.411077
     30          1           0       -1.562921    3.339397    3.162485
     31          1           0       -2.815072    4.576179    3.388372
     32          1           0       -1.293446    4.999099    2.589631
     33          1           0       -3.461463    3.070014    1.502501
     34          1           0       -3.207752    4.708040    0.922496
     35          1           0       -1.784389    1.088075    0.352446
     36          1           0       -0.841738    5.128802   -0.398567
     37          1           0        0.694689    3.722184   -1.875120
     38          1           0        4.673638    1.226848    2.412484
     39          1           0        4.543255   -0.520470    2.746376
     40          1           0        6.002216    0.369489    3.202471
     41          1           0        6.460646   -0.956879    1.145009
     42          1           0        6.586140    0.767989    0.814504
     43          1           0        2.842577    0.262891    0.746949
     44          1           0        6.153959   -0.697123   -1.682741
     45          1           0        4.085995   -0.798428   -3.176137
     46          8           0       -0.029321   -0.506419   -4.049598
     47          1           0       -0.260358   -1.389429   -4.404249
     48          1           0       -0.160305    0.158720   -4.755673
     49         20           0        0.606037   -0.081736   -1.784763
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553494   0.000000
     3  C    2.545610   1.503067   0.000000
     4  C    3.612090   2.641307   1.386347   0.000000
     5  N    3.263383   2.556048   1.401701   2.205611   0.000000
     6  C    4.413716   3.695277   2.258635   2.203419   1.367051
     7  N    4.616613   3.776086   2.295634   1.412647   2.227061
     8  C    6.995964   7.575626   7.211958   6.638433   7.782545
     9  C    6.744897   7.044791   6.648202   5.885676   7.397127
    10  C    6.759370   6.800932   6.109243   5.134336   6.731358
    11  C    5.946699   5.784678   4.919409   3.852371   5.487523
    12  N    8.022850   7.968180   7.118301   6.021275   7.604906
    13  C    8.069759   7.814374   6.762855   5.560578   7.102320
    14  N    6.906018   6.550007   5.443818   4.226344   5.787334
    15  C    9.117364   9.271283   8.071589   7.789362   7.156242
    16  C    9.827990   9.748923   8.419167   8.001612   7.465064
    17  C    9.160582   8.892491   7.479711   6.905618   6.617348
    18  C    8.005561   7.710528   6.292861   5.626037   5.576702
    19  N    9.903941   9.434665   7.961504   7.284008   7.120811
    20  C    9.336425   8.712561   7.213274   6.390554   6.524841
    21  N    8.142901   7.592680   6.109427   5.247900   5.523584
    22  H    1.095153   2.183426   3.481617   4.545625   4.248143
    23  H    1.096356   2.201506   2.817683   3.526605   3.629353
    24  H    1.097458   2.210949   2.843421   4.023152   3.066900
    25  H    2.178926   1.095496   2.121486   2.796160   3.417040
    26  H    2.182660   1.098583   2.143752   3.385083   2.811927
    27  H    4.019275   3.061129   2.214244   1.079519   3.261157
    28  H    3.324373   2.841697   2.151458   3.187874   1.014370
    29  H    5.282763   4.667175   3.291372   3.255317   2.161038
    30  H    6.258959   6.928536   6.541365   6.096987   6.994060
    31  H    7.253389   7.970432   7.795968   7.337685   8.443636
    32  H    7.942744   8.483829   7.994453   7.339716   8.455980
    33  H    5.931114   6.249415   6.033837   5.385338   6.923541
    34  H    7.666858   7.916666   7.564611   6.740151   8.380707
    35  H    4.892366   4.711627   3.909548   2.936117   4.587139
    36  H    8.889079   8.903584   8.101759   7.022639   8.595653
    37  H    9.040454   8.720303   7.586492   6.348783   7.822949
    38  H    8.965709   9.176139   7.998815   7.610201   7.245029
    39  H    8.214612   8.392604   7.241545   7.101615   6.258563
    40  H    9.860355  10.115259   8.978228   8.779204   8.024472
    41  H   10.173953  10.057202   8.739419   8.435493   7.660396
    42  H   10.779191  10.708744   9.365788   8.859525   8.472762
    43  H    7.257433   7.125831   5.788690   5.190404   5.146602
    44  H   10.836370  10.349508   8.876879   8.229835   7.982620
    45  H    9.915259   9.150136   7.649116   6.762822   7.025155
    46  O    8.161736   7.083279   5.810775   4.553781   5.981339
    47  H    8.203320   6.993234   5.768574   4.621868   5.923944
    48  H    8.922129   7.862432   6.646502   5.344567   6.902115
    49  Ca   6.792179   6.057629   4.651536   3.448459   4.611468
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349741   0.000000
     8  C    7.607774   6.915584   0.000000
     9  C    7.182539   6.274610   1.552681   0.000000
    10  C    6.278327   5.271765   2.551832   1.503977   0.000000
    11  C    4.959889   3.901715   3.568637   2.637917   1.385443
    12  N    6.939505   5.899554   3.342163   2.561326   1.401594
    13  C    6.245391   5.181069   4.468640   3.699171   2.259097
    14  N    4.950745   3.846724   4.616809   3.777145   2.296513
    15  C    6.263270   6.675524   8.270198   8.747673   7.842016
    16  C    6.385904   6.731692   9.129517   9.399818   8.306120
    17  C    5.402448   5.575325   8.628162   8.661793   7.436104
    18  C    4.341768   4.337129   7.492754   7.414647   6.170696
    19  N    5.816097   5.892318   9.560632   9.412535   8.073921
    20  C    5.165302   5.014492   9.139262   8.782445   7.374304
    21  N    4.177419   3.906880   7.874792   7.515385   6.138927
    22  H    5.455499   5.641778   7.565339   7.324081   7.504451
    23  H    4.539328   4.526090   5.917436   5.703237   5.817371
    24  H    4.255449   4.752233   7.336335   7.265521   7.220409
    25  H    4.368579   4.135255   7.505415   6.799543   6.623107
    26  H    4.068945   4.370610   8.660656   8.142692   7.871181
    27  H    3.232269   2.190263   6.334005   5.374071   4.660073
    28  H    2.124017   3.200232   8.437930   8.175039   7.590053
    29  H    1.079117   2.169411   8.181665   7.866211   6.885036
    30  H    6.863071   6.321217   1.096297   2.200090   2.824957
    31  H    8.406691   7.753047   1.095311   2.183153   3.486550
    32  H    8.139576   7.444295   1.097173   2.208712   2.847676
    33  H    6.888177   6.001607   2.176037   1.095811   2.121583
    34  H    8.145996   7.158879   2.182003   1.098534   2.142851
    35  H    4.247076   3.237028   3.913963   3.054416   2.213304
    36  H    7.935820   6.911342   3.449986   2.850072   2.151904
    37  H    6.842943   5.808041   5.355870   4.670395   3.290768
    38  H    6.352208   6.575084   7.357049   7.885896   7.015827
    39  H    5.471684   6.038621   8.110650   8.559844   7.705094
    40  H    7.213158   7.699996   8.931002   9.541776   8.724177
    41  H    6.624496   7.138370  10.072892  10.331487   9.239900
    42  H    7.356792   7.588942   9.481967   9.784840   8.678058
    43  H    4.048591   4.044767   6.578923   6.612144   5.479993
    44  H    6.692255   6.827138  10.512734  10.387265   9.042673
    45  H    5.667060   5.422486   9.859328   9.368687   7.915471
    46  O    4.957514   3.896533   8.477177   7.413269   6.046497
    47  H    4.986114   4.037570   9.219763   8.134525   6.825159
    48  H    5.896790   4.783221   8.692101   7.553501   6.182028
    49  Ca   3.445229   2.438355   6.749640   5.996406   4.612602
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204602   0.000000
    13  C    2.203278   1.367397   0.000000
    14  N    1.413920   2.227145   1.349292   0.000000
    15  C    7.241364   7.732473   7.093690   6.752772   0.000000
    16  C    7.595796   8.038174   7.175374   6.848260   1.543304
    17  C    6.596619   7.153258   6.141202   5.715980   2.542182
    18  C    5.254610   5.999153   4.994255   4.421729   3.064823
    19  N    7.164357   7.683258   6.514112   6.103158   3.873015
    20  C    6.372866   7.003293   5.744135   5.233780   4.775378
    21  N    5.096388   5.902589   4.707854   4.052323   4.447727
    22  H    6.795319   8.821187   8.962751   7.834209  10.142369
    23  H    5.131488   7.119622   7.288694   6.210262   8.779515
    24  H    6.377022   8.424581   8.409735   7.243504   8.556204
    25  H    5.678952   7.816446   7.732578   6.510703  10.008251
    26  H    6.811914   9.008032   8.783770   7.489081   9.817257
    27  H    3.457060   5.573461   5.206432   3.936149   8.481507
    28  H    6.391484   8.488530   8.015335   6.721137   7.332086
    29  H    5.589724   7.402665   6.603278   5.388276   5.574224
    30  H    3.459152   3.733070   4.616532   4.524138   7.482522
    31  H    4.511441   4.309082   5.500177   5.642322   9.167155
    32  H    3.973161   3.167154   4.323282   4.750215   8.050357
    33  H    2.804767   3.405721   4.360540   4.136571   9.172720
    34  H    3.405618   2.776159   4.047949   4.374798   9.645629
    35  H    1.078827   3.259822   3.231190   2.189966   7.358405
    36  H    3.187155   1.014484   2.123819   3.200078   8.268688
    37  H    3.255912   2.159314   1.079010   2.170646   7.139384
    38  H    6.555119   6.846682   6.304570   6.098920   1.097088
    39  H    6.994981   7.784631   7.173155   6.643465   1.097088
    40  H    8.204711   8.608500   8.045275   7.768419   1.094531
    41  H    8.446368   9.034615   8.137374   7.714258   2.171886
    42  H    8.087538   8.248059   7.390383   7.253674   2.171315
    43  H    4.616543   5.462294   4.640817   4.019679   2.921437
    44  H    8.158017   8.591663   7.409676   7.063989   4.332871
    45  H    6.891240   7.490745   6.167060   5.678344   5.826941
    46  O    4.929792   5.933702   4.778863   3.985259   8.384410
    47  H    5.651571   6.820845   5.708152   4.831967   8.926015
    48  H    5.220551   5.910269   4.766083   4.209474   8.985858
    49  Ca   3.367122   4.647204   3.521635   2.438965   6.268193
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505675   0.000000
    18  C    2.643916   1.385964   0.000000
    19  N    2.559382   1.402438   2.205611   0.000000
    20  C    3.699709   2.259978   2.204524   1.367329   0.000000
    21  N    3.780929   2.296886   1.414777   2.226797   1.349070
    22  H   10.892896  10.250217   9.098751  10.996807  10.421224
    23  H    9.551340   8.889329   7.680661   9.694203   9.127340
    24  H    9.328036   8.788445   7.735882   9.599895   9.165179
    25  H   10.444362   9.500275   8.252455   9.979478   9.149696
    26  H   10.242812   9.405074   8.301022   9.884980   9.181430
    27  H    8.675248   7.519073   6.187085   7.844385   6.853671
    28  H    7.707366   7.006822   6.096694   7.558460   7.096470
    29  H    5.583012   4.655337   3.782331   5.047069   4.550792
    30  H    8.428453   7.993341   6.871665   9.007701   8.659431
    31  H   10.104021   9.657437   8.530705  10.621665  10.212357
    32  H    8.886646   8.459325   7.421257   9.394157   9.053647
    33  H    9.845977   9.067026   7.764619   9.809112   9.121376
    34  H   10.244199   9.481069   8.253514  10.164666   9.493369
    35  H    7.772369   6.779084   5.403538   7.376951   6.576386
    36  H    8.594462   7.795345   6.730402   8.329104   7.715414
    37  H    7.040564   5.991856   5.001000   6.212699   5.461656
    38  H    2.196540   2.828945   3.018945   4.184742   4.910539
    39  H    2.196341   2.827509   3.051664   4.156232   4.893201
    40  H    2.174321   3.478468   4.145612   4.709535   5.737925
    41  H    1.099659   2.137979   3.347274   2.830643   4.063593
    42  H    1.099695   2.137688   3.315116   2.870169   4.081975
    43  H    3.062209   2.213389   1.079022   3.260859   3.232975
    44  H    2.845320   2.153030   3.188422   1.014678   2.123604
    45  H    4.669876   3.291695   3.257195   2.159273   1.079050
    46  O    7.827693   6.336019   5.333045   5.892561   4.539585
    47  H    8.332536   6.841438   5.892233   6.324867   4.974491
    48  H    8.388797   6.899124   5.939847   6.392539   5.042383
    49  Ca   5.991236   4.603563   3.353824   4.645296   3.524256
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229556   0.000000
    23  H    7.865111   1.773651   0.000000
    24  H    8.016064   1.768668   1.776959   0.000000
    25  H    8.011997   2.501108   2.540521   3.102148   0.000000
    26  H    8.153724   2.502198   3.098914   2.555314   1.756641
    27  H    5.698326   4.824348   3.777176   4.646113   2.815842
    28  H    6.175087   4.205674   3.892328   2.849309   3.852071
    29  H    3.724084   6.322951   5.428817   4.957662   5.407208
    30  H    7.372091   6.884309   5.203518   6.481376   6.997240
    31  H    8.936724   7.683283   6.157940   7.630093   7.850132
    32  H    7.859752   8.566256   6.881721   8.214837   8.454643
    33  H    7.816397   6.423328   4.893920   6.553027   5.924665
    34  H    8.273775   8.179248   6.631091   8.253786   7.566406
    35  H    5.261449   5.747363   4.115682   5.362228   4.624384
    36  H    6.686048   9.648097   7.944540   9.294422   8.725589
    37  H    4.624042   9.960850   8.296556   9.340102   8.660031
    38  H    4.400155   9.984776   8.504140   8.494524   9.833692
    39  H    4.411020   9.227766   7.952227   7.594762   9.188496
    40  H    5.511789  10.851006   9.532259   9.228822  10.892530
    41  H    4.339662  11.226331  10.005698   9.598822  10.816687
    42  H    4.326026  11.845924  10.441432  10.313954  11.360040
    43  H    2.192099   8.339512   6.855033   6.979904   7.681953
    44  H    3.199794  11.926081  10.660401  10.497139  10.912982
    45  H    2.170569  10.982084   9.748854   9.809021   9.516263
    46  O    4.047079   9.067190   7.947663   8.520617   6.979817
    47  H    4.590868   9.069491   8.113055   8.566971   6.880272
    48  H    4.644390   9.800139   8.645815   9.337502   7.670700
    49  Ca   2.434181   7.811844   6.447516   6.976135   6.206911
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884720   0.000000
    28  H    2.802140   4.217416   0.000000
    29  H    4.933474   4.248024   2.556942   0.000000
    30  H    7.988180   5.956033   7.580702   7.395573   0.000000
    31  H    9.044266   6.999836   9.046038   9.027840   1.774412
    32  H    9.563905   7.064543   9.120917   8.610142   1.776342
    33  H    7.342442   4.821498   7.679263   7.678746   2.536252
    34  H    9.009213   6.116144   9.186520   8.842233   3.097774
    35  H    5.748513   2.578243   5.482912   5.009316   3.607467
    36  H    9.957313   6.548531   9.464924   8.372984   4.050082
    37  H    9.650951   6.033539   8.730640   7.077576   5.533606
    38  H    9.828025   8.195245   7.528313   5.816280   6.627219
    39  H    8.886716   7.875238   6.352609   4.775304   7.235821
    40  H   10.634102   9.492454   8.110250   6.500476   8.127315
    41  H   10.445359   9.191443   7.788996   5.707493   9.322329
    42  H   11.244374   9.460510   8.759985   6.589931   8.861848
    43  H    7.791579   5.752983   5.666360   3.647529   5.891359
    44  H   10.751263   8.802375   8.364855   5.863063   9.965939
    45  H    9.570099   7.151199   7.627286   5.104952   9.445103
    46  O    7.608074   4.352892   6.903742   5.229209   8.316031
    47  H    7.391840   4.471777   6.798427   5.261954   9.017424
    48  H    8.423819   5.004914   7.842283   6.178853   8.647615
    49  Ca   6.741593   3.568392   5.526349   3.662856   6.394043
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769801   0.000000
    33  H    2.498573   3.098955   0.000000
    34  H    2.500426   2.555118   1.756104   0.000000
    35  H    4.737724   4.532343   2.839593   3.931294   0.000000
    36  H    4.305850   3.024928   3.836095   2.742312   4.216645
    37  H    6.383735   5.051455   5.395113   4.901797   4.248106
    38  H    8.261425   7.061682   8.390780   8.743860   6.780054
    39  H    8.974016   8.034755   8.860830   9.525858   6.953948
    40  H    9.771149   8.662306   9.987189  10.432872   8.322873
    41  H   11.031154   9.883651  10.714099  11.207977   8.531740
    42  H   10.464697   9.118182  10.330875  10.557272   8.389381
    43  H    7.588844   6.552391   6.942026   7.509771   4.716501
    44  H   11.574429  10.303589  10.807101  11.119564   8.387270
    45  H   10.936357   9.787430   9.686001  10.015924   7.104309
    46  O    9.429561   8.717116   7.442867   7.874943   5.000067
    47  H   10.141006   9.528638   8.063709   8.616292   5.575558
    48  H    9.637800   8.869429   7.651014   7.888273   5.440057
    49  Ca   7.756384   6.968375   6.106078   6.694490   3.413247
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553310   0.000000
    38  H    7.317556   6.359425   0.000000
    39  H    8.414457   7.360013   1.783705   0.000000
    40  H    9.080652   8.074177   1.767558   1.768789   0.000000
    41  H    9.630314   8.016300   3.093308   2.535985   2.490494
    42  H    8.698368   7.118325   2.534118   3.092836   2.490412
    43  H    6.209950   4.843075   2.656314   2.739282   4.003032
    44  H    9.194035   7.026444   4.760660   4.716211   5.002597
    45  H    8.193260   5.799098   5.973253   5.946638   6.761846
    46  O    6.763562   4.809743   8.178053   8.191087   9.473075
    47  H    7.672733   5.782491   8.812326   8.658015  10.008787
    48  H    6.644579   4.661209   8.711508   8.880625  10.067429
    49  Ca   5.582768   3.806025   5.989546   6.018754   7.361715
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760725   0.000000
    43  H    3.838842   3.778089   0.000000
    44  H    2.856168   2.927382   4.217852   0.000000
    45  H    4.933190   4.962822   4.250070   2.552835   0.000000
    46  O    8.325054   8.309509   5.643271   6.623544   4.217112
    47  H    8.726584   8.874931   6.236443   7.002098   4.555034
    48  H    8.938657   8.769983   6.269529   7.074271   4.630565
    49  Ca   6.604989   6.575703   3.395652   5.582880   3.815715
                   46         47         48         49
    46  O    0.000000
    47  H    0.979215   0.000000
    48  H    0.978830   1.590684   0.000000
    49  Ca   2.390295   3.053262   3.077564   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.277851   -3.206838   -1.931136
      2          6           0        3.858926   -3.610937   -0.490806
      3          6           0        2.504404   -3.082910   -0.109144
      4          6           0        2.111535   -2.037337    0.712070
      5          7           0        1.307071   -3.587291   -0.635224
      6          6           0        0.256762   -2.863099   -0.144078
      7          7           0        0.706176   -1.896774    0.684200
      8          6           0        3.374339    3.718155   -2.345451
      9          6           0        3.661217    3.421988   -0.848520
     10          6           0        2.432417    3.025825   -0.077123
     11          6           0        1.928654    1.786830    0.284216
     12          7           0        1.489623    3.943875    0.405358
     13          6           0        0.475597    3.267896    1.025500
     14          7           0        0.703712    1.939032    0.973797
     15          6           0       -4.021513    0.212022   -3.530602
     16          6           0       -4.985901    0.050132   -2.336645
     17          6           0       -4.272574   -0.049912   -1.014445
     18          6           0       -2.932496    0.035468   -0.671230
     19          7           0       -4.935152   -0.264887    0.202769
     20          6           0       -4.018750   -0.304124    1.216800
     21          7           0       -2.775199   -0.124201    0.725680
     22          1           0        5.274850   -3.602045   -2.152862
     23          1           0        4.311763   -2.116717   -2.042861
     24          1           0        3.588176   -3.607193   -2.685112
     25          1           0        4.594508   -3.227166    0.224562
     26          1           0        3.876066   -4.705269   -0.395793
     27          1           0        2.744507   -1.408874    1.320133
     28          1           0        1.235348   -4.373316   -1.272379
     29          1           0       -0.774445   -3.058479   -0.394945
     30          1           0        2.950729    2.840704   -2.847947
     31          1           0        4.304967    3.987222   -2.856567
     32          1           0        2.673921    4.553724   -2.468035
     33          1           0        4.392430    2.609213   -0.774186
     34          1           0        4.127754    4.300418   -0.382171
     35          1           0        2.360671    0.819356    0.081182
     36          1           0        1.556754    4.952066    0.314671
     37          1           0       -0.373225    3.754221    1.480748
     38          1           0       -3.423584    1.127624   -3.442521
     39          1           0       -3.342942   -0.645649   -3.617460
     40          1           0       -4.591502    0.279271   -4.462583
     41          1           0       -5.603252   -0.847633   -2.485462
     42          1           0       -5.679947    0.902762   -2.311142
     43          1           0       -2.097459    0.208872   -1.332239
     44          1           0       -5.938245   -0.372899    0.310983
     45          1           0       -4.281946   -0.459707    2.251629
     46          8           0       -0.468137   -0.313613    4.045383
     47          1           0       -0.387568   -1.175416    4.503276
     48          1           0       -0.456801    0.399484    4.715811
     49         20           0       -0.533643   -0.043646    1.671286
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809327      0.1333366      0.1080491
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8403982347 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47870.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000276   -0.000239    0.000843 Ang=  -0.11 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11943858     A.U. after    8 cycles
            NFock=  8  Conv=0.78D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47870.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012892    0.000005644   -0.000027544
      3        6           0.000050153   -0.000042874    0.000027229
      4        6          -0.000019947    0.000011164   -0.000008921
      5        7          -0.000025664    0.000012388    0.000002036
      6        6          -0.000007149   -0.000031329   -0.000030960
      7        7           0.000036313    0.000064430   -0.000046711
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000010068   -0.000045129    0.000007249
     10        6           0.000071303    0.000108827   -0.000035491
     11        6          -0.000020071   -0.000015582    0.000007069
     12        7          -0.000081154   -0.000015889    0.000000759
     13        6           0.000036654   -0.000018467   -0.000008022
     14        7           0.000005905   -0.000066863    0.000015670
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000019761   -0.000005512   -0.000020651
     17        6          -0.000059615    0.000044459    0.000075809
     18        6           0.000040502   -0.000025228    0.000037745
     19        7          -0.000026096   -0.000025922   -0.000080768
     20        6           0.000058961   -0.000022964    0.000045671
     21        7          -0.000008613    0.000023200   -0.000082500
     22        1           0.000002155   -0.000001310   -0.000000520
     23        1           0.000000445   -0.000001757   -0.000000233
     24        1          -0.000000877   -0.000001632    0.000001697
     25        1           0.000004134    0.000006128   -0.000001515
     26        1          -0.000005024    0.000002312   -0.000000435
     27        1          -0.000000763    0.000004300    0.000001642
     28        1           0.000007480    0.000005094    0.000006887
     29        1          -0.000000741   -0.000000158    0.000003138
     30        1           0.000000364    0.000001755    0.000001663
     31        1           0.000000846    0.000002050    0.000000349
     32        1           0.000001037    0.000003147    0.000001094
     33        1           0.000004154   -0.000005933   -0.000007346
     34        1          -0.000003104    0.000001710    0.000005020
     35        1           0.000002418   -0.000003296    0.000000555
     36        1           0.000026678    0.000002629    0.000012888
     37        1          -0.000013317    0.000005763   -0.000008385
     38        1          -0.000000560   -0.000000835   -0.000002821
     39        1          -0.000000912   -0.000000037   -0.000000163
     40        1          -0.000001472   -0.000000857   -0.000000103
     41        1          -0.000005965   -0.000002653    0.000001616
     42        1           0.000000889   -0.000001447    0.000001237
     43        1          -0.000005822    0.000004233   -0.000004671
     44        1           0.000002888    0.000005988    0.000012803
     45        1          -0.000011516    0.000006160   -0.000004342
     46        8           0.000021700   -0.000034945   -0.000107424
     47        1          -0.000013990   -0.000009329    0.000034489
     48        1          -0.000040761    0.000007660   -0.000014276
     49       20          -0.000019364    0.000046962    0.000181623
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000181623 RMS     0.000031198

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000097923 RMS     0.000016795
 Search for a local minimum.
 Step number  49 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   48   49
 DE= -1.59D-06 DEPred=-6.75D-07 R= 2.36D+00
 TightC=F SS=  1.41D+00  RLast= 1.69D-02 DXNew= 3.6199D+00 5.0570D-02
 Trust test= 2.36D+00 RLast= 1.69D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00018   0.00093   0.00109   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00278   0.00351   0.00402   0.00757
     Eigenvalues ---    0.00912   0.01361   0.01433   0.01509   0.01682
     Eigenvalues ---    0.01726   0.01846   0.01866   0.01892   0.01934
     Eigenvalues ---    0.02016   0.02055   0.02258   0.02322   0.02376
     Eigenvalues ---    0.02907   0.03278   0.03628   0.03761   0.04007
     Eigenvalues ---    0.04036   0.04117   0.04198   0.04471   0.04757
     Eigenvalues ---    0.05058   0.05310   0.05330   0.05334   0.05341
     Eigenvalues ---    0.05353   0.05400   0.05546   0.05549   0.05567
     Eigenvalues ---    0.05779   0.07492   0.08747   0.09317   0.09447
     Eigenvalues ---    0.09492   0.09513   0.11060   0.11638   0.12074
     Eigenvalues ---    0.12886   0.12918   0.13042   0.14085   0.15394
     Eigenvalues ---    0.15938   0.15986   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16005   0.16006
     Eigenvalues ---    0.16007   0.16009   0.16019   0.16021   0.16053
     Eigenvalues ---    0.16095   0.16166   0.16385   0.17944   0.20360
     Eigenvalues ---    0.20955   0.22078   0.22755   0.23159   0.23313
     Eigenvalues ---    0.23442   0.23937   0.24160   0.24475   0.24939
     Eigenvalues ---    0.26495   0.27398   0.27454   0.28049   0.31929
     Eigenvalues ---    0.32023   0.32433   0.33710   0.33720   0.33779
     Eigenvalues ---    0.33794   0.33874   0.33911   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34550   0.35724   0.36136   0.36242
     Eigenvalues ---    0.36324   0.36359   0.36409   0.39163   0.39317
     Eigenvalues ---    0.40341   0.42558   0.42989   0.43118   0.45366
     Eigenvalues ---    0.45436   0.45551   0.45581   0.45910   0.46550
     Eigenvalues ---    0.49055   0.49480   0.49978   0.52339   0.52947
     Eigenvalues ---    0.54332   0.54773   0.561511000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-2.26472252D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.97679   -0.91208   -0.51855    0.45697   -0.00313
 Iteration  1 RMS(Cart)=  0.00453954 RMS(Int)=  0.00000617
 Iteration  2 RMS(Cart)=  0.00001061 RMS(Int)=  0.00000056
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000056
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00001   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93568   0.00001   0.00003   0.00001   0.00004   2.93572
    R2        2.06954   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07389   0.00000   0.00000   0.00000   0.00000   2.07389
    R5        2.84038  -0.00001   0.00000  -0.00002  -0.00002   2.84036
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07602   0.00000  -0.00001   0.00000  -0.00001   2.07601
    R8        2.61982   0.00000  -0.00004   0.00003  -0.00001   2.61981
    R9        2.64883  -0.00002   0.00002  -0.00004  -0.00002   2.64881
   R10        2.66952  -0.00001   0.00003   0.00000   0.00003   2.66955
   R11        2.03999   0.00000   0.00001   0.00000   0.00001   2.04001
   R12        2.58335   0.00001   0.00000   0.00002   0.00001   2.58337
   R13        1.91688   0.00000   0.00000   0.00001   0.00001   1.91689
   R14        2.55064   0.00001  -0.00003   0.00000  -0.00003   2.55061
   R15        2.03924   0.00000  -0.00001  -0.00001  -0.00001   2.03922
   R16        4.60782  -0.00008  -0.00068  -0.00010  -0.00078   4.60705
   R17        2.93414   0.00000  -0.00003   0.00001  -0.00003   2.93412
   R18        2.07170   0.00000  -0.00002   0.00001   0.00000   2.07170
   R19        2.06984   0.00000   0.00002  -0.00001   0.00000   2.06984
   R20        2.07336   0.00000   0.00001   0.00000   0.00001   2.07337
   R21        2.84210   0.00000  -0.00001  -0.00002  -0.00003   2.84207
   R22        2.07078   0.00000   0.00000   0.00000   0.00000   2.07079
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61811   0.00002  -0.00010   0.00008  -0.00002   2.61809
   R25        2.64863  -0.00004   0.00006  -0.00011  -0.00004   2.64858
   R26        2.67192  -0.00001   0.00004  -0.00001   0.00002   2.67194
   R27        2.03869   0.00000   0.00000   0.00000   0.00000   2.03869
   R28        2.58400   0.00003  -0.00002   0.00004   0.00001   2.58402
   R29        1.91710   0.00000   0.00000   0.00001   0.00001   1.91711
   R30        2.54979   0.00001   0.00003   0.00000   0.00003   2.54982
   R31        2.03903   0.00000   0.00001  -0.00001  -0.00001   2.03903
   R32        4.60898  -0.00005  -0.00077   0.00008  -0.00070   4.60828
   R33        2.91642   0.00000   0.00005  -0.00002   0.00003   2.91646
   R34        2.07320   0.00000  -0.00002   0.00001  -0.00002   2.07318
   R35        2.07320   0.00000   0.00001   0.00000   0.00001   2.07321
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84531   0.00000  -0.00002   0.00002   0.00000   2.84532
   R38        2.07805   0.00000   0.00000   0.00000   0.00000   2.07805
   R39        2.07812   0.00000  -0.00002   0.00000  -0.00001   2.07811
   R40        2.61909  -0.00003  -0.00008  -0.00002  -0.00009   2.61900
   R41        2.65022   0.00005   0.00016   0.00001   0.00017   2.65040
   R42        2.67354   0.00004   0.00009   0.00005   0.00013   2.67367
   R43        2.03906   0.00000   0.00001   0.00000   0.00001   2.03906
   R44        2.58388  -0.00004  -0.00010  -0.00001  -0.00011   2.58376
   R45        1.91746   0.00000   0.00000  -0.00001  -0.00001   1.91746
   R46        2.54937   0.00000   0.00004  -0.00002   0.00001   2.54939
   R47        2.03911   0.00000   0.00000   0.00001   0.00001   2.03912
   R48        4.59993   0.00001  -0.00031   0.00026  -0.00006   4.59988
   R49        1.85045   0.00000  -0.00001   0.00001   0.00000   1.85045
   R50        1.84972   0.00002   0.00001   0.00002   0.00003   1.84975
   R51        4.51700   0.00010   0.00104  -0.00009   0.00096   4.51796
    A1        1.91701   0.00000   0.00001  -0.00001   0.00000   1.91701
    A2        1.94064   0.00000  -0.00003   0.00002  -0.00001   1.94062
    A3        1.95262   0.00000  -0.00004   0.00002  -0.00002   1.95260
    A4        1.88602   0.00000   0.00002   0.00000   0.00002   1.88604
    A5        1.87692   0.00000   0.00004  -0.00003   0.00000   1.87693
    A6        1.88826   0.00000   0.00001   0.00000   0.00001   1.88826
    A7        1.96824  -0.00001  -0.00009   0.00001  -0.00009   1.96815
    A8        1.91054   0.00001  -0.00004   0.00002  -0.00002   1.91052
    A9        1.91250   0.00000   0.00002   0.00001   0.00003   1.91254
   A10        1.89254   0.00000   0.00007  -0.00009  -0.00002   1.89252
   A11        1.91988   0.00001   0.00003   0.00005   0.00007   1.91996
   A12        1.85668   0.00000   0.00002   0.00001   0.00003   1.85671
   A13        2.30600  -0.00005   0.00001  -0.00016  -0.00016   2.30584
   A14        2.15085   0.00004   0.00001   0.00011   0.00012   2.15097
   A15        1.82517   0.00001  -0.00003   0.00005   0.00002   1.82519
   A16        1.92333  -0.00001   0.00002  -0.00003  -0.00001   1.92333
   A17        2.22253   0.00000  -0.00002   0.00001  -0.00002   2.22251
   A18        2.13709   0.00000   0.00000   0.00002   0.00003   2.13711
   A19        1.90797  -0.00001   0.00003  -0.00006  -0.00003   1.90794
   A20        2.18337   0.00001  -0.00004   0.00007   0.00003   2.18340
   A21        2.19179   0.00000   0.00001  -0.00001   0.00000   2.19179
   A22        1.92188   0.00000  -0.00002   0.00006   0.00003   1.92192
   A23        2.15887   0.00000   0.00009  -0.00005   0.00004   2.15890
   A24        2.20243   0.00000  -0.00006   0.00000  -0.00007   2.20236
   A25        1.84639   0.00000   0.00000  -0.00003  -0.00002   1.84636
   A26        2.18154  -0.00002  -0.00058  -0.00040  -0.00098   2.18057
   A27        2.24365   0.00002   0.00064   0.00048   0.00112   2.24477
   A28        1.93973   0.00000   0.00002   0.00001   0.00003   1.93976
   A29        1.91746   0.00000  -0.00001   0.00000   0.00000   1.91745
   A30        1.95081   0.00000   0.00006  -0.00002   0.00004   1.95085
   A31        1.88708   0.00000  -0.00001   0.00001   0.00000   1.88707
   A32        1.88773   0.00000   0.00000  -0.00001   0.00000   1.88773
   A33        1.87883   0.00000  -0.00007   0.00001  -0.00007   1.87876
   A34        1.97553   0.00002   0.00008   0.00003   0.00011   1.97564
   A35        1.90728   0.00000  -0.00003   0.00003   0.00000   1.90727
   A36        1.91263  -0.00001   0.00004  -0.00002   0.00002   1.91265
   A37        1.89128  -0.00002  -0.00008  -0.00008  -0.00016   1.89111
   A38        1.91759   0.00000   0.00003   0.00001   0.00004   1.91762
   A39        1.85554   0.00000  -0.00005   0.00004  -0.00001   1.85554
   A40        2.30019  -0.00009  -0.00010  -0.00021  -0.00031   2.29988
   A41        2.15749   0.00007   0.00015   0.00013   0.00028   2.15777
   A42        1.82492   0.00002  -0.00004   0.00009   0.00005   1.82497
   A43        1.92404   0.00000   0.00005  -0.00004   0.00001   1.92405
   A44        2.22345   0.00000   0.00000  -0.00002  -0.00003   2.22342
   A45        2.13560   0.00000  -0.00005   0.00007   0.00002   2.13562
   A46        1.90831  -0.00001   0.00004  -0.00009  -0.00005   1.90826
   A47        2.18420   0.00002  -0.00003   0.00010   0.00007   2.18427
   A48        2.19063  -0.00001  -0.00001   0.00000  -0.00001   2.19062
   A49        1.92210   0.00000  -0.00004   0.00009   0.00006   1.92215
   A50        2.15544  -0.00001   0.00007  -0.00010  -0.00003   2.15542
   A51        2.20564   0.00001  -0.00003   0.00001  -0.00003   2.20561
   A52        1.84541  -0.00001  -0.00001  -0.00004  -0.00006   1.84535
   A53        2.08459   0.00003  -0.00041  -0.00028  -0.00069   2.08390
   A54        2.35164  -0.00002   0.00039   0.00033   0.00072   2.35236
   A55        1.94551   0.00000  -0.00004  -0.00002  -0.00006   1.94545
   A56        1.94523   0.00000   0.00001   0.00001   0.00003   1.94526
   A57        1.91747   0.00000  -0.00003   0.00003   0.00000   1.91747
   A58        1.89832   0.00000   0.00004  -0.00002   0.00002   1.89834
   A59        1.87644   0.00000   0.00004   0.00001   0.00005   1.87649
   A60        1.87834   0.00000  -0.00002  -0.00001  -0.00004   1.87831
   A61        1.97174   0.00000  -0.00005   0.00006   0.00000   1.97174
   A62        1.90896   0.00000  -0.00001  -0.00003  -0.00004   1.90892
   A63        1.90815   0.00000  -0.00002  -0.00001  -0.00002   1.90813
   A64        1.90770   0.00000  -0.00002  -0.00001  -0.00003   1.90767
   A65        1.90726   0.00000   0.00005   0.00000   0.00005   1.90731
   A66        1.85647   0.00000   0.00006  -0.00001   0.00004   1.85652
   A67        2.30695   0.00004   0.00012   0.00006   0.00018   2.30713
   A68        2.15139  -0.00003  -0.00013  -0.00001  -0.00014   2.15125
   A69        1.82484  -0.00001   0.00001  -0.00005  -0.00004   1.82480
   A70        1.92310   0.00000   0.00002   0.00000   0.00002   1.92311
   A71        2.22240   0.00001   0.00005   0.00000   0.00005   2.22244
   A72        2.13762  -0.00001  -0.00007   0.00000  -0.00007   2.13756
   A73        1.90861   0.00001  -0.00006   0.00009   0.00003   1.90864
   A74        2.18454  -0.00002  -0.00008  -0.00005  -0.00013   2.18442
   A75        2.19003   0.00001   0.00014  -0.00004   0.00010   2.19013
   A76        1.92195   0.00000   0.00009  -0.00008   0.00001   1.92197
   A77        2.15542   0.00001   0.00007   0.00005   0.00012   2.15554
   A78        2.20581  -0.00001  -0.00016   0.00003  -0.00013   2.20568
   A79        1.84628   0.00000  -0.00006   0.00004  -0.00002   1.84626
   A80        2.07397  -0.00004  -0.00015  -0.00012  -0.00027   2.07370
   A81        2.36290   0.00004   0.00021   0.00007   0.00028   2.36319
   A82        1.89646   0.00001   0.00016  -0.00001   0.00015   1.89661
   A83        2.17256  -0.00005  -0.00088  -0.00063  -0.00151   2.17106
   A84        2.21220   0.00004   0.00061   0.00066   0.00127   2.21347
   A85        1.81737   0.00003   0.00098   0.00009   0.00108   1.81845
   A86        1.86066   0.00000  -0.00148  -0.00004  -0.00152   1.85914
   A87        1.87790  -0.00006  -0.00207  -0.00143  -0.00349   1.87441
   A88        1.96383   0.00000   0.00058   0.00040   0.00099   1.96481
   A89        1.94115   0.00000  -0.00006   0.00064   0.00058   1.94174
   A90        1.99033   0.00002   0.00172   0.00018   0.00189   1.99223
    D1        3.12637   0.00000   0.00001  -0.00012  -0.00012   3.12625
    D2        1.01793   0.00000   0.00001  -0.00003  -0.00002   1.01791
    D3       -1.01200   0.00000  -0.00001  -0.00005  -0.00006  -1.01205
    D4        1.03965   0.00000   0.00000  -0.00013  -0.00014   1.03952
    D5       -1.06879   0.00000   0.00000  -0.00004  -0.00004  -1.06883
    D6       -3.09871   0.00000  -0.00001  -0.00006  -0.00008  -3.09879
    D7       -1.07383   0.00000   0.00004  -0.00016  -0.00012  -1.07395
    D8        3.10091   0.00000   0.00004  -0.00006  -0.00002   3.10089
    D9        1.07099   0.00000   0.00002  -0.00009  -0.00006   1.07093
   D10       -1.82175   0.00000   0.00141  -0.00062   0.00079  -1.82097
   D11        1.25958  -0.00001   0.00113  -0.00062   0.00050   1.26009
   D12        0.29694   0.00000   0.00135  -0.00066   0.00069   0.29763
   D13       -2.90491  -0.00001   0.00107  -0.00066   0.00041  -2.90451
   D14        2.32074   0.00000   0.00142  -0.00067   0.00075   2.32149
   D15       -0.88111   0.00000   0.00114  -0.00067   0.00047  -0.88064
   D16        3.08280   0.00000  -0.00024  -0.00008  -0.00032   3.08248
   D17       -0.08175   0.00000  -0.00034   0.00010  -0.00024  -0.08198
   D18       -0.00672   0.00000   0.00000  -0.00008  -0.00008  -0.00680
   D19        3.11191   0.00000  -0.00010   0.00010   0.00000   3.11192
   D20       -3.09259   0.00000   0.00030  -0.00014   0.00016  -3.09243
   D21        0.05972   0.00000   0.00004  -0.00010  -0.00005   0.05967
   D22        0.00283   0.00000   0.00008  -0.00015  -0.00006   0.00277
   D23       -3.12804   0.00000  -0.00017  -0.00010  -0.00028  -3.12831
   D24        0.00815   0.00000  -0.00008   0.00028   0.00020   0.00835
   D25       -2.98190  -0.00001  -0.00054  -0.00018  -0.00072  -2.98262
   D26       -3.11182   0.00000   0.00001   0.00011   0.00012  -3.11170
   D27        0.18132  -0.00001  -0.00045  -0.00035  -0.00080   0.18052
   D28        0.00223   0.00001  -0.00014   0.00034   0.00019   0.00242
   D29       -3.13553   0.00000  -0.00031   0.00003  -0.00028  -3.13581
   D30        3.13303   0.00001   0.00011   0.00029   0.00041   3.13344
   D31       -0.00472   0.00000  -0.00006  -0.00001  -0.00007  -0.00479
   D32       -0.00623  -0.00001   0.00014  -0.00037  -0.00024  -0.00647
   D33        2.97655   0.00000   0.00047   0.00000   0.00048   2.97703
   D34        3.13141   0.00000   0.00031  -0.00006   0.00026   3.13166
   D35       -0.16900   0.00001   0.00065   0.00032   0.00097  -0.16803
   D36        0.79178  -0.00002  -0.00014  -0.00045  -0.00059   0.79120
   D37        2.87146   0.00000   0.00033   0.00004   0.00036   2.87182
   D38       -1.26987   0.00000   0.00038  -0.00057  -0.00019  -1.27006
   D39       -2.16297  -0.00002  -0.00061  -0.00095  -0.00155  -2.16452
   D40       -0.08329  -0.00001  -0.00014  -0.00046  -0.00060  -0.08389
   D41        2.05857  -0.00001  -0.00009  -0.00107  -0.00116   2.05741
   D42       -1.04077   0.00000   0.00035  -0.00013   0.00022  -1.04055
   D43        1.06860   0.00000   0.00028  -0.00020   0.00008   1.06868
   D44        3.09537   0.00000   0.00022  -0.00014   0.00008   3.09545
   D45       -3.12852   0.00000   0.00035  -0.00015   0.00021  -3.12831
   D46       -1.01915   0.00000   0.00028  -0.00021   0.00007  -1.01908
   D47        1.00762   0.00000   0.00023  -0.00016   0.00007   1.00769
   D48        1.07015   0.00000   0.00041  -0.00015   0.00027   1.07042
   D49       -3.10366   0.00000   0.00034  -0.00021   0.00013  -3.10353
   D50       -1.07690   0.00000   0.00028  -0.00016   0.00013  -1.07677
   D51        1.70607   0.00001   0.00164  -0.00029   0.00135   1.70742
   D52       -1.39306   0.00000   0.00129  -0.00046   0.00082  -1.39223
   D53       -0.41233   0.00000   0.00169  -0.00029   0.00140  -0.41093
   D54        2.77172  -0.00001   0.00133  -0.00046   0.00087   2.77259
   D55       -2.43281   0.00001   0.00178  -0.00030   0.00148  -2.43133
   D56        0.75125   0.00000   0.00142  -0.00047   0.00095   0.75220
   D57       -3.10533  -0.00001  -0.00036   0.00002  -0.00033  -3.10567
   D58        0.02167   0.00000  -0.00050   0.00002  -0.00048   0.02119
   D59       -0.00027   0.00000  -0.00005   0.00017   0.00012  -0.00015
   D60        3.12673   0.00000  -0.00019   0.00017  -0.00002   3.12671
   D61        3.10999   0.00000   0.00021   0.00004   0.00025   3.11024
   D62       -0.04100   0.00001   0.00084   0.00009   0.00092  -0.04008
   D63        0.00110   0.00000  -0.00006  -0.00009  -0.00014   0.00095
   D64        3.13329   0.00001   0.00057  -0.00004   0.00053   3.13382
   D65       -0.00065   0.00000   0.00013  -0.00020  -0.00006  -0.00071
   D66        3.08983   0.00001  -0.00042  -0.00007  -0.00050   3.08933
   D67       -3.12852   0.00000   0.00027  -0.00019   0.00007  -3.12844
   D68       -0.03804   0.00000  -0.00029  -0.00007  -0.00036  -0.03841
   D69       -0.00158   0.00000   0.00014  -0.00003   0.00011  -0.00146
   D70        3.14144  -0.00001   0.00000  -0.00018  -0.00018   3.14126
   D71       -3.13373  -0.00001  -0.00048  -0.00008  -0.00056  -3.13429
   D72        0.00929  -0.00002  -0.00063  -0.00023  -0.00086   0.00843
   D73        0.00135   0.00000  -0.00017   0.00014  -0.00003   0.00131
   D74       -3.07756  -0.00001   0.00056   0.00002   0.00057  -3.07699
   D75        3.14146   0.00001  -0.00001   0.00029   0.00028  -3.14145
   D76        0.06256   0.00000   0.00071   0.00017   0.00088   0.06344
   D77       -0.10702   0.00002  -0.00194   0.00125  -0.00069  -0.10771
   D78       -2.11503   0.00000  -0.00103   0.00105   0.00002  -2.11501
   D79        1.91063  -0.00003  -0.00384  -0.00007  -0.00392   1.90671
   D80        2.96528   0.00003  -0.00272   0.00139  -0.00133   2.96394
   D81        0.95727   0.00001  -0.00182   0.00119  -0.00063   0.95664
   D82       -1.30026  -0.00002  -0.00463   0.00007  -0.00456  -1.30481
   D83       -1.06370   0.00000   0.00018  -0.00008   0.00010  -1.06360
   D84        3.09048   0.00000   0.00025  -0.00009   0.00016   3.09064
   D85        1.06417   0.00000   0.00019  -0.00005   0.00014   1.06431
   D86        1.06096   0.00000   0.00021  -0.00012   0.00010   1.06106
   D87       -1.06805   0.00000   0.00028  -0.00012   0.00016  -1.06789
   D88       -3.09436   0.00000   0.00022  -0.00008   0.00014  -3.09422
   D89        3.14132   0.00000   0.00017  -0.00010   0.00007   3.14139
   D90        1.01231   0.00000   0.00024  -0.00011   0.00013   1.01245
   D91       -1.01399   0.00000   0.00019  -0.00007   0.00011  -1.01388
   D92        0.05808   0.00000  -0.00182  -0.00066  -0.00248   0.05560
   D93       -3.08715   0.00000  -0.00144  -0.00060  -0.00204  -3.08919
   D94        2.18780  -0.00001  -0.00188  -0.00067  -0.00255   2.18525
   D95       -0.95743   0.00000  -0.00150  -0.00061  -0.00211  -0.95954
   D96       -2.07028   0.00000  -0.00179  -0.00069  -0.00248  -2.07277
   D97        1.06767   0.00000  -0.00141  -0.00063  -0.00204   1.06563
   D98        3.13897   0.00000   0.00023   0.00001   0.00024   3.13922
   D99        0.00978   0.00000   0.00048  -0.00002   0.00045   0.01024
   D100       0.00052   0.00000  -0.00010  -0.00004  -0.00014   0.00039
   D101      -3.12867   0.00000   0.00015  -0.00007   0.00008  -3.12859
   D102      -3.13923   0.00000  -0.00024   0.00001  -0.00023  -3.13945
   D103       0.00114   0.00000  -0.00036  -0.00009  -0.00044   0.00070
   D104      -0.00042   0.00000   0.00006   0.00005   0.00011  -0.00031
   D105       3.13995   0.00000  -0.00007  -0.00004  -0.00011   3.13984
   D106      -0.00044   0.00000   0.00011   0.00001   0.00011  -0.00032
   D107       3.13428  -0.00001  -0.00080  -0.00024  -0.00104   3.13324
   D108       3.12947   0.00000  -0.00013   0.00004  -0.00009   3.12938
   D109      -0.01900  -0.00001  -0.00103  -0.00020  -0.00124  -0.02024
   D110       0.00016   0.00000   0.00001  -0.00005  -0.00004   0.00012
   D111      -3.14005   0.00000  -0.00034   0.00000  -0.00034  -3.14040
   D112      -3.14020   0.00000   0.00013   0.00004   0.00018  -3.14003
   D113       0.00277   0.00000  -0.00022   0.00009  -0.00012   0.00264
   D114       0.00016   0.00000  -0.00007   0.00003  -0.00004   0.00012
   D115      -3.13285   0.00001   0.00106   0.00034   0.00140  -3.13145
   D116       3.14033   0.00000   0.00029  -0.00002   0.00027   3.14060
   D117       0.00731   0.00001   0.00143   0.00028   0.00171   0.00902
   D118      -1.08062  -0.00002  -0.00293   0.00046  -0.00247  -1.08309
   D119       0.90103   0.00001  -0.00232   0.00075  -0.00157   0.89946
   D120       3.13289   0.00004  -0.00037   0.00215   0.00178   3.13466
   D121       2.05155  -0.00004  -0.00417   0.00012  -0.00405   2.04750
   D122      -2.24998   0.00000  -0.00357   0.00041  -0.00315  -2.25314
   D123      -0.01813   0.00002  -0.00162   0.00182   0.00020  -0.01793
   D124      -0.49208   0.00002   0.00094   0.00404   0.00498  -0.48710
   D125      -2.47202   0.00002   0.00096   0.00440   0.00536  -2.46667
   D126       1.56775   0.00000  -0.00127   0.00313   0.00186   1.56960
   D127       2.57441  -0.00001  -0.00123   0.00460   0.00336   2.57778
   D128       0.59447  -0.00001  -0.00122   0.00496   0.00375   0.59822
   D129      -1.64895  -0.00003  -0.00345   0.00369   0.00024  -1.64870
         Item               Value     Threshold  Converged?
 Maximum Force            0.000098     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.026243     0.001800     NO 
 RMS     Displacement     0.004542     0.001200     NO 
 Predicted change in Energy=-4.518114D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.337901   -3.176632    1.615743
      3          6           0       -2.084743   -2.773090    0.890538
      4          6           0       -1.840504   -1.814904   -0.081145
      5          7           0       -0.826132   -3.325326    1.165622
      6          6           0        0.116502   -2.711885    0.388461
      7          7           0       -0.462514   -1.773017   -0.389373
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.690966    3.832169    1.339324
     10          6           0       -1.699843    3.299813    0.341241
     11          6           0       -1.361465    2.006906   -0.023890
     12          7           0       -0.849261    4.114596   -0.418389
     13          6           0       -0.046315    3.328612   -1.197684
     14          7           0       -0.326124    2.025614   -0.986659
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.872783   -0.037777    1.070373
     17          6           0        4.864440   -0.175814   -0.039243
     18          6           0        3.488127   -0.016164   -0.071364
     19          7           0        5.209789   -0.522495   -1.353638
     20          6           0        4.080284   -0.564154   -2.122994
     21          7           0        2.998687   -0.259831   -1.376304
     22          1           0       -4.320885   -2.955459    3.552817
     23          1           0       -3.332287   -1.553299    3.102824
     24          1           0       -2.559139   -3.045190    3.680824
     25          1           0       -4.199343   -2.790195    1.060140
     26          1           0       -3.435574   -4.270858    1.617029
     27          1           0       -2.564082   -1.184760   -0.575847
     28          1           0       -0.648821   -4.070293    1.830857
     29          1           0        1.165809   -2.962821    0.410020
     30          1           0       -1.562415    3.339739    3.162595
     31          1           0       -2.815499    4.575626    3.388193
     32          1           0       -1.293994    4.999667    2.589898
     33          1           0       -3.460425    3.069129    1.502139
     34          1           0       -3.207600    4.707308    0.922188
     35          1           0       -1.784524    1.088173    0.351371
     36          1           0       -0.839292    5.128812   -0.396999
     37          1           0        0.696470    3.722172   -1.874173
     38          1           0        4.677980    1.229266    2.408910
     39          1           0        4.539497   -0.516258    2.748911
     40          1           0        6.002322    0.368601    3.202466
     41          1           0        6.455364   -0.967049    1.149780
     42          1           0        6.589064    0.756096    0.813431
     43          1           0        2.842475    0.263430    0.746718
     44          1           0        6.151926   -0.711010   -1.679833
     45          1           0        4.084077   -0.809447   -3.173794
     46          8           0       -0.035878   -0.512676   -4.046449
     47          1           0       -0.271132   -1.396568   -4.396101
     48          1           0       -0.166742    0.149630   -4.755223
     49         20           0        0.605468   -0.082321   -1.783839
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553514   0.000000
     3  C    2.545543   1.503055   0.000000
     4  C    3.611620   2.641199   1.386341   0.000000
     5  N    3.263635   2.556111   1.401691   2.205618   0.000000
     6  C    4.413731   3.695282   2.258607   2.203401   1.367058
     7  N    4.616249   3.776040   2.295637   1.412663   2.227081
     8  C    6.995964   7.575306   7.212465   6.637858   7.784718
     9  C    6.744616   7.044020   6.648185   5.884764   7.398479
    10  C    6.759636   6.800877   6.109830   5.134055   6.733159
    11  C    5.947169   5.784787   4.920129   3.852140   5.489464
    12  N    8.023063   7.968252   7.118984   6.021234   7.606712
    13  C    8.070039   7.814609   6.763626   5.560713   7.104099
    14  N    6.906468   6.550318   5.444646   4.226450   5.789204
    15  C    9.117364   9.271850   8.072215   7.788682   7.158408
    16  C    9.824836   9.746104   8.416443   7.998686   7.462742
    17  C    9.157292   8.889448   7.476730   6.902510   6.614661
    18  C    8.003802   7.709057   6.291485   5.624044   5.576156
    19  N    9.899249   9.429988   7.956865   7.279848   7.115819
    20  C    9.332162   8.708195   7.208907   6.386646   6.520122
    21  N    8.140434   7.590285   6.107070   5.245327   5.521584
    22  H    1.095151   2.183444   3.481568   4.545199   4.248387
    23  H    1.096354   2.201511   2.817528   3.525835   3.629551
    24  H    1.097456   2.210952   2.843376   4.022743   3.067251
    25  H    2.178928   1.095495   2.121459   2.796041   3.417022
    26  H    2.182697   1.098577   2.143791   3.385226   2.811936
    27  H    4.018557   3.060951   2.214236   1.079526   3.261166
    28  H    3.324900   2.841841   2.151467   3.187890   1.014374
    29  H    5.282828   4.667214   3.291350   3.255284   2.161059
    30  H    6.259435   6.928795   6.542305   6.096682   6.996650
    31  H    7.252797   7.969441   7.795891   7.336606   8.445261
    32  H    7.943129   8.484009   7.995553   7.339722   8.458898
    33  H    5.930343   6.247995   6.033082   5.383745   6.924001
    34  H    7.666246   7.915460   7.564269   6.739056   8.381757
    35  H    4.892995   4.711707   3.910267   2.935653   4.589171
    36  H    8.889175   8.903627   8.102404   7.022633   8.597348
    37  H    9.040731   8.720617   7.587305   6.349046   7.824698
    38  H    8.970922   9.181253   8.003670   7.613014   7.251574
    39  H    8.211977   8.391368   7.240677   7.099303   6.260003
    40  H    9.860185  10.115638   8.978634   8.778366   8.026308
    41  H   10.166250  10.050245   8.732836   8.429440   7.653882
    42  H   10.778358  10.707693   9.364616   8.858212   8.471551
    43  H    7.257636   7.126450   5.789527   5.189906   5.149110
    44  H   10.830811  10.343933   8.871398   8.225164   7.976501
    45  H    9.910287   9.144889   7.643889   6.758408   7.019283
    46  O    8.154653   7.075340   5.803547   4.547099   5.975047
    47  H    8.190697   6.979683   5.756089   4.610508   5.912774
    48  H    8.916554   7.855538   6.640455   5.339277   6.896849
    49  Ca   6.790963   6.056573   4.650781   3.447287   4.611494
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349725   0.000000
     8  C    7.610080   6.916164   0.000000
     9  C    7.184055   6.274751   1.552667   0.000000
    10  C    6.280274   5.272417   2.551900   1.503961   0.000000
    11  C    4.961996   3.902500   3.569087   2.637710   1.385435
    12  N    6.941509   5.900373   3.342053   2.561484   1.401570
    13  C    6.247397   5.182008   4.468749   3.699211   2.259043
    14  N    4.952854   3.847720   4.617231   3.777078   2.296520
    15  C    6.265119   6.675210   8.270198   8.746987   7.841098
    16  C    6.383622   6.728886   9.132082   9.401416   8.307576
    17  C    5.399769   5.572260   8.630326   8.663056   7.437376
    18  C    4.341222   4.335346   7.493838   7.414910   6.170979
    19  N    5.811188   5.888007   9.563738   9.414726   8.076241
    20  C    5.160593   5.010369   9.142002   8.784368   7.376487
    21  N    4.175398   3.904315   7.876266   7.516066   6.139805
    22  H    5.455536   5.641459   7.564571   7.323119   7.504166
    23  H    4.539188   4.525408   5.917253   5.703024   5.817551
    24  H    4.255562   4.751923   7.337515   7.266228   7.221515
    25  H    4.368501   4.135170   7.503934   6.797709   6.622123
    26  H    4.069032   4.370806   8.660460   8.141904   7.871179
    27  H    3.232264   2.190299   6.331695   5.371551   4.658256
    28  H    2.124029   3.200251   8.440728   8.176849   7.592237
    29  H    1.079110   2.169354   8.184707   7.868303   6.887472
    30  H    6.865620   6.321910   1.096295   2.200098   2.824982
    31  H    8.408498   7.753181   1.095313   2.183140   3.486590
    32  H    8.142718   7.445580   1.097179   2.208736   2.847925
    33  H    6.888744   6.000972   2.176024   1.095813   2.121450
    34  H    8.147327   7.158932   2.182005   1.098536   2.142865
    35  H    4.249202   3.237719   3.914520   3.054046   2.213283
    36  H    7.937695   6.912110   3.449434   2.850403   2.151926
    37  H    6.844922   5.809043   5.355973   4.670480   3.290708
    38  H    6.357827   6.577900   7.360177   7.887997   7.017055
    39  H    5.473151   6.037249   8.105156   8.554259   7.699912
    40  H    7.214631   7.699476   8.931479   9.541533   8.723644
    41  H    6.618552   7.132713  10.072917  10.330719   9.239439
    42  H    7.355375   7.587351   9.489162   9.790697   8.683285
    43  H    4.051145   4.044845   6.578593   6.611055   5.478749
    44  H    6.686381   6.822313  10.516425  10.390021   9.045536
    45  H    5.661324   5.417837   9.862341   9.370915   7.918031
    46  O    4.952592   3.891617   8.476595   7.411728   6.046128
    47  H    4.977184   4.028922   9.215744   8.129600   6.821995
    48  H    5.892875   4.779613   8.694561   7.554886   6.184496
    49  Ca   3.445661   2.437944   6.749174   5.995320   4.611860
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204618   0.000000
    13  C    2.203252   1.367404   0.000000
    14  N    1.413932   2.227207   1.349307   0.000000
    15  C    7.241152   7.730956   7.092236   6.752189   0.000000
    16  C    7.596873   8.040180   7.177213   6.849483   1.543322
    17  C    6.597453   7.155261   6.143167   5.717153   2.542199
    18  C    5.254865   5.999712   4.994837   4.422119   3.064945
    19  N    7.165715   7.686962   6.517819   6.105232   3.873117
    20  C    6.374105   7.006911   5.747925   5.235894   4.775514
    21  N    5.096865   5.904229   4.709656   4.053326   4.447931
    22  H    6.795298   8.820903   8.962632   7.834287  10.142359
    23  H    5.131816   7.119648   7.288692   6.210435   8.778299
    24  H    6.378324   8.425543   8.410677   7.244641   8.556980
    25  H    5.678103   7.815705   7.732090   6.510241  10.008125
    26  H    6.812112   9.008207   8.784170   7.489555   9.818793
    27  H    3.455094   5.572125   5.205417   3.934936   8.479765
    28  H    6.393770   8.490683   8.017411   6.723289   7.335317
    29  H    5.592278   7.405174   6.605761   5.390831   5.577205
    30  H    3.459844   3.732618   4.616353   4.524561   7.482215
    31  H    4.511636   4.309142   5.500336   5.642595   9.167252
    32  H    3.974049   3.167164   4.323760   4.751160   8.051140
    33  H    2.804054   3.405820   4.360335   4.136047   9.171504
    34  H    3.405209   2.776727   4.048256   4.374709   9.645208
    35  H    1.078828   3.259829   3.231178   2.189989   7.358848
    36  H    3.187188   1.014490   2.123823   3.200137   8.266362
    37  H    3.255884   2.159303   1.079007   2.170642   7.137677
    38  H    6.557297   6.846105   6.303470   6.099600   1.097080
    39  H    6.991147   7.779159   7.168564   6.640020   1.097094
    40  H    8.204802   8.607396   8.044190   7.768120   1.094531
    41  H    8.445396   9.035475   8.138496   7.714206   2.171874
    42  H    8.091757   8.253822   7.395314   7.257535   2.171307
    43  H    4.615913   5.460574   4.639089   4.018695   2.921651
    44  H    8.159672   8.596182   7.414122   7.066451   4.332827
    45  H    6.892580   7.495084   6.171603   5.680757   5.827110
    46  O    4.928128   5.935997   4.782371   3.986160   8.386676
    47  H    5.647007   6.821243   5.710319   4.831009   8.927742
    48  H    5.221336   5.915651   4.772475   4.212694   8.989485
    49  Ca   3.366172   4.647021   3.521771   2.438596   6.268024
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505676   0.000000
    18  C    2.643978   1.385914   0.000000
    19  N    2.559364   1.402529   2.205610   0.000000
    20  C    3.699692   2.260028   2.204570   1.367269   0.000000
    21  N    3.781001   2.296917   1.414848   2.226764   1.349078
    22  H   10.889732  10.246927   9.096967  10.992104  10.416948
    23  H    9.547826   8.885741   7.678301   9.689668   9.123255
    24  H    9.325037   8.785315   7.734556   9.595106   9.160884
    25  H   10.441438   9.497146   8.250621   9.974996   9.145481
    26  H   10.240279   9.402279   8.300044   9.880151   9.176903
    27  H    8.672157   7.515907   6.184606   7.840703   6.850285
    28  H    7.705248   7.004305   6.096618   7.553224   7.091571
    29  H    5.580999   4.652861   3.782549   5.041771   4.545759
    30  H    8.430136   7.994708   6.872303   9.009770   8.661287
    31  H   10.106534   9.659450   8.531633  10.624549  10.214810
    32  H    8.890866   8.463114   7.423581   9.399199   9.058163
    33  H    9.846221   9.066912   7.763847   9.809578   9.121657
    34  H   10.246519   9.482988   8.254156  10.167726   9.496036
    35  H    7.772972   6.779304   5.403621   7.377108   6.576370
    36  H    8.596440   7.797410   6.730777   8.333294   7.719530
    37  H    7.042854   5.994434   5.001862   6.217572   5.466690
    38  H    2.196504   2.828864   3.019703   4.184286   4.910371
    39  H    2.196380   2.827595   3.051135   4.156951   4.893734
    40  H    2.174337   3.478483   4.145743   4.709591   5.738013
    41  H    1.099659   2.137959   3.346620   2.831288   4.063789
    42  H    1.099687   2.137718   3.315879   2.869387   4.081621
    43  H    3.062392   2.213371   1.079026   3.260882   3.233004
    44  H    2.845136   2.153042   3.188387   1.014675   2.123596
    45  H    4.669893   3.291788   3.257227   2.159290   1.079057
    46  O    7.830688   6.339108   5.335395   5.896469   4.543690
    47  H    8.335248   6.844454   5.894141   6.329382   4.979433
    48  H    8.393364   6.903562   5.943407   6.397625   5.047311
    49  Ca   5.991087   4.603389   3.353605   4.645276   3.524419
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.227067   0.000000
    23  H    7.862371   1.773661   0.000000
    24  H    8.013876   1.768668   1.776959   0.000000
    25  H    8.009409   2.501104   2.540522   3.102140   0.000000
    26  H    8.151570   2.502264   3.098933   2.555318   1.756653
    27  H    5.695667   4.823650   3.776053   4.645479   2.815662
    28  H    6.173315   4.206193   3.892834   2.850006   3.852124
    29  H    3.722438   6.323056   5.428703   4.957841   5.407153
    30  H    7.373070   6.884109   5.203637   6.483005   6.996414
    31  H    8.937943   7.681831   6.157290   7.630740   7.847941
    32  H    7.862581   8.565823   6.881794   8.216474   8.453589
    33  H    7.815851   6.421941   4.893408   6.553158   5.922250
    34  H    8.274873   8.177874   6.630680   8.254199   7.564069
    35  H    5.261281   5.747464   4.116241   5.363766   4.623359
    36  H    6.687794   9.647693   7.944456   9.295205   8.724899
    37  H    4.626491   9.960764   8.296504   9.340995   8.659683
    38  H    4.400600   9.989996   8.508147   8.500862   9.837790
    39  H    4.411037   9.225093   7.947685   7.593063   9.186406
    40  H    5.511977  10.850840   9.530926   9.229378  10.892269
    41  H    4.339340  11.218551   9.997808   9.590939  10.809934
    42  H    4.326414  11.845120  10.440681  10.313164  11.358995
    43  H    2.192129   8.339615   6.854154   6.980931   7.681801
    44  H    3.199783  11.920485  10.655213  10.491316  10.907760
    45  H    2.170512  10.977069   9.744317   9.803911   9.511288
    46  O    4.049961   9.059653   7.941115   8.514178   6.971283
    47  H    4.593807   9.056265   8.101180   8.555096   6.866121
    48  H    4.648084   9.793978   8.641154   9.332596   7.663087
    49  Ca   2.434150   7.810491   6.445864   6.975377   6.205402
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884869   0.000000
    28  H    2.802132   4.217434   0.000000
    29  H    4.933615   4.248002   2.556982   0.000000
    30  H    7.988660   5.954023   7.583981   7.398793   0.000000
    31  H    9.043329   6.997062   9.048299   9.030421   1.774409
    32  H    9.564281   7.062734   9.124504   8.614158   1.776342
    33  H    7.340928   4.818405   7.680138   7.679790   2.536293
    34  H    9.007899   6.113484   9.187998   8.844201   3.097790
    35  H    5.748658   2.575591   5.485297   5.011832   3.608582
    36  H    9.957448   6.547372   9.466951   8.375334   4.048999
    37  H    9.651467   6.032813   8.732673   7.080038   5.533340
    38  H    9.834033   8.196570   7.536198   5.822757   6.630587
    39  H    8.887066   7.871578   6.355520   4.778896   7.230020
    40  H   10.635416   9.490620   8.113125   6.502921   8.127392
    41  H   10.438588   9.185618   7.782251   5.701731   9.321192
    42  H   11.243194   9.459233   8.758776   6.588230   8.867942
    43  H    7.793017   5.751286   5.669715   3.651475   5.890942
    44  H   10.745324   8.798410   8.358223   5.856578   9.968387
    45  H    9.564440   7.147601   7.621022   5.098728   9.447140
    46  O    7.599793   4.346100   6.897468   5.225646   8.315151
    47  H    7.377871   4.460586   6.787228   5.255164   9.012986
    48  H    8.416150   4.999502   7.836875   6.175984   8.649656
    49  Ca   6.740902   3.566604   5.526589   3.663915   6.393546
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769764   0.000000
    33  H    2.498532   3.098970   0.000000
    34  H    2.500453   2.555116   1.756102   0.000000
    35  H    4.737882   4.533366   2.838502   3.930536   0.000000
    36  H    4.305704   3.024067   3.836582   2.743502   4.216667
    37  H    6.383949   5.051917   5.394972   4.902233   4.248097
    38  H    8.264947   7.064925   8.392912   8.745827   6.783608
    39  H    8.968385   8.029965   8.854840   9.520508   6.950945
    40  H    9.771772   8.663616   9.986368  10.432963   8.323551
    41  H   11.030894   9.885757  10.711571  11.208166   8.529780
    42  H   10.472058   9.127230  10.335215  10.564020   8.392899
    43  H    7.588484   6.552834   6.940400   7.508811   4.716526
    44  H   11.577915  10.309421  10.807946  11.123372   8.387496
    45  H   10.939051   9.792324   9.686445  10.018992   7.104100
    46  O    9.428203   8.718364   7.439333   7.873716   4.996129
    47  H   10.135884   9.526922   8.056257   8.611872   5.568015
    48  H    9.639533   8.873802   7.650255   7.890009   5.438326
    49  Ca   7.755605   6.968797   6.104161   6.693476   3.411927
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553281   0.000000
    38  H    7.315728   6.357028   0.000000
    39  H    8.408028   7.355682   1.783713   0.000000
    40  H    9.078735   8.072842   1.767585   1.768770   0.000000
    41  H    9.631409   8.018600   3.093266   2.535937   2.490527
    42  H    8.704381   7.123446   2.534104   3.092846   2.490363
    43  H    6.207691   4.841209   2.657969   2.737987   4.003298
    44  H    9.199256   7.032274   4.759727   4.717164   5.002478
    45  H    8.198357   5.805210   5.972910   5.947420   6.761964
    46  O    6.766856   4.815501   8.180861   8.192130   9.475404
    47  H    7.674386   5.787734   8.814584   8.658424  10.010508
    48  H    6.651217   4.669972   8.715604   8.882799  10.071252
    49  Ca   5.582702   3.806653   5.990389   6.017533   7.361562
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760749   0.000000
    43  H    3.837903   3.779431   0.000000
    44  H    2.857332   2.925723   4.217837   0.000000
    45  H    4.933674   4.962242   4.250066   2.552961   0.000000
    46  O    8.327273   8.313728   5.644618   6.627905   4.221804
    47  H    8.728519   8.878934   6.236885   7.007409   4.561424
    48  H    8.942501   8.776025   6.272136   7.079851   4.635753
    49  Ca   6.603797   6.576638   3.395212   5.582944   3.815941
                   46         47         48         49
    46  O    0.000000
    47  H    0.979217   0.000000
    48  H    0.978844   1.590784   0.000000
    49  Ca   2.390802   3.052800   3.078837   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.269878   -3.211949   -1.934961
      2          6           0        3.851453   -3.615770   -0.494387
      3          6           0        2.497804   -3.086171   -0.111853
      4          6           0        2.106908   -2.039673    0.709114
      5          7           0        1.299445   -3.589343   -0.636724
      6          6           0        0.250434   -2.863612   -0.145057
      7          7           0        0.701696   -1.897294    0.682197
      8          6           0        3.380614    3.715215   -2.343768
      9          6           0        3.666835    3.416989   -0.847134
     10          6           0        2.437186    3.023253   -0.075878
     11          6           0        1.931435    1.785076    0.285456
     12          7           0        1.496103    3.942871    0.406888
     13          6           0        0.480998    3.268515    1.027048
     14          7           0        0.706822    1.939250    0.975209
     15          6           0       -4.023001    0.225364   -3.528503
     16          6           0       -4.986627    0.056784   -2.334833
     17          6           0       -4.272712   -0.044889   -1.013074
     18          6           0       -2.932708    0.041261   -0.669962
     19          7           0       -4.934785   -0.263298    0.203908
     20          6           0       -4.018173   -0.303570    1.217626
     21          7           0       -2.774924   -0.121116    0.726653
     22          1           0        5.266315   -3.608180   -2.157377
     23          1           0        4.304844   -2.121852   -2.046577
     24          1           0        3.579287   -3.611503   -2.688519
     25          1           0        4.587921   -3.232864    0.220530
     26          1           0        3.867432   -4.710125   -0.399490
     27          1           0        2.741172   -1.411687    1.316334
     28          1           0        1.226237   -4.375475   -1.273585
     29          1           0       -0.781207   -3.057642   -0.395155
     30          1           0        2.954534    2.839382   -2.846991
     31          1           0        4.311926    3.982165   -2.854753
     32          1           0        2.682522    4.552844   -2.465614
     33          1           0        4.395879    2.602195   -0.773576
     34          1           0        4.135766    4.293756   -0.380052
     35          1           0        2.361793    0.816909    0.082194
     36          1           0        1.564670    4.950945    0.315916
     37          1           0       -0.366823    3.756246    1.482651
     38          1           0       -3.427992    1.142590   -3.437700
     39          1           0       -3.341717   -0.629875   -3.618133
     40          1           0       -4.593396    0.293614   -4.460162
     41          1           0       -5.601030   -0.842574   -2.486213
     42          1           0       -5.683441    0.907060   -2.306701
     43          1           0       -2.097979    0.217127   -1.330716
     44          1           0       -5.937747   -0.372590    0.312016
     45          1           0       -4.280878   -0.461379    2.252250
     46          8           0       -0.461013   -0.320136    4.044542
     47          1           0       -0.376874   -1.183963    4.497962
     48          1           0       -0.448861    0.389845    4.718273
     49         20           0       -0.532834   -0.042116    1.671046
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809127      0.1333785      0.1080534
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8904212322 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000416   -0.000241    0.000726 Ang=  -0.10 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11943979     A.U. after    8 cycles
            NFock=  8  Conv=0.72D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12412 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000010206    0.000007125   -0.000014413
      3        6           0.000030486   -0.000032649    0.000025976
      4        6          -0.000011616    0.000005378    0.000007124
      5        7          -0.000027433    0.000017186   -0.000011495
      6        6           0.000020585    0.000007696   -0.000006554
      7        7          -0.000023062    0.000015398   -0.000053417
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000009921   -0.000028661    0.000008013
     10        6           0.000027687    0.000078555   -0.000033492
     11        6          -0.000000933   -0.000005333    0.000010980
     12        7          -0.000052442   -0.000034735    0.000021696
     13        6           0.000038360   -0.000024056   -0.000034756
     14        7          -0.000009715   -0.000014803    0.000044406
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000004690   -0.000000391   -0.000003980
     17        6          -0.000015173    0.000002349    0.000016505
     18        6          -0.000003938   -0.000005389    0.000009378
     19        7           0.000007474   -0.000005372   -0.000019097
     20        6           0.000012985   -0.000002803    0.000030378
     21        7           0.000008904    0.000017096   -0.000049046
     22        1           0.000000902   -0.000000895    0.000000115
     23        1           0.000000115   -0.000000349    0.000000307
     24        1          -0.000000449   -0.000001091    0.000001365
     25        1           0.000001251    0.000004070   -0.000001567
     26        1          -0.000004118    0.000001367    0.000000761
     27        1          -0.000001754    0.000000700    0.000002144
     28        1           0.000005746    0.000001873    0.000000101
     29        1          -0.000000167   -0.000004040   -0.000000119
     30        1           0.000001072   -0.000000098    0.000001138
     31        1           0.000000469   -0.000000130   -0.000001146
     32        1           0.000000956    0.000000199   -0.000001679
     33        1           0.000000954   -0.000002556   -0.000003669
     34        1           0.000000846    0.000002692    0.000005384
     35        1          -0.000001702    0.000001126    0.000004976
     36        1           0.000013229   -0.000001540    0.000000727
     37        1          -0.000005717    0.000004441   -0.000004868
     38        1          -0.000002855    0.000000999    0.000000720
     39        1          -0.000001508    0.000000698    0.000000506
     40        1          -0.000001255   -0.000000128   -0.000000789
     41        1          -0.000000996   -0.000001763   -0.000001229
     42        1           0.000000047    0.000000047   -0.000001391
     43        1          -0.000002443    0.000001112   -0.000001450
     44        1           0.000002761    0.000003906    0.000002683
     45        1          -0.000001505   -0.000000736    0.000001132
     46        8           0.000003504   -0.000029486   -0.000046997
     47        1          -0.000002114   -0.000001188    0.000009724
     48        1          -0.000018030   -0.000006292    0.000002115
     49       20           0.000023899    0.000031368    0.000084828
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084828 RMS     0.000017608

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000049969 RMS     0.000010770
 Search for a local minimum.
 Step number  50 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   48   49   50
 DE= -1.21D-06 DEPred=-4.52D-07 R= 2.69D+00
 TightC=F SS=  1.41D+00  RLast= 1.59D-02 DXNew= 3.6199D+00 4.7667D-02
 Trust test= 2.69D+00 RLast= 1.59D-02 DXMaxT set to 2.15D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00018   0.00094   0.00115   0.00228   0.00230
     Eigenvalues ---    0.00231   0.00280   0.00362   0.00424   0.00750
     Eigenvalues ---    0.00796   0.01328   0.01430   0.01508   0.01611
     Eigenvalues ---    0.01720   0.01792   0.01867   0.01890   0.01937
     Eigenvalues ---    0.02013   0.02057   0.02254   0.02317   0.02362
     Eigenvalues ---    0.02909   0.03243   0.03645   0.03786   0.04008
     Eigenvalues ---    0.04034   0.04094   0.04200   0.04472   0.04756
     Eigenvalues ---    0.04869   0.05271   0.05328   0.05334   0.05341
     Eigenvalues ---    0.05354   0.05394   0.05444   0.05546   0.05549
     Eigenvalues ---    0.05571   0.06326   0.08691   0.09365   0.09423
     Eigenvalues ---    0.09485   0.09596   0.10807   0.11204   0.11966
     Eigenvalues ---    0.12883   0.12923   0.12976   0.14567   0.15436
     Eigenvalues ---    0.15774   0.15986   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16006
     Eigenvalues ---    0.16007   0.16013   0.16020   0.16026   0.16031
     Eigenvalues ---    0.16070   0.16131   0.16408   0.18001   0.19841
     Eigenvalues ---    0.20971   0.22059   0.22452   0.22794   0.23311
     Eigenvalues ---    0.23438   0.23791   0.24126   0.24299   0.24777
     Eigenvalues ---    0.25134   0.27399   0.27447   0.28055   0.31927
     Eigenvalues ---    0.32024   0.32440   0.33711   0.33720   0.33778
     Eigenvalues ---    0.33794   0.33874   0.33909   0.34022   0.34026
     Eigenvalues ---    0.34094   0.34100   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34548   0.35724   0.36138   0.36242
     Eigenvalues ---    0.36324   0.36359   0.36410   0.39140   0.39306
     Eigenvalues ---    0.40343   0.42503   0.42692   0.43028   0.45269
     Eigenvalues ---    0.45415   0.45493   0.45579   0.45695   0.46605
     Eigenvalues ---    0.49048   0.49263   0.49784   0.52402   0.52950
     Eigenvalues ---    0.54333   0.54779   0.563761000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-1.05350644D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.64365   -0.56662   -0.61785    0.68835   -0.14753
 Iteration  1 RMS(Cart)=  0.00291466 RMS(Int)=  0.00000418
 Iteration  2 RMS(Cart)=  0.00000489 RMS(Int)=  0.00000055
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000055
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00001   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93572   0.00000   0.00002  -0.00001   0.00001   2.93572
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000  -0.00001   0.00000   0.00000   2.07180
    R4        2.07389   0.00000   0.00000   0.00000   0.00000   2.07389
    R5        2.84036  -0.00001  -0.00001   0.00000  -0.00001   2.84035
    R6        2.07019   0.00000   0.00000   0.00001   0.00000   2.07019
    R7        2.07601   0.00000  -0.00001   0.00000  -0.00001   2.07600
    R8        2.61981   0.00000  -0.00001   0.00000  -0.00001   2.61980
    R9        2.64881  -0.00002  -0.00004  -0.00002  -0.00006   2.64875
   R10        2.66955   0.00000   0.00001   0.00002   0.00003   2.66958
   R11        2.04001   0.00000   0.00001   0.00000   0.00001   2.04001
   R12        2.58337   0.00001   0.00002   0.00001   0.00003   2.58340
   R13        1.91689   0.00000   0.00000   0.00000   0.00000   1.91689
   R14        2.55061   0.00000  -0.00001  -0.00002  -0.00003   2.55058
   R15        2.03922   0.00000  -0.00001   0.00000   0.00000   2.03922
   R16        4.60705  -0.00004  -0.00073   0.00005  -0.00068   4.60637
   R17        2.93412   0.00000  -0.00002   0.00000  -0.00001   2.93410
   R18        2.07170   0.00000   0.00000   0.00000   0.00000   2.07170
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07337   0.00000   0.00001   0.00000   0.00001   2.07337
   R21        2.84207   0.00001  -0.00001   0.00002   0.00001   2.84208
   R22        2.07079   0.00000   0.00000   0.00000   0.00000   2.07079
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61809   0.00001   0.00000   0.00000   0.00001   2.61810
   R25        2.64858  -0.00003  -0.00009  -0.00003  -0.00012   2.64846
   R26        2.67194   0.00000  -0.00001   0.00002   0.00001   2.67196
   R27        2.03869   0.00000   0.00000  -0.00001   0.00000   2.03869
   R28        2.58402   0.00003   0.00006   0.00001   0.00007   2.58409
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54982  -0.00001   0.00001  -0.00003  -0.00002   2.54980
   R31        2.03903   0.00000  -0.00001   0.00001   0.00000   2.03903
   R32        4.60828  -0.00001  -0.00053   0.00014  -0.00039   4.60789
   R33        2.91646   0.00000   0.00001  -0.00001   0.00000   2.91646
   R34        2.07318   0.00000   0.00000   0.00000   0.00000   2.07318
   R35        2.07321   0.00000   0.00000   0.00000   0.00001   2.07321
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84532  -0.00001   0.00000  -0.00002  -0.00002   2.84529
   R38        2.07805   0.00000   0.00000   0.00000   0.00000   2.07806
   R39        2.07811   0.00000  -0.00001   0.00000   0.00000   2.07810
   R40        2.61900   0.00000  -0.00006   0.00002  -0.00003   2.61897
   R41        2.65040   0.00001   0.00012  -0.00005   0.00008   2.65047
   R42        2.67367   0.00001   0.00010  -0.00004   0.00006   2.67374
   R43        2.03906   0.00000   0.00001   0.00000   0.00001   2.03907
   R44        2.58376  -0.00001  -0.00009   0.00003  -0.00006   2.58370
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54939   0.00000   0.00000   0.00000   0.00000   2.54939
   R47        2.03912   0.00000   0.00001  -0.00001   0.00000   2.03912
   R48        4.59988   0.00001   0.00007   0.00002   0.00009   4.59997
   R49        1.85045   0.00000  -0.00001   0.00001   0.00000   1.85045
   R50        1.84975   0.00000   0.00001  -0.00002  -0.00002   1.84973
   R51        4.51796   0.00004   0.00092  -0.00007   0.00084   4.51880
    A1        1.91701   0.00000   0.00000   0.00000  -0.00001   1.91701
    A2        1.94062   0.00000   0.00000   0.00001   0.00001   1.94063
    A3        1.95260   0.00000   0.00000   0.00001   0.00001   1.95261
    A4        1.88604   0.00000   0.00002   0.00000   0.00001   1.88605
    A5        1.87693   0.00000  -0.00002  -0.00001  -0.00003   1.87689
    A6        1.88826   0.00000   0.00001   0.00000   0.00001   1.88827
    A7        1.96815  -0.00001  -0.00003  -0.00001  -0.00004   1.96811
    A8        1.91052   0.00001  -0.00002   0.00000  -0.00001   1.91051
    A9        1.91254   0.00000   0.00001   0.00000   0.00001   1.91254
   A10        1.89252   0.00000  -0.00007  -0.00002  -0.00008   1.89244
   A11        1.91996   0.00001   0.00008   0.00003   0.00011   1.92006
   A12        1.85671   0.00000   0.00002   0.00000   0.00002   1.85673
   A13        2.30584  -0.00003  -0.00021  -0.00004  -0.00025   2.30560
   A14        2.15097   0.00003   0.00020   0.00005   0.00024   2.15122
   A15        1.82519   0.00000   0.00002  -0.00002   0.00000   1.82519
   A16        1.92333   0.00000   0.00000   0.00000   0.00000   1.92333
   A17        2.22251   0.00000  -0.00001  -0.00001  -0.00002   2.22250
   A18        2.13711   0.00000   0.00001   0.00001   0.00002   2.13714
   A19        1.90794   0.00001  -0.00001   0.00003   0.00002   1.90796
   A20        2.18340   0.00000   0.00004   0.00000   0.00004   2.18345
   A21        2.19179  -0.00001  -0.00003  -0.00003  -0.00006   2.19173
   A22        1.92192  -0.00001   0.00000  -0.00002  -0.00002   1.92190
   A23        2.15890   0.00000   0.00001   0.00000   0.00001   2.15891
   A24        2.20236   0.00001  -0.00001   0.00002   0.00001   2.20237
   A25        1.84636   0.00000  -0.00001   0.00000   0.00000   1.84636
   A26        2.18057   0.00001  -0.00048  -0.00011  -0.00058   2.17998
   A27        2.24477  -0.00001   0.00055   0.00008   0.00063   2.24540
   A28        1.93976   0.00000   0.00003   0.00000   0.00003   1.93979
   A29        1.91745   0.00000   0.00001  -0.00001   0.00000   1.91745
   A30        1.95085   0.00000   0.00000  -0.00001  -0.00001   1.95085
   A31        1.88707   0.00000   0.00000   0.00001   0.00001   1.88708
   A32        1.88773   0.00000   0.00000  -0.00001  -0.00001   1.88772
   A33        1.87876   0.00000  -0.00004   0.00002  -0.00002   1.87874
   A34        1.97564   0.00001   0.00008   0.00001   0.00009   1.97573
   A35        1.90727   0.00000   0.00001  -0.00001   0.00000   1.90727
   A36        1.91265  -0.00001  -0.00002  -0.00001  -0.00003   1.91261
   A37        1.89111  -0.00001  -0.00013  -0.00001  -0.00014   1.89098
   A38        1.91762   0.00000   0.00005   0.00001   0.00006   1.91769
   A39        1.85554   0.00000   0.00001   0.00001   0.00001   1.85555
   A40        2.29988  -0.00005  -0.00038  -0.00001  -0.00039   2.29949
   A41        2.15777   0.00005   0.00036   0.00003   0.00040   2.15816
   A42        1.82497   0.00000   0.00003  -0.00003   0.00000   1.82498
   A43        1.92405   0.00000   0.00000   0.00000   0.00000   1.92405
   A44        2.22342   0.00000  -0.00001  -0.00004  -0.00005   2.22338
   A45        2.13562   0.00000   0.00001   0.00004   0.00005   2.13567
   A46        1.90826   0.00001  -0.00001   0.00004   0.00003   1.90829
   A47        2.18427   0.00000   0.00007   0.00000   0.00008   2.18435
   A48        2.19062  -0.00001  -0.00006  -0.00005  -0.00011   2.19051
   A49        1.92215  -0.00001  -0.00001  -0.00003  -0.00004   1.92211
   A50        2.15542   0.00000  -0.00003   0.00000  -0.00003   2.15539
   A51        2.20561   0.00001   0.00004   0.00003   0.00007   2.20568
   A52        1.84535   0.00000  -0.00001   0.00001   0.00000   1.84535
   A53        2.08390   0.00003  -0.00033  -0.00001  -0.00033   2.08357
   A54        2.35236  -0.00004   0.00035   0.00001   0.00036   2.35272
   A55        1.94545   0.00000  -0.00003   0.00002  -0.00002   1.94543
   A56        1.94526   0.00000   0.00001   0.00001   0.00002   1.94528
   A57        1.91747   0.00000   0.00000   0.00000   0.00000   1.91747
   A58        1.89834   0.00000   0.00000  -0.00002  -0.00001   1.89833
   A59        1.87649   0.00000   0.00002   0.00001   0.00003   1.87652
   A60        1.87831   0.00000   0.00000  -0.00001  -0.00001   1.87829
   A61        1.97174   0.00000   0.00002  -0.00004  -0.00002   1.97173
   A62        1.90892   0.00000  -0.00001   0.00000  -0.00001   1.90891
   A63        1.90813   0.00000  -0.00003   0.00005   0.00002   1.90814
   A64        1.90767   0.00000  -0.00002  -0.00001  -0.00003   1.90763
   A65        1.90731   0.00000   0.00001   0.00001   0.00002   1.90733
   A66        1.85652   0.00000   0.00003   0.00000   0.00003   1.85655
   A67        2.30713   0.00001   0.00017  -0.00006   0.00011   2.30724
   A68        2.15125  -0.00002  -0.00015   0.00003  -0.00012   2.15113
   A69        1.82480   0.00000  -0.00002   0.00003   0.00001   1.82481
   A70        1.92311   0.00000   0.00001  -0.00001   0.00000   1.92311
   A71        2.22244   0.00000   0.00005  -0.00002   0.00003   2.22248
   A72        2.13756   0.00000  -0.00006   0.00002  -0.00004   2.13752
   A73        1.90864  -0.00001   0.00001  -0.00004  -0.00003   1.90861
   A74        2.18442   0.00000  -0.00010   0.00004  -0.00006   2.18436
   A75        2.19013   0.00001   0.00009   0.00000   0.00009   2.19022
   A76        1.92197   0.00001   0.00003   0.00003   0.00006   1.92202
   A77        2.15554   0.00000   0.00008  -0.00004   0.00003   2.15557
   A78        2.20568  -0.00001  -0.00011   0.00001  -0.00009   2.20559
   A79        1.84626   0.00000  -0.00002  -0.00001  -0.00004   1.84622
   A80        2.07370  -0.00003  -0.00020  -0.00015  -0.00035   2.07335
   A81        2.36319   0.00003   0.00022   0.00016   0.00038   2.36356
   A82        1.89661   0.00000   0.00011  -0.00001   0.00010   1.89671
   A83        2.17106  -0.00002  -0.00085  -0.00059  -0.00143   2.16962
   A84        2.21347   0.00001   0.00070   0.00062   0.00132   2.21479
   A85        1.81845  -0.00001   0.00030  -0.00020   0.00011   1.81855
   A86        1.85914   0.00003  -0.00040   0.00023  -0.00017   1.85896
   A87        1.87441  -0.00005  -0.00173  -0.00096  -0.00270   1.87171
   A88        1.96481   0.00000   0.00050   0.00021   0.00071   1.96552
   A89        1.94174   0.00002   0.00061   0.00070   0.00131   1.94304
   A90        1.99223   0.00000   0.00050  -0.00008   0.00041   1.99264
    D1        3.12625   0.00000  -0.00019   0.00001  -0.00018   3.12608
    D2        1.01791   0.00000  -0.00008   0.00004  -0.00004   1.01787
    D3       -1.01205   0.00000  -0.00009   0.00004  -0.00006  -1.01211
    D4        1.03952   0.00000  -0.00021   0.00001  -0.00019   1.03932
    D5       -1.06883   0.00000  -0.00009   0.00004  -0.00005  -1.06888
    D6       -3.09879   0.00000  -0.00011   0.00004  -0.00008  -3.09887
    D7       -1.07395   0.00000  -0.00022   0.00000  -0.00022  -1.07417
    D8        3.10089   0.00000  -0.00010   0.00003  -0.00008   3.10081
    D9        1.07093   0.00000  -0.00012   0.00002  -0.00010   1.07083
   D10       -1.82097   0.00000  -0.00027  -0.00029  -0.00056  -1.82152
   D11        1.26009   0.00000  -0.00032  -0.00038  -0.00070   1.25939
   D12        0.29763   0.00000  -0.00035  -0.00031  -0.00066   0.29697
   D13       -2.90451  -0.00001  -0.00040  -0.00040  -0.00080  -2.90531
   D14        2.32149   0.00000  -0.00032  -0.00030  -0.00062   2.32087
   D15       -0.88064   0.00000  -0.00038  -0.00039  -0.00076  -0.88141
   D16        3.08248   0.00000  -0.00014   0.00000  -0.00014   3.08234
   D17       -0.08198   0.00000   0.00001  -0.00003  -0.00002  -0.08200
   D18       -0.00680   0.00000  -0.00010   0.00007  -0.00002  -0.00683
   D19        3.11192   0.00000   0.00005   0.00005   0.00010   3.11202
   D20       -3.09243   0.00000   0.00011   0.00005   0.00016  -3.09227
   D21        0.05967   0.00000  -0.00013   0.00006  -0.00007   0.05960
   D22        0.00277   0.00000   0.00006  -0.00002   0.00004   0.00281
   D23       -3.12831   0.00000  -0.00018  -0.00001  -0.00019  -3.12850
   D24        0.00835   0.00000   0.00010  -0.00010   0.00000   0.00835
   D25       -2.98262   0.00001  -0.00036   0.00005  -0.00031  -2.98293
   D26       -3.11170   0.00000  -0.00003  -0.00008  -0.00011  -3.11181
   D27        0.18052   0.00000  -0.00049   0.00007  -0.00043   0.18010
   D28        0.00242   0.00000   0.00001  -0.00004  -0.00004   0.00238
   D29       -3.13581   0.00000  -0.00016   0.00000  -0.00016  -3.13598
   D30        3.13344   0.00000   0.00025  -0.00005   0.00019   3.13363
   D31       -0.00479   0.00000   0.00008  -0.00002   0.00007  -0.00473
   D32       -0.00647   0.00000  -0.00006   0.00009   0.00002  -0.00645
   D33        2.97703   0.00000   0.00030  -0.00009   0.00021   2.97723
   D34        3.13166   0.00000   0.00011   0.00005   0.00015   3.13181
   D35       -0.16803   0.00000   0.00047  -0.00013   0.00034  -0.16769
   D36        0.79120  -0.00001  -0.00052  -0.00060  -0.00112   0.79008
   D37        2.87182   0.00000   0.00001  -0.00035  -0.00034   2.87148
   D38       -1.27006  -0.00001  -0.00058  -0.00086  -0.00144  -1.27150
   D39       -2.16452  -0.00001  -0.00101  -0.00040  -0.00142  -2.16594
   D40       -0.08389   0.00000  -0.00048  -0.00016  -0.00064  -0.08453
   D41        2.05741  -0.00001  -0.00107  -0.00067  -0.00174   2.05567
   D42       -1.04055   0.00000   0.00009   0.00004   0.00012  -1.04043
   D43        1.06868   0.00000  -0.00002   0.00003   0.00001   1.06869
   D44        3.09545   0.00000  -0.00003   0.00003   0.00000   3.09545
   D45       -3.12831   0.00000   0.00006   0.00003   0.00009  -3.12822
   D46       -1.01908   0.00000  -0.00005   0.00003  -0.00002  -1.01910
   D47        1.00769   0.00000  -0.00005   0.00002  -0.00003   1.00766
   D48        1.07042   0.00000   0.00011   0.00002   0.00013   1.07055
   D49       -3.10353   0.00000   0.00000   0.00002   0.00001  -3.10352
   D50       -1.07677   0.00000   0.00000   0.00001   0.00001  -1.07676
   D51        1.70742   0.00000   0.00045  -0.00008   0.00037   1.70779
   D52       -1.39223   0.00000   0.00014   0.00002   0.00016  -1.39207
   D53       -0.41093   0.00000   0.00048  -0.00007   0.00041  -0.41053
   D54        2.77259   0.00000   0.00018   0.00003   0.00020   2.77280
   D55       -2.43133   0.00000   0.00051  -0.00008   0.00043  -2.43090
   D56        0.75220   0.00000   0.00021   0.00002   0.00023   0.75243
   D57       -3.10567  -0.00001  -0.00019  -0.00004  -0.00023  -3.10589
   D58        0.02119   0.00000  -0.00025   0.00003  -0.00021   0.02098
   D59       -0.00015  -0.00001   0.00008  -0.00012  -0.00004  -0.00019
   D60        3.12671   0.00000   0.00002  -0.00005  -0.00003   3.12668
   D61        3.11024   0.00000   0.00015  -0.00001   0.00014   3.11038
   D62       -0.04008   0.00000   0.00074  -0.00016   0.00059  -0.03949
   D63        0.00095   0.00000  -0.00008   0.00007  -0.00001   0.00095
   D64        3.13382   0.00000   0.00052  -0.00008   0.00044   3.13426
   D65       -0.00071   0.00001  -0.00006   0.00013   0.00007  -0.00063
   D66        3.08933   0.00001   0.00006   0.00049   0.00055   3.08988
   D67       -3.12844   0.00000   0.00000   0.00007   0.00006  -3.12838
   D68       -0.03841   0.00000   0.00012   0.00042   0.00054  -0.03787
   D69       -0.00146   0.00000   0.00004   0.00001   0.00005  -0.00141
   D70        3.14126  -0.00001  -0.00018  -0.00006  -0.00024   3.14102
   D71       -3.13429   0.00000  -0.00056   0.00016  -0.00040  -3.13469
   D72        0.00843  -0.00001  -0.00078   0.00009  -0.00069   0.00774
   D73        0.00131   0.00000   0.00001  -0.00009  -0.00008   0.00124
   D74       -3.07699  -0.00001  -0.00010  -0.00052  -0.00062  -3.07761
   D75       -3.14145   0.00000   0.00024  -0.00001   0.00023  -3.14122
   D76        0.06344  -0.00001   0.00013  -0.00045  -0.00032   0.06312
   D77       -0.10771   0.00003   0.00070   0.00077   0.00147  -0.10625
   D78       -2.11501  -0.00001   0.00076   0.00052   0.00128  -2.11374
   D79        1.90671  -0.00002  -0.00088  -0.00014  -0.00102   1.90569
   D80        2.96394   0.00004   0.00083   0.00125   0.00208   2.96603
   D81        0.95664   0.00000   0.00089   0.00100   0.00189   0.95854
   D82       -1.30481  -0.00001  -0.00074   0.00034  -0.00041  -1.30522
   D83       -1.06360   0.00000  -0.00004   0.00015   0.00011  -1.06349
   D84        3.09064   0.00000  -0.00002   0.00019   0.00017   3.09081
   D85        1.06431   0.00000  -0.00003   0.00017   0.00014   1.06445
   D86        1.06106   0.00000  -0.00005   0.00014   0.00009   1.06115
   D87       -1.06789   0.00000  -0.00003   0.00019   0.00016  -1.06773
   D88       -3.09422   0.00000  -0.00004   0.00016   0.00012  -3.09410
   D89        3.14139   0.00000  -0.00004   0.00013   0.00009   3.14148
   D90        1.01245   0.00000  -0.00003   0.00018   0.00015   1.01260
   D91       -1.01388   0.00000  -0.00004   0.00015   0.00011  -1.01377
   D92        0.05560   0.00000  -0.00103   0.00004  -0.00099   0.05462
   D93       -3.08919   0.00000  -0.00093   0.00016  -0.00077  -3.08996
   D94        2.18525   0.00000  -0.00104   0.00000  -0.00104   2.18421
   D95       -0.95954   0.00000  -0.00094   0.00012  -0.00082  -0.96036
   D96       -2.07277   0.00000  -0.00101   0.00000  -0.00101  -2.07378
   D97        1.06563   0.00000  -0.00091   0.00012  -0.00079   1.06483
   D98        3.13922   0.00001   0.00023  -0.00007   0.00016   3.13937
   D99        0.01024   0.00000   0.00018   0.00010   0.00028   0.01051
   D100       0.00039   0.00000   0.00015  -0.00018  -0.00003   0.00035
   D101      -3.12859   0.00000   0.00009   0.00000   0.00009  -3.12851
   D102      -3.13945  -0.00001  -0.00018  -0.00001  -0.00018  -3.13964
   D103       0.00070   0.00000  -0.00024  -0.00007  -0.00031   0.00039
   D104      -0.00031  -0.00001  -0.00010   0.00008  -0.00002  -0.00032
   D105       3.13984   0.00000  -0.00016   0.00002  -0.00014   3.13970
   D106      -0.00032   0.00000  -0.00014   0.00021   0.00007  -0.00026
   D107       3.13324  -0.00001  -0.00066  -0.00025  -0.00091   3.13233
   D108       3.12938   0.00000  -0.00008   0.00004  -0.00004   3.12934
   D109      -0.02024   0.00000  -0.00060  -0.00042  -0.00102  -0.02126
   D110       0.00012   0.00000   0.00002   0.00004   0.00006   0.00018
   D111      -3.14040   0.00001  -0.00005  -0.00001  -0.00007  -3.14046
   D112      -3.14003   0.00000   0.00008   0.00011   0.00018  -3.13984
   D113       0.00264   0.00000   0.00001   0.00005   0.00006   0.00270
   D114       0.00012   0.00000   0.00007  -0.00015  -0.00008   0.00005
   D115      -3.13145   0.00001   0.00072   0.00043   0.00115  -3.13030
   D116       3.14060   0.00000   0.00015  -0.00009   0.00005   3.14065
   D117       0.00902   0.00001   0.00080   0.00048   0.00128   0.01030
   D118      -1.08309  -0.00001  -0.00074  -0.00026  -0.00100  -1.08409
   D119       0.89946   0.00000  -0.00035  -0.00026  -0.00061   0.89885
   D120       3.13466   0.00003   0.00140   0.00083   0.00222   3.13689
   D121       2.04750  -0.00001  -0.00145  -0.00089  -0.00234   2.04516
   D122      -2.25314   0.00000  -0.00107  -0.00089  -0.00196  -2.25509
   D123      -0.01793   0.00002   0.00068   0.00020   0.00088  -0.01705
   D124      -0.48710  -0.00001   0.00414   0.00261   0.00676  -0.48035
   D125      -2.46667   0.00001   0.00444   0.00303   0.00747  -2.45919
   D126       1.56960   0.00000   0.00277   0.00220   0.00497   1.57457
   D127       2.57778  -0.00002   0.00350   0.00296   0.00645   2.58423
   D128       0.59822   0.00000   0.00379   0.00337   0.00717   0.60538
   D129      -1.64870  -0.00001   0.00212   0.00254   0.00466  -1.64404
         Item               Value     Threshold  Converged?
 Maximum Force            0.000050     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.017394     0.001800     NO 
 RMS     Displacement     0.002915     0.001200     NO 
 Predicted change in Energy=-2.385751D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.339154   -3.175063    1.615132
      3          6           0       -2.085545   -2.772676    0.890078
      4          6           0       -1.840478   -1.814062   -0.080968
      5          7           0       -0.827491   -3.326418    1.164529
      6          6           0        0.115683   -2.713397    0.387661
      7          7           0       -0.462481   -1.773388   -0.389404
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.691428    3.830102    1.340125
     10          6           0       -1.700321    3.298644    0.341541
     11          6           0       -1.360788    2.005834   -0.022875
     12          7           0       -0.851435    4.113769   -0.419498
     13          6           0       -0.048259    3.328113   -1.198952
     14          7           0       -0.326404    2.024973   -0.986672
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.872526   -0.041141    1.071038
     17          6           0        4.864220   -0.178677   -0.038658
     18          6           0        3.488151   -0.017190   -0.071331
     19          7           0        5.209492   -0.527160   -1.352640
     20          6           0        4.080156   -0.568068   -2.122227
     21          7           0        2.998743   -0.261469   -1.376203
     22          1           0       -4.321319   -2.954353    3.552672
     23          1           0       -3.330337   -1.553426    3.104062
     24          1           0       -2.559731   -3.047354    3.680209
     25          1           0       -4.200063   -2.786505    1.060180
     26          1           0       -3.438689   -4.269118    1.615196
     27          1           0       -2.563492   -1.182756   -0.575018
     28          1           0       -0.650774   -4.071935    1.829307
     29          1           0        1.164749   -2.965354    0.408967
     30          1           0       -1.560487    3.340930    3.162808
     31          1           0       -2.815571    4.574761    3.388575
     32          1           0       -1.295491    5.000927    2.588727
     33          1           0       -3.459405    3.065817    1.504101
     34          1           0       -3.209942    4.704062    0.922852
     35          1           0       -1.782445    1.086939    0.353564
     36          1           0       -0.842315    5.128005   -0.398707
     37          1           0        0.693274    3.722062   -1.876587
     38          1           0        4.679903    1.230327    2.407298
     39          1           0        4.537793   -0.514386    2.749931
     40          1           0        6.002282    0.368180    3.202552
     41          1           0        6.453069   -0.971558    1.151982
     42          1           0        6.590577    0.750820    0.813148
     43          1           0        2.842625    0.264175    0.746248
     44          1           0        6.151502   -0.717160   -1.678341
     45          1           0        4.083857   -0.814362   -3.172793
     46          8           0       -0.038178   -0.518783   -4.044687
     47          1           0       -0.278258   -1.403287   -4.389479
     48          1           0       -0.165680    0.140425   -4.756942
     49         20           0        0.605499   -0.082778   -1.783350
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553518   0.000000
     3  C    2.545508   1.503048   0.000000
     4  C    3.611670   2.641042   1.386336   0.000000
     5  N    3.263438   2.556247   1.401660   2.205589   0.000000
     6  C    4.413591   3.695364   2.258614   2.203402   1.367076
     7  N    4.616223   3.775991   2.295646   1.412680   2.227071
     8  C    6.995964   7.574077   7.212184   6.637021   7.785779
     9  C    6.742377   7.040420   6.645774   5.882194   7.397356
    10  C    6.758367   6.798285   6.108208   5.132048   6.732799
    11  C    5.946031   5.782619   4.918629   3.850336   5.488829
    12  N    8.022162   7.965898   7.117664   6.019302   7.606977
    13  C    8.069536   7.812832   6.762706   5.559128   7.104648
    14  N    6.905918   6.548772   5.443730   4.225034   5.789312
    15  C    9.117364   9.272476   8.072872   7.788375   7.160301
    16  C    9.823564   9.745386   8.415754   7.997550   7.462708
    17  C    9.156122   8.888683   7.476002   6.901395   6.614492
    18  C    8.003472   7.708982   6.291510   5.623445   5.577016
    19  N    9.897544   9.428595   7.955482   7.278417   7.114573
    20  C    9.330760   8.706918   7.207645   6.385386   6.518916
    21  N    8.139943   7.589865   6.106731   5.244639   5.521712
    22  H    1.095149   2.183443   3.481537   4.545126   4.248352
    23  H    1.096352   2.201521   2.817410   3.525907   3.628984
    24  H    1.097457   2.210963   2.843437   4.023032   3.067113
    25  H    2.178923   1.095496   2.121394   2.795622   3.417109
    26  H    2.182706   1.098574   2.143860   3.385047   2.812497
    27  H    4.018655   3.060669   2.214224   1.079529   3.261136
    28  H    3.324577   2.842118   2.151462   3.187873   1.014374
    29  H    5.282598   4.667328   3.291352   3.255288   2.161079
    30  H    6.261138   6.929438   6.543482   6.097083   6.998852
    31  H    7.251946   7.967371   7.794886   7.335230   8.445559
    32  H    7.944020   8.483587   7.996154   7.339506   8.461208
    33  H    5.926617   6.243026   6.029305   5.380204   6.921196
    34  H    7.662892   7.910535   7.560883   6.735654   8.379922
    35  H    4.891512   4.709518   3.908497   2.933939   4.587736
    36  H    8.888271   8.901162   8.101070   7.020654   8.597743
    37  H    9.040533   8.719111   7.586691   6.347663   7.825739
    38  H    8.973229   9.183695   8.006077   7.614141   7.255329
    39  H    8.210778   8.391261   7.240685   7.098274   6.261573
    40  H    9.860019  10.116170   8.979168   8.777960   8.028038
    41  H   10.162867  10.047764   8.730437   8.426915   7.651933
    42  H   10.778152  10.707721   9.364616   8.857808   8.472017
    43  H    7.258214   7.127251   5.790510   5.189876   5.151415
    44  H   10.828685  10.342185   8.869660   8.223536   7.974741
    45  H    9.908579   9.143206   7.642214   6.756962   7.017416
    46  O    8.150572   7.070064   5.798591   4.542808   5.970072
    47  H    8.180923   6.968760   5.745888   4.601363   5.903142
    48  H    8.915564   7.852816   6.637837   5.337575   6.893534
    49  Ca   6.790458   6.055756   4.650213   3.446484   4.611361
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349711   0.000000
     8  C    7.611466   6.916506   0.000000
     9  C    7.183622   6.273641   1.552660   0.000000
    10  C    6.280496   5.271815   2.551974   1.503965   0.000000
    11  C    4.961818   3.901771   3.569103   2.637484   1.385438
    12  N    6.942407   5.900068   3.342334   2.561701   1.401505
    13  C    6.248524   5.181916   4.469085   3.699358   2.259047
    14  N    4.953421   3.847439   4.617440   3.777011   2.296527
    15  C    6.266771   6.675309   8.270198   8.746465   7.840989
    16  C    6.383510   6.727992   9.133305   9.402140   8.308691
    17  C    5.399552   5.571343   8.631419   8.663669   7.438381
    18  C    4.342090   4.335077   7.494422   7.414921   6.171342
    19  N    5.809920   5.886610   9.565399   9.416010   8.077904
    20  C    5.159363   5.009093   9.143556   8.785563   7.378043
    21  N    4.175548   3.903811   7.877179   7.516477   6.140541
    22  H    5.455487   5.641390   7.563638   7.319887   7.502064
    23  H    4.538658   4.525184   5.917038   5.701057   5.816447
    24  H    4.255613   4.752179   7.339613   7.265861   7.221979
    25  H    4.368442   4.134879   7.500690   6.792189   6.617718
    26  H    4.069480   4.370916   8.659487   8.138269   7.868617
    27  H    3.232273   2.190330   6.329510   5.367763   4.654899
    28  H    2.124012   3.200227   8.442175   8.175925   7.592129
    29  H    1.079109   2.169345   8.186806   7.868632   6.888457
    30  H    6.867740   6.322980   1.096294   2.200112   2.825047
    31  H    8.409219   7.753009   1.095314   2.183135   3.486642
    32  H    8.145360   7.446778   1.097182   2.208728   2.848070
    33  H    6.886727   5.998736   2.176019   1.095814   2.121352
    34  H    8.146466   7.157369   2.181973   1.098536   2.142914
    35  H    4.248129   3.236631   3.914328   3.053603   2.213261
    36  H    7.938747   6.911843   3.449697   2.850843   2.151906
    37  H    6.846573   5.809256   5.356410   4.670665   3.290694
    38  H    6.361132   6.579359   7.361569   7.888867   7.018016
    39  H    5.474580   6.036824   8.102686   8.551243   7.697636
    40  H    7.216078   7.699456   8.931629   9.541181   8.723709
    41  H    6.616695   7.130472  10.072959  10.330206   9.239545
    42  H    7.355684   7.587053   9.492517   9.793636   8.686358
    43  H    4.053484   4.045379   6.578397   6.610164   5.478152
    44  H    6.684642   6.820685  10.518352  10.391638   9.047526
    45  H    5.659468   5.416287   9.864110   9.372404   7.919853
    46  O    4.948304   3.887822   8.478051   7.412741   6.047682
    47  H    4.969169   4.021381   9.213366   8.126506   6.820041
    48  H    5.889856   4.777672   8.700564   7.560908   6.190637
    49  Ca   3.445775   2.437586   6.749152   5.994702   4.611505
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204573   0.000000
    13  C    2.203250   1.367442   0.000000
    14  N    1.413939   2.227199   1.349296   0.000000
    15  C    7.239936   7.732663   7.094117   6.752259   0.000000
    16  C    7.596551   8.043421   7.180558   6.850528   1.543322
    17  C    6.597201   7.158131   6.146243   5.718162   2.542175
    18  C    5.254254   6.001504   4.996876   4.422568   3.065003
    19  N    7.166095   7.690501   6.521556   6.106837   3.873110
    20  C    6.374647   7.009955   5.751214   5.237472   4.775506
    21  N    5.096829   5.906086   4.711765   4.054152   4.448016
    22  H    6.793581   8.819103   8.961381   7.833178  10.142399
    23  H    5.130808   7.118815   7.288168   6.209884   8.776519
    24  H    6.378479   8.426598   8.411913   7.245414   8.558269
    25  H    5.674592   7.811308   7.728499   6.507315  10.007666
    26  H    6.809990   9.005923   8.782503   7.488098   9.820888
    27  H    3.452312   5.568527   5.202271   3.932371   8.478583
    28  H    6.393275   8.491356   8.018359   6.723633   7.337983
    29  H    5.592632   7.407114   6.607913   5.392097   5.579833
    30  H    3.459904   3.732687   4.616486   4.524698   7.480972
    31  H    4.511515   4.309497   5.500686   5.642708   9.166949
    32  H    3.974331   3.167594   4.324396   4.751727   8.053067
    33  H    2.803465   3.405869   4.360185   4.135578   9.169332
    34  H    3.405027   2.777212   4.048645   4.374768   9.645663
    35  H    1.078827   3.259770   3.231186   2.190022   7.356111
    36  H    3.187164   1.014490   2.123801   3.200105   8.268693
    37  H    3.255896   2.159321   1.079007   2.170669   7.141110
    38  H    6.557218   6.848410   6.305653   6.100296   1.097079
    39  H    6.988077   7.778745   7.168705   6.638596   1.097097
    40  H    8.203664   8.609421   8.046334   7.768322   1.094529
    41  H    8.444022   9.038023   8.141333   7.714550   2.171867
    42  H    8.093096   8.259079   7.400346   7.259989   2.171317
    43  H    4.614500   5.461173   4.639906   4.018229   2.921796
    44  H    8.160256   8.600214   7.418293   7.068307   4.332730
    45  H    6.893450   7.498281   6.174992   5.682548   5.827110
    46  O    4.929296   5.938343   4.785072   3.988135   8.387338
    47  H    5.644573   6.821084   5.711262   4.830567   8.928332
    48  H    5.226798   5.922089   4.778538   4.218090   8.990361
    49  Ca   3.365688   4.646908   3.521803   2.438392   6.267699
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505663   0.000000
    18  C    2.644017   1.385897   0.000000
    19  N    2.559305   1.402570   2.205638   0.000000
    20  C    3.699620   2.260010   2.204566   1.367238   0.000000
    21  N    3.781027   2.296930   1.414880   2.226783   1.349077
    22  H   10.888517  10.245788   9.096601  10.990438  10.415547
    23  H    9.545307   8.883546   7.676908   9.687316   9.121427
    24  H    9.324594   8.784892   7.735168   9.593840   9.159870
    25  H   10.440028   9.495759   8.249730   9.973267   9.143916
    26  H   10.240636   9.402406   8.300866   9.879339   9.176008
    27  H    8.670593   7.514437   6.183415   7.839246   6.849069
    28  H    7.705564   7.004421   6.097875   7.552015   7.090374
    29  H    5.581445   4.653174   3.784251   5.040635   4.544615
    30  H    8.429922   7.994615   6.872071   9.010216   8.661911
    31  H   10.107451   9.660242   8.531932  10.625928  10.216099
    32  H    8.894172   8.466019   7.425673   9.402601   9.061146
    33  H    9.845084   9.065847   7.762439   9.809191   9.121423
    34  H   10.248422   9.484605   8.254882  10.170075   9.498073
    35  H    7.770837   6.777446   5.401742   7.375882   6.575612
    36  H    8.600542   7.800964   6.732989   8.337580   7.723114
    37  H    7.048039   5.999212   5.005227   6.223073   5.471428
    38  H    2.196491   2.828774   3.019962   4.184060   4.910247
    39  H    2.196396   2.827628   3.050978   4.157214   4.893898
    40  H    2.174335   3.478459   4.145802   4.709557   5.737979
    41  H    1.099662   2.137925   3.346348   2.831449   4.063738
    42  H    1.099685   2.137720   3.316201   2.869018   4.081434
    43  H    3.062516   2.213378   1.079030   3.260920   3.232996
    44  H    2.844981   2.153050   3.188398   1.014675   2.123615
    45  H    4.669829   3.291787   3.257210   2.159281   1.079056
    46  O    7.831680   6.340146   5.336118   5.897901   4.545212
    47  H    8.336956   6.846488   5.895211   6.332882   4.983352
    48  H    8.393941   6.903907   5.943928   6.397454   5.046861
    49  Ca   5.990897   4.603244   3.353356   4.645400   3.524711
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.226524   0.000000
    23  H    7.861245   1.773667   0.000000
    24  H    8.014056   1.768646   1.776964   0.000000
    25  H    8.008406   2.501078   2.540543   3.102142   0.000000
    26  H    8.151702   2.502291   3.098943   2.555300   1.756665
    27  H    5.694657   4.823520   3.776384   4.645826   2.815004
    28  H    6.173647   4.206171   3.892036   2.849513   3.852445
    29  H    3.723085   6.322970   5.427971   4.957772   5.407150
    30  H    7.373362   6.885113   5.204857   6.486629   6.995274
    31  H    8.938594   7.679959   6.156347   7.631981   7.843881
    32  H    7.864726   8.565705   6.882275   8.219760   8.450863
    33  H    7.815028   6.417320   4.890188   6.551009   5.915684
    34  H    8.275864   8.173276   6.627845   8.252893   7.556970
    35  H    5.260233   5.745626   4.114941   5.363126   4.620363
    36  H    6.689966   9.645796   7.943624   9.296427   8.720223
    37  H    4.629696   9.959795   8.296209   9.342645   8.656257
    38  H    4.400754   9.992269   8.508743   8.504772   9.838875
    39  H    4.411080   9.223974   7.944337   7.593167   9.185200
    40  H    5.512051  10.850740   9.528906   9.230498  10.891723
    41  H    4.339161  11.215268   9.993208   9.588087  10.807019
    42  H    4.326576  11.844948  10.439462  10.313792  11.358327
    43  H    2.192139   8.340086   6.853351   6.982822   7.681449
    44  H    3.199818  11.918411  10.652511  10.489492  10.905805
    45  H    2.170460  10.975356   9.742453   9.802405   9.509508
    46  O    4.050914   9.055229   7.938098   8.510342   6.965882
    47  H    4.595902   9.045989   8.092643   8.545639   6.855117
    48  H    4.648062   9.792685   8.641734   9.331609   7.660422
    49  Ca   2.434197   7.809777   6.445185   6.975519   6.203968
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884410   0.000000
    28  H    2.803069   4.217419   0.000000
    29  H    4.934210   4.248019   2.556953   0.000000
    30  H    7.989717   5.953242   7.586591   7.401335   0.000000
    31  H    9.041424   6.994470   9.048923   9.031852   1.774414
    32  H    9.564246   7.060810   9.127387   8.617758   1.776340
    33  H    7.335806   4.814122   7.677348   7.678356   2.536314
    34  H    9.002757   6.108694   9.186356   8.844317   3.097780
    35  H    5.746496   2.573677   5.483838   5.010998   3.608544
    36  H    9.955043   6.543640   9.467820   8.377535   4.048925
    37  H    9.650110   6.029746   8.734215   7.082908   5.533552
    38  H    9.837828   8.196582   7.540834   5.826953   6.630830
    39  H    8.888752   7.869577   6.358060   4.781714   7.226544
    40  H   10.637489   9.489358   8.115638   6.505251   8.126149
    41  H   10.437210   9.182891   7.780469   5.700318   9.319766
    42  H   11.244076   9.458472   8.759493   6.588848   8.869578
    43  H    7.794917   5.750257   5.672628   3.654981   5.890125
    44  H   10.744094   8.796887   8.356379   5.854822   9.968931
    45  H    9.562891   7.146425   7.619023   5.096760   9.448010
    46  O    7.593600   4.342427   6.892312   5.221856   8.316417
    47  H    7.365964   4.452082   6.777444   5.248562   9.010480
    48  H    8.411944   4.998879   7.833133   6.172724   8.655123
    49  Ca   6.740253   3.565462   5.526562   3.664459   6.393571
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769751   0.000000
    33  H    2.498535   3.098966   0.000000
    34  H    2.500408   2.555072   1.756112   0.000000
    35  H    4.737461   4.533472   2.837585   3.930066   0.000000
    36  H    4.306196   3.024281   3.836985   2.744431   4.216629
    37  H    6.384436   5.052693   5.394854   4.902680   4.248132
    38  H    8.266213   7.067933   8.392445   8.747576   6.782354
    39  H    8.965447   8.029437   8.850148   9.518289   6.946382
    40  H    9.771615   8.665830   9.984264  10.433695   8.320777
    41  H   11.030488   9.888123  10.708946  11.208878   8.526345
    42  H   10.475255   9.132697  10.336285  10.568365   8.392359
    43  H    7.588031   6.554048   6.938237   7.508486   4.714065
    44  H   11.579571  10.313200  10.807794  11.126208   8.386354
    45  H   10.940580   9.795411   9.686585  10.021318   7.103776
    46  O    9.429289   8.720677   7.439301   7.874938   4.996541
    47  H   10.132775   9.525968   8.051514   8.609027   5.564195
    48  H    9.645449   8.880303   7.655534   7.896478   5.443077
    49  Ca   7.755334   6.969424   6.102822   6.692904   3.411293
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553201   0.000000
    38  H    7.318501   6.360317   0.000000
    39  H    8.408095   7.357479   1.783708   0.000000
    40  H    9.081493   8.076618   1.767601   1.768761   0.000000
    41  H    9.634932   8.023561   3.093255   2.535888   2.490571
    42  H    8.710696   7.130298   2.534150   3.092863   2.490333
    43  H    6.208586   4.843135   2.658595   2.737608   4.003458
    44  H    9.204178   7.038342   4.759281   4.717496   5.002334
    45  H    8.202100   5.809935   5.972724   5.947663   6.761936
    46  O    6.769492   4.818760   8.182163   8.191848   9.476093
    47  H    7.674777   5.790311   8.815638   8.657694  10.011105
    48  H    6.657927   4.675721   8.717448   8.882825  10.072198
    49  Ca   5.582621   3.806995   5.990539   6.016632   7.361240
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760767   0.000000
    43  H    3.837572   3.780006   0.000000
    44  H    2.857690   2.924939   4.217857   0.000000
    45  H    4.933715   4.961971   4.250033   2.553035   0.000000
    46  O    8.327464   8.315699   5.644919   6.629562   4.223594
    47  H    8.729544   8.881914   6.236669   7.011623   4.566751
    48  H    8.942020   8.777556   6.272983   7.079550   4.634622
    49  Ca   6.603043   6.577070   3.394699   5.583155   3.816378
                   46         47         48         49
    46  O    0.000000
    47  H    0.979218   0.000000
    48  H    0.978836   1.590834   0.000000
    49  Ca   2.391247   3.052323   3.080062   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.265808   -3.213763   -1.937722
      2          6           0        3.848444   -3.616458   -0.496520
      3          6           0        2.494918   -3.086849   -0.113591
      4          6           0        2.104614   -2.040016    0.707220
      5          7           0        1.296235   -3.589984   -0.637676
      6          6           0        0.247566   -2.863889   -0.145766
      7          7           0        0.699398   -1.897389    0.680941
      8          6           0        3.383469    3.714533   -2.342328
      9          6           0        3.670159    3.412999   -0.846454
     10          6           0        2.440229    3.020991   -0.074759
     11          6           0        1.932347    1.783219    0.284983
     12          7           0        1.501518    3.941640    0.410466
     13          6           0        0.485616    3.268301    1.030511
     14          7           0        0.708749    1.938689    0.976256
     15          6           0       -4.023900    0.232859   -3.527652
     16          6           0       -4.987309    0.061143   -2.334253
     17          6           0       -4.273259   -0.041513   -1.012658
     18          6           0       -2.933331    0.044969   -0.669400
     19          7           0       -4.935280   -0.261792    0.204062
     20          6           0       -4.018673   -0.302804    1.217714
     21          7           0       -2.775500   -0.118993    0.727057
     22          1           0        5.262270   -3.609785   -2.160394
     23          1           0        4.300237   -2.123757   -2.050361
     24          1           0        3.574942   -3.614317   -2.690499
     25          1           0        4.585226   -3.232625    0.217579
     26          1           0        3.864875   -4.710718   -0.400652
     27          1           0        2.739318   -1.411888    1.313841
     28          1           0        1.222540   -4.376212   -1.274362
     29          1           0       -0.784218   -3.057740   -0.395407
     30          1           0        2.954671    2.840698   -2.846714
     31          1           0        4.315046    3.979942   -2.853635
     32          1           0        2.687477    4.554203   -2.462149
     33          1           0        4.397131    2.596176   -0.774902
     34          1           0        4.141775    4.287752   -0.378303
     35          1           0        2.360583    0.814557    0.079614
     36          1           0        1.571776    4.949718    0.320845
     37          1           0       -0.360641    3.757036    1.487940
     38          1           0       -3.430105    1.150724   -3.435389
     39          1           0       -3.341474   -0.621332   -3.618626
     40          1           0       -4.594380    0.301799   -4.459206
     41          1           0       -5.600404   -0.838883   -2.486974
     42          1           0       -5.685334    0.910380   -2.304860
     43          1           0       -2.098660    0.222185   -1.329873
     44          1           0       -5.938202   -0.371658    0.311951
     45          1           0       -4.281267   -0.461970    2.252157
     46          8           0       -0.458807   -0.326997    4.043617
     47          1           0       -0.369700   -1.192448    4.492974
     48          1           0       -0.450095    0.379969    4.720553
     49         20           0       -0.532948   -0.041667    1.670612
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809460      0.1333727      0.1080551
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.9244908214 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12411 LenP2D=   47868.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.74D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000369   -0.000098    0.000398 Ang=  -0.06 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944033     A.U. after    8 cycles
            NFock=  8  Conv=0.55D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12411 LenP2D=   47868.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001543    0.000002444   -0.000001722
      3        6           0.000009066   -0.000010903    0.000007931
      4        6          -0.000000319    0.000002140    0.000006536
      5        7          -0.000006737    0.000008210    0.000004484
      6        6           0.000010027    0.000007012   -0.000001013
      7        7          -0.000056134   -0.000002452   -0.000041714
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001289   -0.000003160    0.000003521
     10        6           0.000002548    0.000017823   -0.000011982
     11        6           0.000006727    0.000001447   -0.000001366
     12        7          -0.000009989   -0.000002262    0.000012307
     13        6           0.000003836   -0.000011146   -0.000025512
     14        7          -0.000013407   -0.000012015    0.000058432
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000003416    0.000002105    0.000006819
     17        6           0.000007307   -0.000011532   -0.000008924
     18        6          -0.000013080    0.000003797   -0.000000754
     19        7           0.000001153    0.000003503    0.000020027
     20        6          -0.000011409    0.000008542   -0.000005902
     21        7           0.000017963    0.000002701   -0.000023130
     22        1          -0.000000127    0.000000153    0.000000281
     23        1          -0.000000076    0.000000635    0.000000613
     24        1          -0.000000004    0.000000188    0.000000128
     25        1           0.000000138    0.000000205   -0.000001580
     26        1          -0.000000574    0.000000259    0.000000697
     27        1          -0.000000426   -0.000001804   -0.000000810
     28        1           0.000001961   -0.000001067   -0.000000395
     29        1          -0.000001256   -0.000005519   -0.000002167
     30        1           0.000000867   -0.000000883    0.000000768
     31        1          -0.000000030   -0.000001343   -0.000001515
     32        1           0.000000231   -0.000001520   -0.000001544
     33        1          -0.000001913    0.000000210   -0.000002187
     34        1           0.000003097    0.000002090    0.000001375
     35        1          -0.000001034    0.000001166    0.000002058
     36        1          -0.000000837    0.000000402   -0.000004492
     37        1          -0.000000029    0.000001759    0.000001418
     38        1          -0.000001006    0.000001266    0.000001828
     39        1          -0.000000625    0.000000379   -0.000000310
     40        1          -0.000001080    0.000000923    0.000000799
     41        1           0.000001969    0.000000591   -0.000001322
     42        1          -0.000000848    0.000000830   -0.000000111
     43        1           0.000001937   -0.000000481    0.000001872
     44        1          -0.000001278    0.000000350   -0.000003027
     45        1           0.000002490   -0.000002512    0.000000290
     46        8           0.000006866   -0.000036822    0.000008438
     47        1           0.000000454    0.000002265   -0.000006981
     48        1          -0.000010787   -0.000004300    0.000007340
     49       20           0.000055777    0.000038554    0.000002692
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000058432 RMS     0.000011473

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000042914 RMS     0.000008176
 Search for a local minimum.
 Step number  51 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   48   49   50   51
 DE= -5.40D-07 DEPred=-2.39D-07 R= 2.26D+00
 Trust test= 2.26D+00 RLast= 1.77D-02 DXMaxT set to 2.15D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00016   0.00091   0.00115   0.00227   0.00230
     Eigenvalues ---    0.00231   0.00269   0.00365   0.00406   0.00661
     Eigenvalues ---    0.00773   0.01281   0.01431   0.01495   0.01651
     Eigenvalues ---    0.01724   0.01773   0.01866   0.01890   0.01936
     Eigenvalues ---    0.02010   0.02058   0.02244   0.02309   0.02352
     Eigenvalues ---    0.02908   0.03076   0.03660   0.03784   0.04004
     Eigenvalues ---    0.04012   0.04055   0.04211   0.04290   0.04478
     Eigenvalues ---    0.04769   0.05126   0.05325   0.05332   0.05341
     Eigenvalues ---    0.05353   0.05376   0.05400   0.05546   0.05549
     Eigenvalues ---    0.05569   0.06266   0.08782   0.09315   0.09448
     Eigenvalues ---    0.09489   0.09843   0.10498   0.11192   0.12074
     Eigenvalues ---    0.12867   0.12913   0.12975   0.14737   0.15427
     Eigenvalues ---    0.15847   0.15985   0.15996   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16006
     Eigenvalues ---    0.16008   0.16011   0.16018   0.16026   0.16059
     Eigenvalues ---    0.16088   0.16146   0.16456   0.17506   0.20172
     Eigenvalues ---    0.20979   0.22030   0.22650   0.22775   0.23344
     Eigenvalues ---    0.23478   0.23626   0.24091   0.24373   0.24649
     Eigenvalues ---    0.24983   0.27400   0.27447   0.28055   0.31928
     Eigenvalues ---    0.32018   0.32447   0.33711   0.33720   0.33778
     Eigenvalues ---    0.33794   0.33874   0.33910   0.34022   0.34025
     Eigenvalues ---    0.34095   0.34100   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34548   0.35724   0.36137   0.36243
     Eigenvalues ---    0.36324   0.36359   0.36410   0.39138   0.39306
     Eigenvalues ---    0.40344   0.42591   0.42624   0.43027   0.45309
     Eigenvalues ---    0.45422   0.45503   0.45580   0.45691   0.46610
     Eigenvalues ---    0.49059   0.49346   0.49697   0.52415   0.52948
     Eigenvalues ---    0.54330   0.54809   0.563441000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-6.58980279D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.01312   -1.08719   -0.22291    0.51824   -0.22126
 Iteration  1 RMS(Cart)=  0.00299340 RMS(Int)=  0.00000587
 Iteration  2 RMS(Cart)=  0.00000672 RMS(Int)=  0.00000038
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000038
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93572   0.00000   0.00000  -0.00001   0.00000   2.93572
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07180   0.00000   0.00000   0.00000   0.00000   2.07180
    R4        2.07389   0.00000   0.00000   0.00000   0.00000   2.07390
    R5        2.84035  -0.00001  -0.00001   0.00000  -0.00001   2.84034
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07600   0.00000   0.00000   0.00000   0.00000   2.07600
    R8        2.61980   0.00000   0.00000   0.00001   0.00001   2.61980
    R9        2.64875  -0.00001  -0.00006   0.00000  -0.00006   2.64870
   R10        2.66958   0.00000   0.00002   0.00000   0.00003   2.66961
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04002
   R12        2.58340   0.00000   0.00003   0.00000   0.00002   2.58342
   R13        1.91689   0.00000   0.00000   0.00000   0.00000   1.91689
   R14        2.55058   0.00000  -0.00001   0.00001  -0.00001   2.55058
   R15        2.03922   0.00000   0.00000   0.00000   0.00000   2.03922
   R16        4.60637   0.00000  -0.00045   0.00008  -0.00037   4.60600
   R17        2.93410   0.00000   0.00000   0.00000   0.00000   2.93410
   R18        2.07170   0.00000   0.00000   0.00000   0.00000   2.07170
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07337   0.00000   0.00000   0.00000   0.00000   2.07337
   R21        2.84208   0.00000   0.00001   0.00001   0.00001   2.84210
   R22        2.07079   0.00000   0.00000   0.00000   0.00001   2.07079
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61810   0.00001   0.00003   0.00001   0.00004   2.61814
   R25        2.64846  -0.00001  -0.00012   0.00000  -0.00012   2.64834
   R26        2.67196   0.00000   0.00000   0.00000   0.00000   2.67196
   R27        2.03869   0.00000   0.00000   0.00000  -0.00001   2.03868
   R28        2.58409   0.00001   0.00006  -0.00001   0.00006   2.58415
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54980   0.00000  -0.00002   0.00001  -0.00002   2.54979
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03902
   R32        4.60789   0.00001  -0.00017   0.00008  -0.00009   4.60780
   R33        2.91646   0.00000  -0.00001  -0.00001  -0.00001   2.91644
   R34        2.07318   0.00000   0.00000   0.00000   0.00000   2.07318
   R35        2.07321   0.00000   0.00001   0.00000   0.00001   2.07322
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84529   0.00000  -0.00002   0.00002   0.00000   2.84529
   R38        2.07806   0.00000   0.00000   0.00000   0.00001   2.07807
   R39        2.07810   0.00000   0.00000   0.00000  -0.00001   2.07810
   R40        2.61897   0.00000  -0.00002   0.00000  -0.00002   2.61895
   R41        2.65047  -0.00001   0.00004   0.00000   0.00003   2.65050
   R42        2.67374   0.00000   0.00004   0.00001   0.00004   2.67378
   R43        2.03907   0.00000   0.00000   0.00000   0.00000   2.03908
   R44        2.58370   0.00001  -0.00003   0.00001  -0.00002   2.58369
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91745
   R46        2.54939  -0.00001  -0.00001  -0.00001  -0.00002   2.54937
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59997   0.00000   0.00013  -0.00005   0.00008   4.60004
   R49        1.85045   0.00000   0.00001   0.00001   0.00001   1.85046
   R50        1.84973  -0.00001  -0.00001   0.00000  -0.00002   1.84971
   R51        4.51880   0.00000   0.00053  -0.00004   0.00049   4.51929
    A1        1.91701   0.00000  -0.00001   0.00001   0.00000   1.91701
    A2        1.94063   0.00000   0.00002   0.00000   0.00002   1.94065
    A3        1.95261   0.00000   0.00002   0.00000   0.00001   1.95262
    A4        1.88605   0.00000   0.00001   0.00000   0.00000   1.88605
    A5        1.87689   0.00000  -0.00004   0.00000  -0.00003   1.87686
    A6        1.88827   0.00000   0.00000  -0.00001   0.00000   1.88827
    A7        1.96811  -0.00001  -0.00003   0.00002  -0.00001   1.96810
    A8        1.91051   0.00000   0.00000   0.00000   0.00000   1.91050
    A9        1.91254   0.00000   0.00001   0.00000   0.00001   1.91255
   A10        1.89244   0.00000  -0.00008  -0.00001  -0.00009   1.89234
   A11        1.92006   0.00000   0.00009  -0.00001   0.00008   1.92015
   A12        1.85673   0.00000   0.00002   0.00000   0.00002   1.85675
   A13        2.30560  -0.00001  -0.00022   0.00000  -0.00022   2.30537
   A14        2.15122   0.00000   0.00021  -0.00001   0.00020   2.15142
   A15        1.82519   0.00000   0.00001   0.00001   0.00002   1.82521
   A16        1.92333   0.00000  -0.00001  -0.00001  -0.00001   1.92331
   A17        2.22250   0.00000  -0.00001   0.00001   0.00000   2.22249
   A18        2.13714   0.00000   0.00002   0.00000   0.00002   2.13715
   A19        1.90796   0.00000   0.00001  -0.00001   0.00000   1.90796
   A20        2.18345   0.00000   0.00005   0.00001   0.00006   2.18350
   A21        2.19173   0.00000  -0.00006   0.00000  -0.00005   2.19167
   A22        1.92190   0.00000  -0.00001   0.00001   0.00001   1.92191
   A23        2.15891   0.00000  -0.00001  -0.00001  -0.00003   2.15888
   A24        2.20237   0.00000   0.00002   0.00000   0.00002   2.20239
   A25        1.84636   0.00000  -0.00001  -0.00001  -0.00001   1.84635
   A26        2.17998   0.00002  -0.00039  -0.00004  -0.00043   2.17955
   A27        2.24540  -0.00002   0.00041   0.00005   0.00046   2.24586
   A28        1.93979   0.00000   0.00002   0.00000   0.00002   1.93982
   A29        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   A30        1.95085   0.00000  -0.00002  -0.00001  -0.00002   1.95082
   A31        1.88708   0.00000   0.00001   0.00000   0.00001   1.88709
   A32        1.88772   0.00000  -0.00001   0.00000  -0.00001   1.88771
   A33        1.87874   0.00000   0.00000   0.00001   0.00001   1.87875
   A34        1.97573   0.00001   0.00006   0.00000   0.00006   1.97580
   A35        1.90727   0.00000   0.00001   0.00000   0.00001   1.90728
   A36        1.91261   0.00000  -0.00004   0.00000  -0.00004   1.91258
   A37        1.89098   0.00000  -0.00011   0.00003  -0.00008   1.89090
   A38        1.91769   0.00000   0.00005  -0.00003   0.00002   1.91771
   A39        1.85555   0.00000   0.00002   0.00000   0.00002   1.85557
   A40        2.29949  -0.00001  -0.00032   0.00003  -0.00029   2.29919
   A41        2.15816   0.00001   0.00031  -0.00004   0.00027   2.15843
   A42        1.82498   0.00000   0.00002   0.00001   0.00003   1.82501
   A43        1.92405   0.00000  -0.00001  -0.00001  -0.00002   1.92402
   A44        2.22338   0.00000  -0.00004   0.00001  -0.00003   2.22334
   A45        2.13567   0.00000   0.00005   0.00000   0.00005   2.13572
   A46        1.90829   0.00000   0.00002  -0.00002   0.00000   1.90829
   A47        2.18435   0.00000   0.00008   0.00001   0.00008   2.18444
   A48        2.19051   0.00000  -0.00009   0.00001  -0.00008   2.19043
   A49        1.92211   0.00000  -0.00002   0.00001  -0.00001   1.92211
   A50        2.15539   0.00000  -0.00004  -0.00001  -0.00006   2.15533
   A51        2.20568   0.00000   0.00006   0.00000   0.00006   2.20574
   A52        1.84535   0.00000   0.00000   0.00000   0.00000   1.84535
   A53        2.08357   0.00003  -0.00017  -0.00003  -0.00020   2.08337
   A54        2.35272  -0.00003   0.00021   0.00003   0.00024   2.35296
   A55        1.94543   0.00000  -0.00001   0.00000   0.00000   1.94543
   A56        1.94528   0.00000   0.00001  -0.00001   0.00001   1.94528
   A57        1.91747   0.00000   0.00001   0.00001   0.00002   1.91749
   A58        1.89833   0.00000  -0.00002   0.00001  -0.00001   1.89831
   A59        1.87652   0.00000   0.00002  -0.00001   0.00001   1.87653
   A60        1.87829   0.00000  -0.00001  -0.00001  -0.00002   1.87827
   A61        1.97173   0.00000  -0.00001   0.00002   0.00001   1.97174
   A62        1.90891   0.00000  -0.00001   0.00000  -0.00001   1.90890
   A63        1.90814   0.00000   0.00003  -0.00001   0.00001   1.90816
   A64        1.90763   0.00000  -0.00003   0.00001  -0.00002   1.90761
   A65        1.90733   0.00000   0.00002  -0.00001   0.00001   1.90734
   A66        1.85655   0.00000   0.00002  -0.00001   0.00001   1.85655
   A67        2.30724   0.00000   0.00007   0.00000   0.00007   2.30731
   A68        2.15113   0.00000  -0.00007   0.00001  -0.00006   2.15107
   A69        1.82481   0.00000   0.00001  -0.00002  -0.00001   1.82480
   A70        1.92311   0.00000   0.00000   0.00000   0.00000   1.92311
   A71        2.22248   0.00000   0.00001  -0.00002   0.00000   2.22248
   A72        2.13752   0.00000  -0.00001   0.00002   0.00000   2.13753
   A73        1.90861   0.00000  -0.00002   0.00003   0.00001   1.90862
   A74        2.18436   0.00000  -0.00003   0.00000  -0.00003   2.18433
   A75        2.19022   0.00000   0.00005  -0.00003   0.00001   2.19023
   A76        1.92202   0.00000   0.00003  -0.00004   0.00000   1.92202
   A77        2.15557   0.00000   0.00002   0.00001   0.00003   2.15560
   A78        2.20559   0.00001  -0.00005   0.00002  -0.00003   2.20556
   A79        1.84622   0.00000  -0.00002   0.00002   0.00000   1.84623
   A80        2.07335  -0.00002  -0.00030  -0.00002  -0.00033   2.07302
   A81        2.36356   0.00001   0.00031   0.00000   0.00032   2.36388
   A82        1.89671  -0.00001   0.00005  -0.00001   0.00004   1.89675
   A83        2.16962   0.00001  -0.00117  -0.00030  -0.00148   2.16815
   A84        2.21479   0.00000   0.00113   0.00030   0.00143   2.21622
   A85        1.81855  -0.00003  -0.00010  -0.00006  -0.00016   1.81840
   A86        1.85896   0.00004   0.00018   0.00019   0.00037   1.85933
   A87        1.87171  -0.00004  -0.00206  -0.00119  -0.00325   1.86846
   A88        1.96552   0.00000   0.00047   0.00024   0.00071   1.96623
   A89        1.94304   0.00004   0.00123   0.00053   0.00177   1.94481
   A90        1.99264  -0.00001   0.00003   0.00015   0.00018   1.99281
    D1        3.12608   0.00000  -0.00013  -0.00002  -0.00015   3.12593
    D2        1.01787   0.00000  -0.00001  -0.00002  -0.00003   1.01785
    D3       -1.01211   0.00000  -0.00003  -0.00002  -0.00005  -1.01216
    D4        1.03932   0.00000  -0.00015  -0.00002  -0.00017   1.03915
    D5       -1.06888   0.00000  -0.00002  -0.00002  -0.00004  -1.06892
    D6       -3.09887   0.00000  -0.00004  -0.00002  -0.00006  -3.09893
    D7       -1.07417   0.00000  -0.00018  -0.00001  -0.00019  -1.07435
    D8        3.10081   0.00000  -0.00005  -0.00001  -0.00006   3.10076
    D9        1.07083   0.00000  -0.00007  -0.00001  -0.00008   1.07075
   D10       -1.82152   0.00000  -0.00073  -0.00011  -0.00084  -1.82237
   D11        1.25939   0.00000  -0.00085  -0.00004  -0.00089   1.25850
   D12        0.29697   0.00000  -0.00081  -0.00011  -0.00092   0.29605
   D13       -2.90531   0.00000  -0.00093  -0.00004  -0.00097  -2.90627
   D14        2.32087   0.00000  -0.00079  -0.00012  -0.00091   2.31997
   D15       -0.88141   0.00000  -0.00091  -0.00005  -0.00095  -0.88236
   D16        3.08234  -0.00001  -0.00009   0.00001  -0.00008   3.08226
   D17       -0.08200   0.00000   0.00003   0.00005   0.00008  -0.08192
   D18       -0.00683   0.00000   0.00001  -0.00005  -0.00004  -0.00687
   D19        3.11202   0.00000   0.00012  -0.00001   0.00011   3.11213
   D20       -3.09227   0.00000   0.00007  -0.00002   0.00004  -3.09223
   D21        0.05960   0.00000  -0.00005  -0.00002  -0.00007   0.05953
   D22        0.00281   0.00000  -0.00003   0.00003   0.00000   0.00281
   D23       -3.12850   0.00000  -0.00015   0.00003  -0.00011  -3.12862
   D24        0.00835   0.00001   0.00002   0.00005   0.00007   0.00842
   D25       -2.98293   0.00002  -0.00012   0.00001  -0.00011  -2.98304
   D26       -3.11181   0.00000  -0.00009   0.00001  -0.00008  -3.11189
   D27        0.18010   0.00001  -0.00023  -0.00003  -0.00026   0.17984
   D28        0.00238   0.00000   0.00005   0.00000   0.00005   0.00243
   D29       -3.13598   0.00000  -0.00006   0.00000  -0.00006  -3.13604
   D30        3.13363   0.00000   0.00016   0.00000   0.00016   3.13379
   D31       -0.00473   0.00000   0.00005   0.00000   0.00005  -0.00467
   D32       -0.00645   0.00000  -0.00004  -0.00003  -0.00007  -0.00652
   D33        2.97723  -0.00001   0.00001   0.00001   0.00002   2.97725
   D34        3.13181   0.00000   0.00007  -0.00003   0.00004   3.13185
   D35       -0.16769  -0.00001   0.00013   0.00000   0.00013  -0.16757
   D36        0.79008  -0.00001  -0.00099  -0.00036  -0.00136   0.78872
   D37        2.87148   0.00000  -0.00042  -0.00004  -0.00046   2.87103
   D38       -1.27150  -0.00002  -0.00142  -0.00041  -0.00183  -1.27333
   D39       -2.16594   0.00000  -0.00111  -0.00041  -0.00151  -2.16745
   D40       -0.08453   0.00001  -0.00053  -0.00008  -0.00061  -0.08514
   D41        2.05567  -0.00001  -0.00153  -0.00045  -0.00199   2.05369
   D42       -1.04043   0.00000   0.00006  -0.00004   0.00002  -1.04041
   D43        1.06869   0.00000  -0.00003   0.00000  -0.00004   1.06866
   D44        3.09545   0.00000  -0.00002  -0.00001  -0.00003   3.09542
   D45       -3.12822   0.00000   0.00004  -0.00004   0.00000  -3.12822
   D46       -1.01910   0.00000  -0.00006   0.00000  -0.00005  -1.01916
   D47        1.00766   0.00000  -0.00005   0.00000  -0.00005   1.00761
   D48        1.07055   0.00000   0.00005  -0.00005   0.00000   1.07055
   D49       -3.10352   0.00000  -0.00004  -0.00001  -0.00005  -3.10357
   D50       -1.07676   0.00000  -0.00003  -0.00001  -0.00005  -1.07680
   D51        1.70779   0.00000   0.00001  -0.00062  -0.00061   1.70719
   D52       -1.39207   0.00000  -0.00011  -0.00062  -0.00073  -1.39280
   D53       -0.41053   0.00000   0.00004  -0.00064  -0.00060  -0.41113
   D54        2.77280   0.00000  -0.00008  -0.00065  -0.00073   2.77207
   D55       -2.43090   0.00000   0.00005  -0.00064  -0.00059  -2.43149
   D56        0.75243   0.00000  -0.00007  -0.00064  -0.00071   0.75171
   D57       -3.10589   0.00000  -0.00015   0.00005  -0.00010  -3.10599
   D58        0.02098   0.00000  -0.00010   0.00001  -0.00009   0.02089
   D59       -0.00019   0.00000  -0.00004   0.00006   0.00002  -0.00017
   D60        3.12668   0.00000   0.00001   0.00001   0.00002   3.12671
   D61        3.11038   0.00000   0.00009  -0.00002   0.00007   3.11045
   D62       -0.03949   0.00000   0.00034  -0.00009   0.00026  -0.03923
   D63        0.00095   0.00000   0.00000  -0.00002  -0.00002   0.00093
   D64        3.13426   0.00000   0.00026  -0.00009   0.00017   3.13443
   D65       -0.00063   0.00000   0.00006  -0.00007  -0.00001  -0.00064
   D66        3.08988   0.00001   0.00063  -0.00006   0.00058   3.09045
   D67       -3.12838   0.00000   0.00002  -0.00003  -0.00001  -3.12839
   D68       -0.03787   0.00000   0.00059  -0.00001   0.00057  -0.03730
   D69       -0.00141   0.00000   0.00004  -0.00002   0.00001  -0.00140
   D70        3.14102   0.00000  -0.00021   0.00003  -0.00018   3.14084
   D71       -3.13469   0.00000  -0.00022   0.00005  -0.00018  -3.13487
   D72        0.00774   0.00000  -0.00047   0.00010  -0.00037   0.00737
   D73        0.00124   0.00000  -0.00006   0.00006   0.00000   0.00123
   D74       -3.07761  -0.00001  -0.00074   0.00004  -0.00070  -3.07831
   D75       -3.14122   0.00000   0.00019   0.00000   0.00020  -3.14102
   D76        0.06312  -0.00001  -0.00049  -0.00001  -0.00050   0.06262
   D77       -0.10625   0.00002   0.00158   0.00101   0.00259  -0.10366
   D78       -2.11374  -0.00001   0.00120   0.00071   0.00191  -2.11183
   D79        1.90569  -0.00002  -0.00031  -0.00016  -0.00047   1.90522
   D80        2.96603   0.00003   0.00234   0.00103   0.00337   2.96939
   D81        0.95854   0.00000   0.00196   0.00073   0.00269   0.96122
   D82       -1.30522  -0.00001   0.00045  -0.00014   0.00030  -1.30492
   D83       -1.06349   0.00000   0.00010  -0.00009   0.00001  -1.06348
   D84        3.09081   0.00000   0.00016  -0.00012   0.00004   3.09086
   D85        1.06445   0.00000   0.00014  -0.00010   0.00004   1.06449
   D86        1.06115   0.00000   0.00008  -0.00009  -0.00001   1.06114
   D87       -1.06773   0.00000   0.00014  -0.00011   0.00003  -1.06770
   D88       -3.09410   0.00000   0.00011  -0.00009   0.00002  -3.09407
   D89        3.14148   0.00000   0.00008  -0.00009  -0.00001   3.14146
   D90        1.01260   0.00000   0.00014  -0.00012   0.00002   1.01262
   D91       -1.01377   0.00000   0.00011  -0.00010   0.00001  -1.01375
   D92        0.05462   0.00000  -0.00054  -0.00025  -0.00079   0.05383
   D93       -3.08996   0.00001  -0.00033  -0.00034  -0.00068  -3.09063
   D94        2.18421   0.00000  -0.00059  -0.00023  -0.00082   2.18340
   D95       -0.96036   0.00000  -0.00038  -0.00032  -0.00071  -0.96106
   D96       -2.07378   0.00000  -0.00058  -0.00024  -0.00082  -2.07460
   D97        1.06483   0.00000  -0.00037  -0.00033  -0.00071   1.06413
   D98        3.13937   0.00000   0.00005   0.00011   0.00016   3.13953
   D99        0.01051   0.00000   0.00020  -0.00002   0.00019   0.01070
   D100       0.00035   0.00000  -0.00013   0.00020   0.00006   0.00042
   D101      -3.12851   0.00000   0.00003   0.00007   0.00009  -3.12842
   D102      -3.13964   0.00000  -0.00010  -0.00004  -0.00014  -3.13978
   D103       0.00039   0.00000  -0.00022   0.00000  -0.00022   0.00017
   D104      -0.00032   0.00000   0.00006  -0.00012  -0.00006  -0.00038
   D105       3.13970   0.00000  -0.00006  -0.00007  -0.00014   3.13957
   D106      -0.00026   0.00000   0.00015  -0.00020  -0.00005  -0.00031
   D107       3.13233  -0.00001  -0.00061  -0.00016  -0.00077   3.13156
   D108       3.12934   0.00000   0.00001  -0.00008  -0.00008   3.12926
   D109      -0.02126   0.00000  -0.00076  -0.00003  -0.00080  -0.02206
   D110       0.00018   0.00000   0.00004  -0.00001   0.00003   0.00021
   D111      -3.14046   0.00000  -0.00003   0.00007   0.00004  -3.14042
   D112      -3.13984   0.00000   0.00016  -0.00005   0.00011  -3.13974
   D113       0.00270   0.00000   0.00009   0.00002   0.00012   0.00282
   D114       0.00005   0.00000  -0.00011   0.00013   0.00001   0.00006
   D115      -3.13030   0.00001   0.00085   0.00007   0.00092  -3.12938
   D116       3.14065   0.00000  -0.00005   0.00005   0.00000   3.14065
   D117       0.01030   0.00000   0.00092  -0.00001   0.00091   0.01121
   D118      -1.08409   0.00000  -0.00036   0.00043   0.00008  -1.08401
   D119       0.89885   0.00000  -0.00013   0.00059   0.00046   0.89931
   D120       3.13689   0.00003   0.00206   0.00169   0.00375   3.14064
   D121       2.04516   0.00000  -0.00141   0.00050  -0.00092   2.04424
   D122      -2.25509  -0.00001  -0.00119   0.00066  -0.00053  -2.25562
   D123      -0.01705   0.00003   0.00100   0.00176   0.00276  -0.01429
   D124      -0.48035  -0.00002   0.00605   0.00210   0.00814  -0.47220
   D125      -2.45919   0.00002   0.00669   0.00256   0.00925  -2.44994
   D126       1.57457   0.00000   0.00491   0.00162   0.00653   1.58110
   D127       2.58423  -0.00002   0.00610   0.00204   0.00814   2.59237
   D128       0.60538   0.00001   0.00675   0.00250   0.00925   0.61463
   D129      -1.64404  -0.00001   0.00496   0.00157   0.00653  -1.63751
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.021297     0.001800     NO 
 RMS     Displacement     0.002994     0.001200     NO 
 Predicted change in Energy=-1.919314D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.340224   -3.173475    1.614529
      3          6           0       -2.086230   -2.772003    0.889649
      4          6           0       -1.840524   -1.813130   -0.080985
      5          7           0       -0.828620   -3.326877    1.163693
      6          6           0        0.114967   -2.714251    0.386993
      7          7           0       -0.462509   -1.773379   -0.389530
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.692523    3.828039    1.341222
     10          6           0       -1.701870    3.297470    0.341703
     11          6           0       -1.360537    2.004780   -0.021527
     12          7           0       -0.855808    4.113130   -0.421786
     13          6           0       -0.052409    3.327922   -1.201516
     14          7           0       -0.327763    2.024557   -0.987040
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.872467   -0.042385    1.071311
     17          6           0        4.864260   -0.179270   -0.038556
     18          6           0        3.488288   -0.017110   -0.071511
     19          7           0        5.209623   -0.527893   -1.352495
     20          6           0        4.080429   -0.568300   -2.122300
     21          7           0        2.999017   -0.261205   -1.376495
     22          1           0       -4.321699   -2.953461    3.552498
     23          1           0       -3.328644   -1.553545    3.105311
     24          1           0       -2.560255   -3.049318    3.679626
     25          1           0       -4.200656   -2.782993    1.060186
     26          1           0       -3.441383   -4.267380    1.613369
     27          1           0       -2.563091   -1.180953   -0.574579
     28          1           0       -0.652361   -4.072779    1.828163
     29          1           0        1.163835   -2.967048    0.408121
     30          1           0       -1.558449    3.342087    3.162839
     31          1           0       -2.815307    4.573996    3.389276
     32          1           0       -1.296950    5.002084    2.587172
     33          1           0       -3.458996    3.062569    1.506714
     34          1           0       -3.213037    4.700844    0.924024
     35          1           0       -1.779901    1.085639    0.356858
     36          1           0       -0.848399    5.127407   -0.402318
     37          1           0        0.687141    3.722416   -1.880995
     38          1           0        4.680934    1.230904    2.406796
     39          1           0        4.536856   -0.513510    2.750103
     40          1           0        6.002199    0.367633    3.202698
     41          1           0        6.451950   -0.973421    1.152757
     42          1           0        6.591456    0.748669    0.813261
     43          1           0        2.842739    0.264628    0.745924
     44          1           0        6.151626   -0.718234   -1.678013
     45          1           0        4.084195   -0.814616   -3.172860
     46          8           0       -0.039932   -0.526165   -4.042648
     47          1           0       -0.285535   -1.411383   -4.381687
     48          1           0       -0.163011    0.129156   -4.759241
     49         20           0        0.605608   -0.082754   -1.783010
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553517   0.000000
     3  C    2.545494   1.503041   0.000000
     4  C    3.611881   2.640910   1.386340   0.000000
     5  N    3.263138   2.556353   1.401630   2.205584   0.000000
     6  C    4.413443   3.695414   2.258599   2.203400   1.367088
     7  N    4.616301   3.775946   2.295652   1.412695   2.227082
     8  C    6.995964   7.572799   7.211644   6.636181   7.786211
     9  C    6.740000   7.036720   6.643197   5.879742   7.395841
    10  C    6.756883   6.795397   6.106266   5.129924   6.732028
    11  C    5.944589   5.780153   4.916760   3.848423   5.487644
    12  N    8.021241   7.963260   7.116098   6.017173   7.607113
    13  C    8.069039   7.810762   6.761544   5.557280   7.105143
    14  N    6.905251   6.546955   5.442532   4.223414   5.789158
    15  C    9.117364   9.272927   8.073321   7.788172   7.161635
    16  C    9.823123   9.745384   8.415740   7.997097   7.463310
    17  C    9.155964   8.888843   7.476172   6.901118   6.615264
    18  C    8.003687   7.709342   6.291941   5.623346   5.578170
    19  N    9.897436   9.428798   7.955672   7.278266   7.115188
    20  C    9.330967   8.707292   7.208039   6.385472   6.519683
    21  N    8.140396   7.590358   6.107312   5.244806   5.522836
    22  H    1.095149   2.183442   3.481524   4.545193   4.248226
    23  H    1.096351   2.201531   2.817337   3.526240   3.628320
    24  H    1.097459   2.210971   2.843515   4.023477   3.066841
    25  H    2.178920   1.095498   2.121321   2.795197   3.417185
    26  H    2.182707   1.098572   2.143912   3.384808   2.813056
    27  H    4.018995   3.060437   2.214227   1.079530   3.261130
    28  H    3.324063   2.842358   2.151466   3.187882   1.014376
    29  H    5.282340   4.667395   3.291327   3.255292   2.161075
    30  H    6.262840   6.929974   6.544314   6.097395   7.000308
    31  H    7.251236   7.965462   7.793805   7.334050   8.445350
    32  H    7.944847   8.482970   7.996310   7.339052   8.462695
    33  H    5.922787   6.238107   6.025569   5.377051   6.918204
    34  H    7.659405   7.905560   7.557402   6.732436   8.377779
    35  H    4.889521   4.707058   3.906290   2.932276   4.585434
    36  H    8.887422   8.898399   8.099511   7.018448   8.598121
    37  H    9.040435   8.717321   7.585877   6.345975   7.826888
    38  H    8.974442   9.185055   8.007466   7.614764   7.257676
    39  H    8.210095   8.391266   7.240673   7.097539   6.262593
    40  H    9.859774  10.116452   8.979431   8.777620   8.029136
    41  H   10.161330  10.046898   8.729527   8.425697   7.651508
    42  H   10.778264  10.708105   9.364999   8.857809   8.472922
    43  H    7.258597   7.127697   5.791072   5.189780   5.152894
    44  H   10.828458  10.342353   8.869788   8.223367   7.975221
    45  H    9.908829   9.143595   7.642611   6.757147   7.018042
    46  O    8.146145   7.064265   5.792986   4.537972   5.964227
    47  H    8.169822   6.956343   5.734176   4.590798   5.891969
    48  H    8.915031   7.850287   6.635168   5.335973   6.889728
    49  Ca   6.790288   6.055198   4.649856   3.445962   4.611334
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349706   0.000000
     8  C    7.612242   6.916549   0.000000
     9  C    7.182904   6.272508   1.552658   0.000000
    10  C    6.280425   5.271075   2.552034   1.503973   0.000000
    11  C    4.961174   3.900816   3.568773   2.637337   1.385458
    12  N    6.943317   5.899721   3.342929   2.561834   1.401442
    13  C    6.249738   5.181774   4.469507   3.699437   2.259021
    14  N    4.953815   3.847012   4.617424   3.776961   2.296526
    15  C    6.267980   6.675384   8.270198   8.746482   7.841863
    16  C    6.384040   6.727728   9.133784   9.402770   8.310087
    17  C    5.400278   5.571251   8.631720   8.664138   7.439515
    18  C    4.343281   4.335253   7.494544   7.415080   6.172109
    19  N    5.810465   5.886563   9.565799   9.416696   8.079137
    20  C    5.160091   5.009291   9.143898   8.786163   7.379056
    21  N    4.176730   3.904221   7.877356   7.516750   6.141231
    22  H    5.455423   5.641411   7.562887   7.316605   7.499790
    23  H    4.538166   4.525149   5.916871   5.698957   5.815175
    24  H    4.255645   4.752535   7.341514   7.265237   7.222207
    25  H    4.368355   4.134579   7.497584   6.786692   6.613031
    26  H    4.069869   4.370965   8.658447   8.134535   7.865748
    27  H    3.232278   2.190356   6.327715   5.364424   4.651618
    28  H    2.123996   3.200226   8.442859   8.174491   7.591548
    29  H    1.079108   2.169351   8.188169   7.868633   6.889184
    30  H    6.869125   6.323639   1.096296   2.200128   2.825132
    31  H    8.409444   7.752691   1.095313   2.183129   3.486683
    32  H    8.147154   7.447413   1.097181   2.208709   2.848122
    33  H    6.884667   5.996755   2.176026   1.095817   2.121302
    34  H    8.145407   7.155865   2.181942   1.098534   2.142937
    35  H    4.246245   3.235213   3.913564   3.053295   2.213259
    36  H    7.939942   6.911579   3.450666   2.851154   2.151894
    37  H    6.848491   5.809469   5.357014   4.670757   3.290645
    38  H    6.363325   6.580286   7.362297   7.889767   7.019651
    39  H    5.475459   6.036408   8.101415   8.549732   7.697121
    40  H    7.217042   7.699382   8.931797   9.541367   8.724788
    41  H    6.616210   7.129399  10.072855  10.330098   9.240298
    42  H    7.356523   7.587216   9.494077   9.795587   8.688959
    43  H    4.055032   4.045663   6.578306   6.609947   5.478594
    44  H    6.685027   6.820579  10.518815  10.392466   9.048897
    45  H    5.660030   5.416519   9.864489   9.373105   7.920856
    46  O    4.943019   3.883219   8.480133   7.414944   6.050187
    47  H    4.959655   4.012440   9.210914   8.123843   6.818337
    48  H    5.886083   4.775324   8.708386   7.569400   6.198866
    49  Ca   3.445928   2.437391   6.748953   5.994397   4.611374
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204563   0.000000
    13  C    2.203242   1.367472   0.000000
    14  N    1.413940   2.227213   1.349288   0.000000
    15  C    7.238999   7.736629   7.098435   6.753456   0.000000
    16  C    7.596152   8.047814   7.185323   6.852146   1.543315
    17  C    6.596852   7.161755   6.150325   5.719579   2.542178
    18  C    5.253726   6.004393   5.000268   4.423669   3.065065
    19  N    7.166094   7.693813   6.525265   6.108290   3.873120
    20  C    6.374801   7.012415   5.754019   5.238691   4.775551
    21  N    5.096698   5.908125   4.714197   4.055102   4.448096
    22  H    6.791633   8.817258   8.960092   7.831959  10.142452
    23  H    5.129545   7.118043   7.287742   6.209302   8.774988
    24  H    6.378225   8.427774   8.413324   7.246102   8.559425
    25  H    5.670903   7.806456   7.724411   6.504073  10.007149
    26  H    6.807554   9.003332   8.780508   7.486336   9.822613
    27  H    3.449768   5.564663   5.198704   3.929645   8.477748
    28  H    6.392150   8.491923   8.019306   6.723707   7.339848
    29  H    5.592505   7.409225   6.610357   5.393279   5.581791
    30  H    3.459443   3.733329   4.616920   4.524595   7.479601
    31  H    4.511187   4.310015   5.501061   5.642663   9.166432
    32  H    3.974064   3.168387   4.325026   4.751839   8.054899
    33  H    2.803207   3.405787   4.360018   4.135323   9.167693
    34  H    3.405083   2.777255   4.048753   4.374869   9.646710
    35  H    1.078824   3.259745   3.231190   2.190053   7.352612
    36  H    3.187175   1.014491   2.123785   3.200099   8.274046
    37  H    3.255899   2.159315   1.079006   2.170694   7.147836
    38  H    6.557058   6.853001   6.310463   6.102054   1.097079
    39  H    6.985911   7.781227   7.171697   6.638715   1.097102
    40  H    8.202789   8.613819   8.051005   7.769666   1.094528
    41  H    8.442960   9.041875   8.145602   7.715641   2.171852
    42  H    8.093755   8.264785   7.406268   7.262545   2.171319
    43  H    4.613527   5.463859   4.643078   4.019029   2.921888
    44  H    8.160352   8.603738   7.422162   7.069854   4.332692
    45  H    6.893838   7.500314   6.177242   5.683669   5.827157
    46  O    4.931439   5.941325   4.788128   3.990711   8.387569
    47  H    5.642410   6.821016   5.712167   4.830228   8.928398
    48  H    5.234307   5.930053   4.785577   4.224831   8.990782
    49  Ca   3.365463   4.646945   3.521907   2.438342   6.267388
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505664   0.000000
    18  C    2.644048   1.385886   0.000000
    19  N    2.559280   1.402586   2.205632   0.000000
    20  C    3.699613   2.260027   2.204581   1.367228   0.000000
    21  N    3.781051   2.296938   1.414904   2.226764   1.349067
    22  H   10.888144  10.245665   9.096785  10.990379  10.415761
    23  H    9.543647   8.882354   7.676157   9.686382   9.121019
    24  H    9.325007   8.785527   7.736290   9.594312   9.160594
    25  H   10.439295   9.495226   8.249286   9.972957   9.143821
    26  H   10.241690   9.403468   8.302045   9.880284   9.176931
    27  H    8.669714   7.513737   6.182783   7.838797   6.848879
    28  H    7.706509   7.005509   6.099360   7.552858   7.091321
    29  H    5.582535   4.654500   3.786194   5.041592   4.545717
    30  H    8.428977   7.993752   6.871301   9.009538   8.661453
    31  H   10.107490   9.660192   8.531741  10.626060  10.216254
    32  H    8.896350   8.467667   7.426938   9.404101   9.062257
    33  H    9.844111   9.064986   7.761441   9.808744   9.121178
    34  H   10.250185   9.486032   8.255782  10.171698   9.499401
    35  H    7.767986   6.775044   5.399386   7.374199   6.574588
    36  H    8.606297   7.805614   6.736641   8.341755   7.726109
    37  H    7.055313   6.005502   5.010460   6.228746   5.475662
    38  H    2.196483   2.828772   3.020256   4.183915   4.910240
    39  H    2.196397   2.827637   3.050805   4.157419   4.894041
    40  H    2.174340   3.478467   4.145867   4.709557   5.738011
    41  H    1.099665   2.137911   3.346140   2.831635   4.063770
    42  H    1.099682   2.137725   3.316457   2.868722   4.081321
    43  H    3.062579   2.213370   1.079032   3.260919   3.233011
    44  H    2.844905   2.153047   3.188384   1.014673   2.123612
    45  H    4.669823   3.291812   3.257221   2.159289   1.079057
    46  O    7.832182   6.340677   5.336423   5.898708   4.546085
    47  H    8.338485   6.848450   5.896046   6.336665   4.987711
    48  H    8.393555   6.903148   5.943753   6.395532   5.044471
    49  Ca   5.990708   4.603102   3.353116   4.645476   3.524948
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.226923   0.000000
    23  H    7.861045   1.773669   0.000000
    24  H    8.015201   1.768625   1.776963   0.000000
    25  H    8.008254   2.501065   2.540568   3.102146   0.000000
    26  H    8.152759   2.502310   3.098952   2.555285   1.756676
    27  H    5.694389   4.823613   3.777100   4.646402   2.814357
    28  H    6.174990   4.205977   3.891033   2.848763   3.852757
    29  H    3.724827   6.322845   5.427263   4.957657   5.407109
    30  H    7.372907   6.886314   5.206161   6.490050   6.994213
    31  H    8.938574   7.678442   6.155559   7.633104   7.840226
    32  H    7.865634   8.565726   6.882770   8.222802   8.448113
    33  H    7.814493   6.412652   4.886820   6.548621   5.909318
    34  H    8.276710   8.168623   6.624859   8.251332   7.549950
    35  H    5.258950   5.743447   4.113136   5.361680   4.617471
    36  H    6.692441   9.643900   7.942933   9.297932   8.714985
    37  H    4.633414   9.958848   8.296116   9.344649   8.652251
    38  H    4.400969   9.993445   8.508491   8.507362   9.839074
    39  H    4.411057   9.223404   7.941910   7.593637   9.184252
    40  H    5.512127  10.850570   9.527068   9.231393  10.891053
    41  H    4.339022  11.213868   9.990447   9.587192  10.805607
    42  H    4.326718  11.845089  10.438490  10.314774  11.357962
    43  H    2.192165   8.340390   6.852621   6.984353   7.680896
    44  H    3.199802  11.918264  10.651453  10.489763  10.905536
    45  H    2.170438  10.975616   9.742260   9.803019   9.509572
    46  O    4.051393   9.050499   7.935014   8.505989   6.960159
    47  H    4.598083   9.034374   8.083060   8.534750   6.842768
    48  H    4.646910   9.791947   8.643142   9.330807   7.658259
    49  Ca   2.434237   7.809414   6.444939   6.975929   6.202840
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.883882   0.000000
    28  H    2.804042   4.217430   0.000000
    29  H    4.934725   4.248036   2.556898   0.000000
    30  H    7.990637   5.952772   7.588320   7.403005   0.000000
    31  H    9.039676   6.992510   9.048874   9.032618   1.774420
    32  H    9.563987   7.059018   9.129333   8.620371   1.776335
    33  H    7.330745   4.810603   7.674224   7.676832   2.536328
    34  H    8.997576   6.104406   9.184280   8.844192   3.097769
    35  H    5.744053   2.572625   5.481365   5.009239   3.607510
    36  H    9.952315   6.539514   9.468732   8.380100   4.049923
    37  H    9.648426   6.026090   8.735970   7.086340   5.534220
    38  H    9.840360   8.196436   7.543733   5.829879   6.630128
    39  H    8.890219   7.868179   6.359744   4.783514   7.224176
    40  H   10.639104   9.488421   8.117251   6.506883   8.124799
    41  H   10.437450   9.181380   7.780323   5.700280   9.318290
    42  H   11.245389   9.458080   8.760666   6.590126   8.869458
    43  H    7.796264   5.749472   5.674510   3.657398   5.889200
    44  H   10.745020   8.796475   8.357062   5.855526   9.968215
    45  H    9.563676   7.146446   7.619766   5.097538   9.447682
    46  O    7.586639   4.338500   6.886216   5.216925   8.317951
    47  H    7.352332   4.442346   6.766079   5.240517   9.007533
    48  H    8.407581   4.998817   7.828769   6.168357   8.661959
    49  Ca   6.739779   3.564688   5.526604   3.664945   6.393285
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769756   0.000000
    33  H    2.498557   3.098960   0.000000
    34  H    2.500349   2.555033   1.756124   0.000000
    35  H    4.736693   4.532779   2.837214   3.930047   0.000000
    36  H    4.307107   3.025549   3.837079   2.744568   4.216626
    37  H    6.384989   5.053582   5.394667   4.902739   4.248161
    38  H    8.266508   7.070321   8.391878   8.749507   6.779804
    39  H    8.963568   8.030044   8.846921   9.517609   6.941636
    40  H    9.771218   8.668021   9.982647  10.435020   8.317175
    41  H   11.029864   9.889877  10.707070  11.209887   8.522708
    42  H   10.476457   9.135932  10.336663  10.571662   8.390558
    43  H    7.587584   6.555204   6.936796   7.508938   4.711075
    44  H   11.579767  10.314802  10.807452  11.128069   8.384735
    45  H   10.940836   9.796361   9.686626  10.022692   7.103344
    46  O    9.431216   8.723310   7.440728   7.877693   4.998105
    47  H   10.129777   9.524732   8.047383   8.606983   5.560760
    48  H    9.653477   8.888253   7.663591   7.905852   5.450107
    49  Ca   7.755031   6.969490   6.102159   6.692749   3.410986
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553110   0.000000
    38  H    7.324437   6.367352   0.000000
    39  H    8.411817   7.362774   1.783703   0.000000
    40  H    9.087478   8.083832   1.767607   1.768752   0.000000
    41  H    9.640199   8.030414   3.093244   2.535867   2.490574
    42  H    8.717936   7.138845   2.534166   3.092869   2.490346
    43  H    6.212050   4.848051   2.659163   2.737200   4.003565
    44  H    9.208651   7.044229   4.758965   4.717797   5.002277
    45  H    8.204512   5.813222   5.972673   5.947862   6.761967
    46  O    6.772628   4.822013   8.183471   8.190764   9.476352
    47  H    7.675153   5.792706   8.816519   8.655868  10.011163
    48  H    6.665962   4.681728   8.719504   8.882118  10.072694
    49  Ca   5.582671   3.807304   5.990698   6.015761   7.360932
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760771   0.000000
    43  H    3.837276   3.780438   0.000000
    44  H    2.858072   2.924329   4.217847   0.000000
    45  H    4.933806   4.961792   4.250042   2.553062   0.000000
    46  O    8.326872   8.317473   5.644960   6.630519   4.224708
    47  H    8.730154   8.885173   6.235985   7.016220   4.572957
    48  H    8.940084   8.778348   6.273734   7.077194   4.630990
    49  Ca   6.602404   6.577405   3.394250   5.583295   3.816789
                   46         47         48         49
    46  O    0.000000
    47  H    0.979224   0.000000
    48  H    0.978826   1.590855   0.000000
    49  Ca   2.391506   3.051641   3.081174   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.263292   -3.214381   -1.939993
      2          6           0        3.846978   -3.615894   -0.498159
      3          6           0        2.493374   -3.086675   -0.114993
      4          6           0        2.103213   -2.039726    0.705745
      5          7           0        1.294612   -3.590118   -0.638520
      6          6           0        0.245989   -2.864091   -0.146377
      7          7           0        0.697953   -1.897302    0.679912
      8          6           0        3.384319    3.714517   -2.341608
      9          6           0        3.672261    3.410022   -0.846576
     10          6           0        2.442554    3.019240   -0.073890
     11          6           0        1.932649    1.781696    0.283845
     12          7           0        1.506595    3.940726    0.414867
     13          6           0        0.490213    3.268117    1.034983
     14          7           0        0.710456    1.938172    0.977377
     15          6           0       -4.024963    0.236998   -3.527174
     16          6           0       -4.988238    0.064005   -2.333861
     17          6           0       -4.274114   -0.038881   -1.012322
     18          6           0       -2.934198    0.047494   -0.669038
     19          7           0       -4.936138   -0.259470    0.204359
     20          6           0       -4.019540   -0.300830    1.217991
     21          7           0       -2.776370   -0.116920    0.727390
     22          1           0        5.259916   -3.609924   -2.162788
     23          1           0        4.296876   -2.124470   -2.053789
     24          1           0        3.572337   -3.616220   -2.692006
     25          1           0        4.583883   -3.230827    0.215151
     26          1           0        3.864188   -4.710043   -0.401187
     27          1           0        2.738060   -1.411308    1.311917
     28          1           0        1.220771   -4.376432   -1.275086
     29          1           0       -0.785840   -3.058160   -0.395657
     30          1           0        2.953121    2.842366   -2.846867
     31          1           0        4.315793    3.978872   -2.853646
     32          1           0        2.689869    4.555777   -2.459197
     33          1           0        4.397640    2.591591   -0.777221
     34          1           0        4.146258    4.283080   -0.377669
     35          1           0        2.358575    0.812633    0.075602
     36          1           0        1.578697    4.948858    0.327330
     37          1           0       -0.354189    3.757662    1.494967
     38          1           0       -3.431772    1.155205   -3.434422
     39          1           0       -3.341962   -0.616688   -3.618615
     40          1           0       -4.595483    0.306043   -4.458695
     41          1           0       -5.600705   -0.836372   -2.487052
     42          1           0       -5.686851    0.912739   -2.304012
     43          1           0       -2.099528    0.224950   -1.329452
     44          1           0       -5.939074   -0.369239    0.312210
     45          1           0       -4.282110   -0.460309    2.252392
     46          8           0       -0.457310   -0.335348    4.042211
     47          1           0       -0.361934   -1.202518    4.486957
     48          1           0       -0.453714    0.368069    4.722866
     49         20           0       -0.533341   -0.041392    1.670058
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1809858      0.1333505      0.1080513
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.9319803751 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12410 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000335   -0.000088    0.000265 Ang=  -0.05 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944072     A.U. after    8 cycles
            NFock=  8  Conv=0.49D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12410 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003938   -0.000002411    0.000006425
      3        6          -0.000015465    0.000010536   -0.000009462
      4        6           0.000011077   -0.000000837    0.000016576
      5        7           0.000009469    0.000000086    0.000006804
      6        6           0.000009231    0.000011945    0.000008810
      7        7          -0.000073667   -0.000025850   -0.000037204
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003814    0.000014912   -0.000001390
     10        6          -0.000025615   -0.000037084    0.000009319
     11        6           0.000014900    0.000023786   -0.000001541
     12        7           0.000024652    0.000011054   -0.000002355
     13        6          -0.000011109    0.000003122   -0.000020845
     14        7          -0.000017226   -0.000013603    0.000059033
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000005210    0.000002708    0.000007409
     17        6           0.000018712   -0.000011406   -0.000023780
     18        6          -0.000017711   -0.000001341   -0.000007418
     19        7           0.000006839    0.000002983    0.000029522
     20        6          -0.000016890    0.000010439   -0.000010482
     21        7           0.000004345    0.000005692   -0.000002404
     22        1          -0.000000442    0.000000730   -0.000000234
     23        1          -0.000000503    0.000001122    0.000000215
     24        1           0.000000243    0.000000645   -0.000000759
     25        1          -0.000001705   -0.000003516   -0.000000435
     26        1           0.000002167   -0.000000498    0.000001066
     27        1           0.000001144   -0.000001907   -0.000002012
     28        1          -0.000002431   -0.000002180   -0.000001538
     29        1          -0.000000743   -0.000004306   -0.000003790
     30        1           0.000000007   -0.000000848    0.000000029
     31        1          -0.000000440   -0.000001362   -0.000000600
     32        1          -0.000000329   -0.000001955   -0.000001254
     33        1          -0.000003604    0.000003234    0.000000159
     34        1           0.000003204    0.000001161   -0.000001243
     35        1          -0.000000006   -0.000000904   -0.000001198
     36        1          -0.000010014   -0.000000071   -0.000004604
     37        1           0.000005463   -0.000001507    0.000004618
     38        1           0.000000236    0.000000954    0.000001594
     39        1           0.000000413    0.000000409   -0.000000589
     40        1           0.000000320    0.000001203    0.000000334
     41        1           0.000002611    0.000001960   -0.000002662
     42        1          -0.000001358    0.000002348    0.000000491
     43        1           0.000002735   -0.000001379    0.000002694
     44        1          -0.000001185   -0.000002368   -0.000004689
     45        1           0.000004018   -0.000002644    0.000001352
     46        8           0.000010015   -0.000047763    0.000039685
     47        1           0.000003130    0.000005036   -0.000015609
     48        1          -0.000006865    0.000001576    0.000012046
     49       20           0.000068687    0.000052195   -0.000049872
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000073667 RMS     0.000015429

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000045301 RMS     0.000009398
 Search for a local minimum.
 Step number  52 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   48   49   50   51
                                                     52
 DE= -3.94D-07 DEPred=-1.92D-07 R= 2.05D+00
 Trust test= 2.05D+00 RLast= 2.21D-02 DXMaxT set to 2.15D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00014   0.00082   0.00109   0.00227   0.00230
     Eigenvalues ---    0.00231   0.00265   0.00348   0.00381   0.00540
     Eigenvalues ---    0.00775   0.01249   0.01433   0.01489   0.01650
     Eigenvalues ---    0.01707   0.01801   0.01865   0.01888   0.01935
     Eigenvalues ---    0.02007   0.02055   0.02234   0.02289   0.02371
     Eigenvalues ---    0.02767   0.02909   0.03684   0.03754   0.03869
     Eigenvalues ---    0.04008   0.04049   0.04143   0.04224   0.04474
     Eigenvalues ---    0.04773   0.05097   0.05324   0.05332   0.05340
     Eigenvalues ---    0.05353   0.05378   0.05400   0.05546   0.05549
     Eigenvalues ---    0.05569   0.06504   0.08784   0.09075   0.09451
     Eigenvalues ---    0.09481   0.09607   0.10710   0.11254   0.12194
     Eigenvalues ---    0.12844   0.12903   0.13013   0.14017   0.15352
     Eigenvalues ---    0.15930   0.15985   0.15987   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16004   0.16007
     Eigenvalues ---    0.16007   0.16009   0.16018   0.16032   0.16058
     Eigenvalues ---    0.16084   0.16275   0.16376   0.17263   0.20491
     Eigenvalues ---    0.20865   0.22071   0.22761   0.23226   0.23326
     Eigenvalues ---    0.23464   0.23990   0.24392   0.24624   0.24938
     Eigenvalues ---    0.26414   0.27430   0.27453   0.28050   0.31930
     Eigenvalues ---    0.31999   0.32453   0.33711   0.33720   0.33779
     Eigenvalues ---    0.33795   0.33874   0.33912   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34113   0.34210   0.34239
     Eigenvalues ---    0.34320   0.34549   0.35725   0.36137   0.36243
     Eigenvalues ---    0.36324   0.36359   0.36410   0.39306   0.39391
     Eigenvalues ---    0.40355   0.42577   0.42917   0.43080   0.45358
     Eigenvalues ---    0.45439   0.45560   0.45581   0.45952   0.46599
     Eigenvalues ---    0.49057   0.49528   0.49857   0.52349   0.52944
     Eigenvalues ---    0.54341   0.54787   0.563251000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-7.82661836D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.71648   -2.04516    0.02378    0.45010   -0.14521
 Iteration  1 RMS(Cart)=  0.00451142 RMS(Int)=  0.00001302
 Iteration  2 RMS(Cart)=  0.00001522 RMS(Int)=  0.00000095
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000095
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521  -0.00001   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93572   0.00000  -0.00002   0.00001  -0.00001   2.93571
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07180   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07390   0.00000   0.00000   0.00000   0.00000   2.07390
    R5        2.84034   0.00000  -0.00001  -0.00001  -0.00002   2.84032
    R6        2.07019   0.00000   0.00000   0.00000   0.00001   2.07020
    R7        2.07600   0.00000   0.00000   0.00000   0.00000   2.07600
    R8        2.61980   0.00000   0.00002   0.00000   0.00001   2.61981
    R9        2.64870   0.00001  -0.00006   0.00001  -0.00005   2.64865
   R10        2.66961   0.00000   0.00004  -0.00001   0.00003   2.66964
   R11        2.04002   0.00000   0.00000   0.00000   0.00000   2.04002
   R12        2.58342   0.00000   0.00002  -0.00001   0.00002   2.58344
   R13        1.91689   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55058   0.00000  -0.00001   0.00001   0.00000   2.55057
   R15        2.03922   0.00000   0.00000   0.00000   0.00000   2.03922
   R16        4.60600   0.00002  -0.00016   0.00005  -0.00011   4.60589
   R17        2.93410   0.00000   0.00001   0.00000   0.00000   2.93410
   R18        2.07170   0.00000   0.00001   0.00000   0.00001   2.07170
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07337   0.00000  -0.00001   0.00000  -0.00001   2.07336
   R21        2.84210   0.00000   0.00003   0.00000   0.00003   2.84213
   R22        2.07079   0.00000   0.00001   0.00000   0.00001   2.07080
   R23        2.07593   0.00000  -0.00001   0.00000   0.00000   2.07593
   R24        2.61814   0.00000   0.00005  -0.00001   0.00004   2.61817
   R25        2.64834   0.00002  -0.00013   0.00003  -0.00010   2.64824
   R26        2.67196   0.00000   0.00001  -0.00001   0.00000   2.67196
   R27        2.03868   0.00000  -0.00001   0.00000   0.00000   2.03868
   R28        2.58415   0.00000   0.00006  -0.00001   0.00005   2.58419
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54979   0.00000  -0.00003   0.00002  -0.00001   2.54977
   R31        2.03902   0.00000   0.00000   0.00000   0.00000   2.03902
   R32        4.60780   0.00002   0.00015  -0.00002   0.00013   4.60793
   R33        2.91644   0.00000  -0.00003   0.00001  -0.00002   2.91642
   R34        2.07318   0.00000   0.00000   0.00000   0.00000   2.07318
   R35        2.07322   0.00000   0.00001   0.00000   0.00001   2.07323
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84529   0.00000   0.00001  -0.00002  -0.00001   2.84528
   R38        2.07807   0.00000   0.00001  -0.00001   0.00000   2.07807
   R39        2.07810   0.00000   0.00000   0.00000   0.00000   2.07810
   R40        2.61895   0.00001   0.00000  -0.00001   0.00000   2.61894
   R41        2.65050  -0.00002  -0.00002   0.00001  -0.00002   2.65049
   R42        2.67378  -0.00001   0.00001   0.00000   0.00002   2.67380
   R43        2.03908   0.00000   0.00000   0.00000   0.00001   2.03908
   R44        2.58369   0.00001   0.00002  -0.00001   0.00001   2.58370
   R45        1.91745   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54937   0.00000  -0.00003   0.00001  -0.00002   2.54935
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.60004  -0.00001   0.00008  -0.00012  -0.00004   4.60000
   R49        1.85046   0.00000   0.00002   0.00000   0.00002   1.85048
   R50        1.84971  -0.00001  -0.00004   0.00002  -0.00002   1.84969
   R51        4.51929  -0.00003   0.00025  -0.00001   0.00024   4.51953
    A1        1.91701   0.00000   0.00001  -0.00001   0.00000   1.91701
    A2        1.94065   0.00000   0.00002   0.00000   0.00002   1.94067
    A3        1.95262   0.00000   0.00002   0.00000   0.00002   1.95264
    A4        1.88605   0.00000   0.00000   0.00000   0.00000   1.88605
    A5        1.87686   0.00000  -0.00004   0.00001  -0.00004   1.87682
    A6        1.88827   0.00000  -0.00001   0.00000  -0.00001   1.88826
    A7        1.96810  -0.00001   0.00002  -0.00004  -0.00002   1.96808
    A8        1.91050   0.00000   0.00000   0.00001   0.00001   1.91051
    A9        1.91255   0.00001   0.00000   0.00001   0.00001   1.91256
   A10        1.89234   0.00001  -0.00011   0.00003  -0.00008   1.89227
   A11        1.92015   0.00000   0.00008  -0.00001   0.00007   1.92022
   A12        1.85675   0.00000   0.00001   0.00000   0.00001   1.85676
   A13        2.30537   0.00002  -0.00022   0.00004  -0.00018   2.30519
   A14        2.15142  -0.00002   0.00021  -0.00005   0.00016   2.15158
   A15        1.82521   0.00000   0.00002   0.00000   0.00002   1.82523
   A16        1.92331   0.00000  -0.00001   0.00000  -0.00001   1.92330
   A17        2.22249   0.00000   0.00000   0.00002   0.00001   2.22250
   A18        2.13715   0.00000   0.00002  -0.00002   0.00000   2.13716
   A19        1.90796   0.00000   0.00001   0.00000   0.00000   1.90796
   A20        2.18350   0.00000   0.00006  -0.00001   0.00005   2.18355
   A21        2.19167   0.00000  -0.00007   0.00001  -0.00005   2.19162
   A22        1.92191   0.00000   0.00000   0.00000   0.00000   1.92191
   A23        2.15888   0.00000  -0.00004   0.00000  -0.00004   2.15884
   A24        2.20239   0.00000   0.00004   0.00000   0.00004   2.20243
   A25        1.84635   0.00000  -0.00001   0.00000  -0.00001   1.84634
   A26        2.17955   0.00002  -0.00037   0.00005  -0.00032   2.17923
   A27        2.24586  -0.00003   0.00038  -0.00010   0.00029   2.24615
   A28        1.93982   0.00000   0.00002   0.00000   0.00002   1.93983
   A29        1.91745   0.00000  -0.00001   0.00000  -0.00001   1.91744
   A30        1.95082   0.00000  -0.00004   0.00000  -0.00004   1.95078
   A31        1.88709   0.00000   0.00001   0.00000   0.00001   1.88709
   A32        1.88771   0.00000  -0.00001   0.00000  -0.00001   1.88770
   A33        1.87875   0.00000   0.00004   0.00000   0.00004   1.87879
   A34        1.97580   0.00000   0.00005   0.00001   0.00006   1.97585
   A35        1.90728   0.00000   0.00001   0.00000   0.00001   1.90729
   A36        1.91258   0.00000  -0.00005   0.00001  -0.00004   1.91254
   A37        1.89090   0.00000  -0.00004   0.00001  -0.00002   1.89087
   A38        1.91771   0.00000   0.00000  -0.00002  -0.00002   1.91770
   A39        1.85557   0.00000   0.00002  -0.00001   0.00001   1.85558
   A40        2.29919   0.00003  -0.00024   0.00007  -0.00017   2.29902
   A41        2.15843  -0.00002   0.00021  -0.00006   0.00016   2.15859
   A42        1.82501  -0.00001   0.00002  -0.00001   0.00002   1.82502
   A43        1.92402   0.00000  -0.00003   0.00002  -0.00002   1.92401
   A44        2.22334   0.00000  -0.00004   0.00003  -0.00002   2.22333
   A45        2.13572   0.00000   0.00007  -0.00004   0.00003   2.13576
   A46        1.90829   0.00000   0.00001   0.00000   0.00001   1.90830
   A47        2.18444   0.00000   0.00008  -0.00002   0.00006   2.18450
   A48        2.19043   0.00000  -0.00010   0.00002  -0.00007   2.19035
   A49        1.92211   0.00000  -0.00001   0.00000  -0.00001   1.92210
   A50        2.15533   0.00000  -0.00007   0.00000  -0.00006   2.15527
   A51        2.20574   0.00000   0.00008  -0.00001   0.00007   2.20582
   A52        1.84535   0.00000   0.00001  -0.00001   0.00000   1.84535
   A53        2.08337   0.00003  -0.00015   0.00024   0.00009   2.08346
   A54        2.35296  -0.00003   0.00019  -0.00022  -0.00003   2.35293
   A55        1.94543   0.00000   0.00002  -0.00001   0.00001   1.94544
   A56        1.94528   0.00000   0.00000   0.00000   0.00001   1.94529
   A57        1.91749   0.00000   0.00002  -0.00001   0.00001   1.91750
   A58        1.89831   0.00000  -0.00002   0.00001  -0.00001   1.89830
   A59        1.87653   0.00000   0.00000   0.00000  -0.00001   1.87653
   A60        1.87827   0.00000  -0.00002   0.00001  -0.00001   1.87826
   A61        1.97174   0.00000   0.00002  -0.00004  -0.00002   1.97172
   A62        1.90890   0.00000  -0.00001   0.00000  -0.00001   1.90889
   A63        1.90816   0.00000   0.00002   0.00002   0.00004   1.90820
   A64        1.90761   0.00000  -0.00002  -0.00001  -0.00003   1.90758
   A65        1.90734   0.00000   0.00000   0.00002   0.00001   1.90735
   A66        1.85655   0.00000  -0.00001   0.00002   0.00001   1.85656
   A67        2.30731  -0.00001   0.00002  -0.00002   0.00000   2.30731
   A68        2.15107   0.00001  -0.00001   0.00001  -0.00001   2.15107
   A69        1.82480   0.00000  -0.00001   0.00001   0.00001   1.82481
   A70        1.92311   0.00000  -0.00001   0.00000  -0.00001   1.92310
   A71        2.22248   0.00000  -0.00003  -0.00001  -0.00003   2.22244
   A72        2.13753   0.00000   0.00004   0.00000   0.00004   2.13756
   A73        1.90862   0.00000   0.00002  -0.00003  -0.00001   1.90862
   A74        2.18433   0.00001   0.00001   0.00001   0.00002   2.18435
   A75        2.19023   0.00000  -0.00003   0.00002  -0.00001   2.19022
   A76        1.92202   0.00000  -0.00002   0.00003   0.00001   1.92203
   A77        2.15560   0.00000   0.00000  -0.00001  -0.00001   2.15559
   A78        2.20556   0.00000   0.00002  -0.00002   0.00000   2.20557
   A79        1.84623   0.00000   0.00002  -0.00002   0.00000   1.84623
   A80        2.07302   0.00000  -0.00036  -0.00010  -0.00046   2.07256
   A81        2.36388   0.00000   0.00033   0.00012   0.00045   2.36433
   A82        1.89675  -0.00001   0.00001   0.00001   0.00002   1.89677
   A83        2.16815   0.00002  -0.00171  -0.00027  -0.00198   2.16617
   A84        2.21622  -0.00002   0.00173   0.00026   0.00199   2.21820
   A85        1.81840  -0.00003  -0.00045  -0.00004  -0.00050   1.81790
   A86        1.85933   0.00004   0.00083   0.00030   0.00112   1.86045
   A87        1.86846  -0.00004  -0.00401  -0.00126  -0.00527   1.86320
   A88        1.96623   0.00000   0.00085   0.00004   0.00089   1.96712
   A89        1.94481   0.00005   0.00238   0.00077   0.00314   1.94795
   A90        1.99281  -0.00002  -0.00006   0.00007   0.00001   1.99282
    D1        3.12593   0.00000  -0.00015   0.00005  -0.00010   3.12583
    D2        1.01785   0.00000  -0.00003   0.00003   0.00001   1.01785
    D3       -1.01216   0.00000  -0.00004   0.00003  -0.00002  -1.01218
    D4        1.03915   0.00000  -0.00017   0.00006  -0.00011   1.03905
    D5       -1.06892   0.00000  -0.00004   0.00004   0.00000  -1.06893
    D6       -3.09893   0.00000  -0.00006   0.00003  -0.00002  -3.09896
    D7       -1.07435   0.00000  -0.00019   0.00006  -0.00013  -1.07448
    D8        3.10076   0.00000  -0.00006   0.00004  -0.00003   3.10073
    D9        1.07075   0.00000  -0.00008   0.00003  -0.00005   1.07070
   D10       -1.82237   0.00001  -0.00123   0.00034  -0.00089  -1.82325
   D11        1.25850   0.00000  -0.00120   0.00024  -0.00096   1.25753
   D12        0.29605   0.00000  -0.00129   0.00035  -0.00095   0.29511
   D13       -2.90627   0.00000  -0.00127   0.00025  -0.00102  -2.90729
   D14        2.31997   0.00001  -0.00130   0.00036  -0.00093   2.31903
   D15       -0.88236   0.00000  -0.00127   0.00026  -0.00101  -0.88337
   D16        3.08226  -0.00001  -0.00002  -0.00005  -0.00007   3.08220
   D17       -0.08192   0.00000   0.00016  -0.00003   0.00013  -0.08179
   D18       -0.00687   0.00000  -0.00005   0.00004  -0.00001  -0.00687
   D19        3.11213   0.00000   0.00013   0.00006   0.00019   3.11232
   D20       -3.09223   0.00000   0.00002   0.00002   0.00004  -3.09219
   D21        0.05953   0.00000  -0.00006   0.00006   0.00000   0.05954
   D22        0.00281   0.00000   0.00003  -0.00006  -0.00003   0.00278
   D23       -3.12862   0.00000  -0.00005  -0.00002  -0.00006  -3.12868
   D24        0.00842   0.00000   0.00005  -0.00001   0.00003   0.00845
   D25       -2.98304   0.00002   0.00000   0.00030   0.00030  -2.98274
   D26       -3.11189   0.00000  -0.00012  -0.00003  -0.00015  -3.11204
   D27        0.17984   0.00001  -0.00016   0.00028   0.00012   0.17995
   D28        0.00243   0.00000   0.00000   0.00005   0.00005   0.00248
   D29       -3.13604   0.00000  -0.00002   0.00002   0.00001  -3.13603
   D30        3.13379   0.00000   0.00008   0.00001   0.00009   3.13388
   D31       -0.00467   0.00000   0.00006  -0.00002   0.00004  -0.00463
   D32       -0.00652   0.00000  -0.00003  -0.00002  -0.00005  -0.00657
   D33        2.97725  -0.00001  -0.00007  -0.00033  -0.00041   2.97684
   D34        3.13185   0.00000  -0.00001   0.00001  -0.00001   3.13185
   D35       -0.16757  -0.00001  -0.00005  -0.00031  -0.00036  -0.16793
   D36        0.78872   0.00000  -0.00180  -0.00060  -0.00240   0.78632
   D37        2.87103  -0.00001  -0.00067  -0.00044  -0.00112   2.86991
   D38       -1.27333  -0.00002  -0.00248  -0.00088  -0.00337  -1.27669
   D39       -2.16745   0.00001  -0.00180  -0.00022  -0.00202  -2.16947
   D40       -0.08514   0.00001  -0.00067  -0.00007  -0.00074  -0.08588
   D41        2.05369  -0.00001  -0.00248  -0.00051  -0.00299   2.05070
   D42       -1.04041   0.00000  -0.00005  -0.00006  -0.00011  -1.04052
   D43        1.06866   0.00000  -0.00006  -0.00003  -0.00009   1.06857
   D44        3.09542   0.00000  -0.00005  -0.00004  -0.00009   3.09533
   D45       -3.12822   0.00000  -0.00007  -0.00005  -0.00012  -3.12834
   D46       -1.01916   0.00000  -0.00007  -0.00003  -0.00010  -1.01926
   D47        1.00761   0.00000  -0.00007  -0.00004  -0.00011   1.00750
   D48        1.07055   0.00000  -0.00008  -0.00006  -0.00014   1.07041
   D49       -3.10357   0.00000  -0.00009  -0.00003  -0.00012  -3.10369
   D50       -1.07680   0.00000  -0.00009  -0.00004  -0.00013  -1.07693
   D51        1.70719  -0.00001  -0.00133  -0.00016  -0.00150   1.70569
   D52       -1.39280  -0.00001  -0.00133  -0.00023  -0.00156  -1.39436
   D53       -0.41113   0.00000  -0.00135  -0.00018  -0.00153  -0.41266
   D54        2.77207   0.00000  -0.00135  -0.00024  -0.00159   2.77047
   D55       -2.43149   0.00000  -0.00136  -0.00016  -0.00152  -2.43301
   D56        0.75171   0.00000  -0.00136  -0.00023  -0.00159   0.75013
   D57       -3.10599   0.00000  -0.00001  -0.00009  -0.00010  -3.10609
   D58        0.02089   0.00000   0.00001   0.00000   0.00001   0.02090
   D59       -0.00017   0.00000   0.00000  -0.00004  -0.00004  -0.00022
   D60        3.12671   0.00000   0.00002   0.00005   0.00007   3.12678
   D61        3.11045   0.00000   0.00001   0.00007   0.00008   3.11053
   D62       -0.03923   0.00000  -0.00003   0.00004   0.00001  -0.03922
   D63        0.00093   0.00000   0.00002   0.00002   0.00004   0.00097
   D64        3.13443   0.00000  -0.00002  -0.00001  -0.00003   3.13440
   D65       -0.00064   0.00000  -0.00001   0.00005   0.00004  -0.00061
   D66        3.09045   0.00001   0.00080   0.00027   0.00106   3.09152
   D67       -3.12839   0.00000  -0.00003  -0.00004  -0.00007  -3.12847
   D68       -0.03730   0.00000   0.00078   0.00018   0.00095  -0.03634
   D69       -0.00140   0.00000  -0.00002   0.00001  -0.00001  -0.00141
   D70        3.14084   0.00000  -0.00017   0.00001  -0.00016   3.14068
   D71       -3.13487   0.00000   0.00001   0.00004   0.00005  -3.13481
   D72        0.00737   0.00001  -0.00013   0.00004  -0.00009   0.00728
   D73        0.00123   0.00000   0.00002  -0.00003  -0.00001   0.00122
   D74       -3.07831  -0.00001  -0.00096  -0.00033  -0.00128  -3.07959
   D75       -3.14102   0.00000   0.00017  -0.00003   0.00014  -3.14088
   D76        0.06262  -0.00001  -0.00081  -0.00032  -0.00113   0.06149
   D77       -0.10366   0.00002   0.00388   0.00036   0.00424  -0.09941
   D78       -2.11183  -0.00001   0.00276   0.00002   0.00278  -2.10905
   D79        1.90522  -0.00002   0.00004  -0.00078  -0.00075   1.90447
   D80        2.96939   0.00003   0.00497   0.00067   0.00564   2.97504
   D81        0.96122   0.00000   0.00385   0.00033   0.00418   0.96540
   D82       -1.30492  -0.00001   0.00113  -0.00047   0.00065  -1.30426
   D83       -1.06348   0.00000  -0.00003   0.00005   0.00002  -1.06346
   D84        3.09086   0.00000  -0.00001   0.00009   0.00008   3.09094
   D85        1.06449   0.00000   0.00000   0.00005   0.00005   1.06454
   D86        1.06114   0.00000  -0.00004   0.00006   0.00002   1.06116
   D87       -1.06770   0.00000  -0.00002   0.00010   0.00007  -1.06763
   D88       -3.09407   0.00000  -0.00002   0.00006   0.00005  -3.09403
   D89        3.14146   0.00000  -0.00005   0.00006   0.00001   3.14148
   D90        1.01262   0.00000  -0.00003   0.00010   0.00007   1.01269
   D91       -1.01375   0.00000  -0.00003   0.00007   0.00004  -1.01371
   D92        0.05383   0.00001  -0.00057   0.00049  -0.00008   0.05374
   D93       -3.09063   0.00001  -0.00057   0.00065   0.00007  -3.09056
   D94        2.18340   0.00000  -0.00058   0.00046  -0.00013   2.18327
   D95       -0.96106   0.00000  -0.00059   0.00062   0.00003  -0.96103
   D96       -2.07460   0.00000  -0.00061   0.00048  -0.00013  -2.07473
   D97        1.06413   0.00000  -0.00061   0.00064   0.00003   1.06415
   D98        3.13953   0.00000   0.00019  -0.00011   0.00007   3.13961
   D99        0.01070   0.00000   0.00012   0.00009   0.00022   0.01092
   D100       0.00042   0.00000   0.00019  -0.00025  -0.00006   0.00036
   D101      -3.12842   0.00000   0.00013  -0.00005   0.00008  -3.12833
   D102      -3.13978   0.00000  -0.00014   0.00004  -0.00011  -3.13988
   D103       0.00017   0.00000  -0.00017  -0.00001  -0.00019  -0.00002
   D104      -0.00038   0.00000  -0.00015   0.00016   0.00001  -0.00037
   D105       3.13957   0.00000  -0.00018   0.00011  -0.00007   3.13950
   D106      -0.00031   0.00000  -0.00016   0.00025   0.00009  -0.00022
   D107       3.13156   0.00000  -0.00085  -0.00010  -0.00094   3.13062
   D108       3.12926   0.00000  -0.00011   0.00006  -0.00005   3.12921
   D109      -0.02206   0.00000  -0.00079  -0.00029  -0.00108  -0.02314
   D110       0.00021   0.00000   0.00005  -0.00001   0.00004   0.00025
   D111      -3.14042   0.00000   0.00016  -0.00006   0.00010  -3.14033
   D112      -3.13974   0.00000   0.00008   0.00004   0.00012  -3.13961
   D113       0.00282   0.00000   0.00019  -0.00001   0.00018   0.00300
   D114       0.00006   0.00000   0.00007  -0.00014  -0.00008  -0.00002
   D115      -3.12938   0.00000   0.00093   0.00029   0.00122  -3.12816
   D116       3.14065   0.00000  -0.00004  -0.00009  -0.00013   3.14052
   D117       0.01121   0.00000   0.00082   0.00035   0.00116   0.01237
   D118      -1.08401   0.00001   0.00072  -0.00053   0.00020  -1.08381
   D119       0.89931  -0.00001   0.00110  -0.00039   0.00071   0.90002
   D120       3.14064   0.00003   0.00517   0.00079   0.00596  -3.13659
   D121       2.04424   0.00000  -0.00022  -0.00101  -0.00122   2.04302
   D122      -2.25562  -0.00001   0.00015  -0.00087  -0.00071  -2.25633
   D123      -0.01429   0.00003   0.00423   0.00031   0.00454  -0.00975
   D124      -0.47220  -0.00002   0.01014   0.00159   0.01172  -0.46048
   D125      -2.44994   0.00002   0.01173   0.00196   0.01369  -2.43625
   D126       1.58110   0.00000   0.00845   0.00116   0.00962   1.59072
   D127       2.59237  -0.00002   0.01060   0.00162   0.01222   2.60459
   D128       0.61463   0.00001   0.01219   0.00200   0.01419   0.62882
   D129      -1.63751   0.00000   0.00892   0.00119   0.01011  -1.62740
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.034491     0.001800     NO 
 RMS     Displacement     0.004513     0.001200     NO 
 Predicted change in Energy=-2.036304D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341754   -3.171721    1.613861
      3          6           0       -2.087392   -2.771464    0.888964
      4          6           0       -1.840888   -1.812330   -0.081218
      5          7           0       -0.830352   -3.327867    1.162388
      6          6           0        0.113723   -2.715886    0.385755
      7          7           0       -0.462892   -1.773928   -0.390090
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.694204    3.825217    1.342813
     10          6           0       -1.704355    3.295420    0.342066
     11          6           0       -1.360246    2.002860   -0.019082
     12          7           0       -0.862491    4.111719   -0.425273
     13          6           0       -0.058768    3.327035   -1.205239
     14          7           0       -0.329912    2.023389   -0.987180
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.872725   -0.042325    1.071432
     17          6           0        4.864739   -0.178821   -0.038678
     18          6           0        3.488802   -0.016429   -0.071897
     19          7           0        5.210317   -0.527410   -1.352560
     20          6           0        4.081269   -0.567559   -2.122604
     21          7           0        2.999769   -0.260277   -1.377026
     22          1           0       -4.322053   -2.952375    3.552492
     23          1           0       -3.326660   -1.553684    3.106684
     24          1           0       -2.560759   -3.051566    3.678819
     25          1           0       -4.201703   -2.778999    1.060346
     26          1           0       -3.444859   -4.265441    1.611366
     27          1           0       -2.562860   -1.178974   -0.574170
     28          1           0       -0.654695   -4.074287    1.826439
     29          1           0        1.162306   -2.969897    0.406508
     30          1           0       -1.556019    3.343556    3.163026
     31          1           0       -2.814776    4.573399    3.390184
     32          1           0       -1.298616    5.003314    2.584857
     33          1           0       -3.458900    3.058452    1.510543
     34          1           0       -3.217142    4.696552    0.925578
     35          1           0       -1.776149    1.083411    0.362356
     36          1           0       -0.857884    5.126056   -0.408163
     37          1           0        0.677888    3.722166   -1.887486
     38          1           0        4.681130    1.231018    2.406808
     39          1           0        4.536613   -0.513410    2.749832
     40          1           0        6.002021    0.367364    3.202907
     41          1           0        6.451933   -0.973535    1.152877
     42          1           0        6.591982    0.748570    0.813649
     43          1           0        2.843169    0.265430    0.745436
     44          1           0        6.152358   -0.717832   -1.677923
     45          1           0        4.085208   -0.813884   -3.173160
     46          8           0       -0.041535   -0.538343   -4.039309
     47          1           0       -0.294908   -1.424620   -4.369785
     48          1           0       -0.157844    0.110904   -4.762518
     49         20           0        0.606112   -0.083071   -1.782502
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553511   0.000000
     3  C    2.545465   1.503032   0.000000
     4  C    3.612114   2.640802   1.386346   0.000000
     5  N    3.262753   2.556432   1.401604   2.205582   0.000000
     6  C    4.413236   3.695450   2.258586   2.203402   1.367098
     7  N    4.616375   3.775909   2.295660   1.412710   2.227093
     8  C    6.995964   7.571446   7.211301   6.635541   7.787157
     9  C    6.736707   7.032064   6.640060   5.876900   7.394127
    10  C    6.754314   6.791351   6.103515   5.127077   6.730880
    11  C    5.941912   5.776604   4.914006   3.845848   5.485737
    12  N    8.019470   7.959480   7.113776   6.014150   7.607178
    13  C    8.067733   7.807634   6.759637   5.554498   7.105542
    14  N    6.903593   6.544140   5.440521   4.220966   5.788526
    15  C    9.117364   9.273746   8.074300   7.788362   7.163830
    16  C    9.823357   9.746484   8.416944   7.997583   7.465541
    17  C    9.156557   8.890155   7.477595   6.901854   6.617637
    18  C    8.004504   7.710651   6.293441   5.624139   5.580697
    19  N    9.898171   9.430268   7.957183   7.279205   7.117388
    20  C    9.331974   8.708852   7.209654   6.386600   6.521848
    21  N    8.141547   7.591892   6.109007   5.245945   5.525266
    22  H    1.095147   2.183435   3.481497   4.545297   4.248007
    23  H    1.096352   2.201543   2.817278   3.526632   3.627612
    24  H    1.097461   2.210983   2.843559   4.023903   3.066443
    25  H    2.178921   1.095501   2.121260   2.794829   3.417261
    26  H    2.182706   1.098572   2.143957   3.384571   2.813587
    27  H    4.019394   3.060260   2.214239   1.079530   3.261128
    28  H    3.323440   2.842552   2.151471   3.187893   1.014378
    29  H    5.282011   4.667439   3.291302   3.255305   2.161061
    30  H    6.264956   6.930915   6.545775   6.098313   7.002644
    31  H    7.250721   7.963661   7.793086   7.333254   8.445769
    32  H    7.945736   8.482243   7.996587   7.338598   8.464708
    33  H    5.917803   6.232131   6.021239   5.373657   6.914879
    34  H    7.654760   7.899302   7.553075   6.728541   8.375210
    35  H    4.885997   4.703566   3.903108   2.930233   4.581917
    36  H    8.885829   8.894453   8.097225   7.015297   8.598617
    37  H    9.039657   8.714507   7.584370   6.343302   7.828122
    38  H    8.974666   9.185834   8.008533   7.615048   7.260059
    39  H    8.209897   8.392002   7.241482   7.097503   6.264620
    40  H    9.859526  10.117130   8.980266   8.777685   8.031175
    41  H   10.161272  10.047926   8.730536   8.425998   7.653408
    42  H   10.778638  10.709255   9.366314   8.858459   8.475259
    43  H    7.259445   7.128916   5.792560   5.190456   5.155618
    44  H   10.829135  10.343866   8.871290   8.224316   7.977336
    45  H    9.909917   9.145202   7.644211   6.758373   7.019959
    46  O    8.139404   7.055810   5.784482   4.530695   5.954942
    47  H    8.153407   6.938274   5.716767   4.575169   5.874860
    48  H    8.914112   7.846726   6.631021   5.333482   6.883453
    49  Ca   6.790101   6.054807   4.649640   3.445652   4.611346
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349705   0.000000
     8  C    7.613753   6.917186   0.000000
     9  C    7.182371   6.271534   1.552661   0.000000
    10  C    6.280376   5.270253   2.552097   1.503988   0.000000
    11  C    4.960145   3.899618   3.568151   2.637269   1.385478
    12  N    6.944564   5.899302   3.343856   2.561911   1.401388
    13  C    6.251233   5.181468   4.470101   3.699496   2.259005
    14  N    4.954038   3.846273   4.617290   3.776947   2.296530
    15  C    6.270181   6.676116   8.270198   8.746661   7.843173
    16  C    6.386250   6.728635   9.133958   9.403393   8.311718
    17  C    5.402684   5.572388   8.631913   8.664782   7.440988
    18  C    4.345995   4.336580   7.494683   7.415471   6.173215
    19  N    5.812611   5.887738   9.566114   9.417635   8.080747
    20  C    5.162228   5.010622   9.144235   8.787072   7.380424
    21  N    4.179315   3.905791   7.877586   7.517321   6.142234
    22  H    5.455296   5.641437   7.561965   7.312204   7.496274
    23  H    4.537665   4.525163   5.916671   5.695947   5.812813
    24  H    4.255562   4.752833   7.343664   7.263943   7.221605
    25  H    4.368290   4.134325   7.494126   6.779971   6.606908
    26  H    4.070227   4.370994   8.657362   8.129843   7.861748
    27  H    3.232282   2.190370   6.325799   5.360411   4.647227
    28  H    2.123980   3.200225   8.444132   8.172861   7.590635
    29  H    1.079110   2.169372   8.190518   7.869111   6.890290
    30  H    6.871543   6.325203   1.096299   2.200145   2.825267
    31  H    8.410492   7.753088   1.095312   2.183126   3.486730
    32  H    8.149651   7.448474   1.097177   2.208676   2.848094
    33  H    6.882715   5.995029   2.176037   1.095820   2.121302
    34  H    8.144342   7.154299   2.181913   1.098533   2.142938
    35  H    4.243445   3.233451   3.912310   3.053133   2.213267
    36  H    7.941687   6.911305   3.452288   2.851345   2.151879
    37  H    6.850870   5.809529   5.357879   4.670809   3.290607
    38  H    6.365840   6.581284   7.362429   7.890342   7.021348
    39  H    5.477382   6.036809   8.101158   8.549158   7.697675
    40  H    7.219061   7.699991   8.931764   9.541542   8.726176
    41  H    6.617943   7.129949  10.072880  10.330339   9.241560
    42  H    7.358899   7.588361   9.494515   9.796888   8.691263
    43  H    4.058016   4.047029   6.578291   6.609951   5.479373
    44  H    6.687010   6.821685  10.519159  10.393546   9.050662
    45  H    5.661818   5.417783   9.864924   9.374203   7.922261
    46  O    4.934267   3.875695   8.483906   7.419201   6.054680
    47  H    4.944644   3.998525   9.208068   8.121033   6.816660
    48  H    5.879558   4.771140   8.720872   7.583160   6.212054
    49  Ca   3.446085   2.437331   6.749016   5.994530   4.611534
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204550   0.000000
    13  C    2.203237   1.367496   0.000000
    14  N    1.413939   2.227219   1.349282   0.000000
    15  C    7.237447   7.742473   7.104692   6.754993   0.000000
    16  C    7.595253   8.053530   7.191553   6.854033   1.543303
    17  C    6.596252   7.166544   6.155714   5.721344   2.542146
    18  C    5.252959   6.008347   5.004845   4.425062   3.065024
    19  N    7.166081   7.698076   6.530062   6.110173   3.873080
    20  C    6.375104   7.015507   5.757546   5.240298   4.775508
    21  N    5.096619   5.910773   4.717306   4.056339   4.448062
    22  H    6.788431   8.814342   8.957823   7.829690  10.142439
    23  H    5.127007   7.116435   7.286509   6.207711   8.773188
    24  H    6.376748   8.428543   8.414305   7.245923   8.560641
    25  H    5.666146   7.799962   7.718836   6.499697  10.006892
    26  H    6.804084   8.999630   8.777503   7.483630   9.824951
    27  H    3.446515   5.559214   5.193538   3.925782   8.477049
    28  H    6.390263   8.492590   8.020335   6.723362   7.342755
    29  H    5.592200   7.412217   6.613630   5.394626   5.585147
    30  H    3.458554   3.734561   4.617766   4.524421   7.478016
    31  H    4.510700   4.310716   5.501536   5.642554   9.165781
    32  H    3.973289   3.169548   4.325732   4.751610   8.056926
    33  H    2.803279   3.405598   4.359874   4.135280   9.165966
    34  H    3.405352   2.776907   4.048614   4.374990   9.648093
    35  H    1.078822   3.259721   3.231192   2.190071   7.347240
    36  H    3.187179   1.014492   2.123768   3.200087   8.282228
    37  H    3.255908   2.159302   1.079005   2.170727   7.157514
    38  H    6.555829   6.859362   6.317183   6.103896   1.097081
    39  H    6.983655   7.786105   7.176986   6.639554   1.097105
    40  H    8.201160   8.620059   8.057579   7.771269   1.094527
    41  H    8.441715   9.047163   8.151371   7.717177   2.171837
    42  H    8.093492   8.271328   7.413290   7.265037   2.171338
    43  H    4.612141   5.467762   4.647559   4.020053   2.921815
    44  H    8.160462   8.608240   7.427144   7.071863   4.332670
    45  H    6.894579   7.502811   6.180005   5.685236   5.827109
    46  O    4.935477   5.946285   4.793058   3.995137   8.387176
    47  H    5.640140   6.821464   5.713873   4.830321   8.927626
    48  H    5.246471   5.942621   4.796619   4.235609   8.990633
    49  Ca   3.365609   4.647056   3.521949   2.438411   6.266692
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505659   0.000000
    18  C    2.644043   1.385885   0.000000
    19  N    2.559263   1.402578   2.205632   0.000000
    20  C    3.699601   2.260020   2.204577   1.367234   0.000000
    21  N    3.781048   2.296938   1.414912   2.226765   1.349056
    22  H   10.888413  10.246279   9.097550  10.991181  10.416808
    23  H    9.542282   8.881586   7.675744   9.685973   9.121147
    24  H    9.326180   8.786948   7.738030   9.595611   9.162060
    25  H   10.439521   9.495744   8.249705   9.973861   9.144904
    26  H   10.244198   9.405983   8.304404   9.882804   9.179296
    27  H    8.669432   7.513739   6.182750   7.839178   6.849520
    28  H    7.709342   7.008385   6.102332   7.555444   7.093760
    29  H    5.585772   4.657930   3.790043   5.044449   4.548405
    30  H    8.427644   7.992757   6.870549   9.008784   8.661046
    31  H   10.107135   9.660001   8.531566  10.626099  10.216443
    32  H    8.898150   8.469026   7.428024   9.405231   9.063001
    33  H    9.843112   9.064379   7.760771   9.808725   9.121506
    34  H   10.252020   9.487668   8.256926  10.173581   9.501005
    35  H    7.763720   6.771665   5.396103   7.372000   6.573438
    36  H    8.614085   7.811956   6.741803   8.347253   7.729929
    37  H    7.064908   6.013776   5.017439   6.236021   5.480878
    38  H    2.196481   2.828738   3.020224   4.183892   4.910222
    39  H    2.196393   2.827614   3.050746   4.157366   4.893966
    40  H    2.174339   3.478448   4.145831   4.709532   5.737982
    41  H    1.099667   2.137886   3.346083   2.831581   4.063697
    42  H    1.099681   2.137729   3.316496   2.868725   4.081355
    43  H    3.062547   2.213354   1.079036   3.260915   3.233020
    44  H    2.844901   2.153050   3.188388   1.014674   2.123613
    45  H    4.669805   3.291801   3.257217   2.159288   1.079055
    46  O    7.832252   6.340806   5.336293   5.899211   4.546661
    47  H    8.340100   6.850727   5.896719   6.341619   4.993526
    48  H    8.392033   6.901083   5.942740   6.391590   5.039796
    49  Ca   5.990309   4.602824   3.352687   4.645535   3.525212
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.228034   0.000000
    23  H    7.861314   1.773665   0.000000
    24  H    8.017002   1.768603   1.776962   0.000000
    25  H    8.009116   2.501067   2.540590   3.102160   0.000000
    26  H    8.155063   2.502314   3.098963   2.555286   1.756686
    27  H    5.694859   4.823800   3.777894   4.646990   2.813810
    28  H    6.177699   4.205646   3.889970   2.847868   3.853043
    29  H    3.728177   6.322635   5.426548   4.957409   5.407082
    30  H    7.372576   6.887770   5.207811   6.494084   6.993324
    31  H    8.938660   7.676946   6.154960   7.634652   7.836419
    32  H    7.866259   8.565657   6.883276   8.226229   8.444907
    33  H    7.814501   6.406609   4.882310   6.545258   5.901718
    34  H    8.277809   8.162573   6.620775   8.248909   7.541312
    35  H    5.257408   5.739875   4.109707   5.358411   4.613969
    36  H    6.695728   9.640970   7.941532   9.299285   8.707901
    37  H    4.638055   9.957021   8.295344   9.346445   8.646691
    38  H    4.400947   9.993532   8.507003   8.509024   9.838594
    39  H    4.411000   9.223273   7.939809   7.594599   9.183976
    40  H    5.512100  10.850317   9.524914   9.232376  10.890645
    41  H    4.338961  11.213952   9.988735   9.587867  10.805935
    42  H    4.326757  11.845439  10.437330  10.316147  11.358180
    43  H    2.192199   8.341118   6.852114   6.986389   7.681012
    44  H    3.199799  11.919048  10.650958  10.490920  10.906563
    45  H    2.170427  10.976774   9.742666   9.804372   9.510896
    46  O    4.051493   9.043551   7.930207   8.498957   6.952267
    47  H    4.600782   9.017449   8.068814   8.518278   6.825226
    48  H    4.644335   9.791001   8.645032   9.329061   7.655722
    49  Ca   2.434215   7.809090   6.444652   6.976178   6.202008
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.883396   0.000000
    28  H    2.804963   4.217447   0.000000
    29  H    4.935189   4.248057   2.556828   0.000000
    30  H    7.992008   5.952615   7.590997   7.405901   0.000000
    31  H    9.038046   6.990661   9.049515   9.034423   1.774425
    32  H    9.563674   7.056802   9.131959   8.624004   1.776326
    33  H    7.324600   4.806734   7.670680   7.675639   2.536324
    34  H    8.991077   6.099109   9.181792   8.844401   3.097758
    35  H    5.740630   2.571844   5.477504   5.006573   3.605615
    36  H    9.948424   6.533598   9.470008   8.383872   4.051924
    37  H    9.645770   6.020666   8.738060   7.090894   5.535463
    38  H    9.842535   8.195711   7.546795   5.833611   6.628477
    39  H    8.892566   7.867304   6.362560   4.786590   7.222678
    40  H   10.641402   9.487605   8.120024   6.509993   8.123009
    41  H   10.439988   9.181034   7.782834   5.702866   9.316934
    42  H   11.247882   9.457938   8.763562   6.593493   8.868114
    43  H    7.798585   5.749158   5.677743   3.661628   5.888332
    44  H   10.747629   8.796928   8.359564   5.858095   9.967383
    45  H    9.565921   7.147366   7.621870   5.099586   9.447486
    46  O    7.576543   4.332975   6.876472   5.208356   8.320843
    47  H    7.332573   4.428390   6.748583   5.227267   9.003840
    48  H    8.401384   4.999014   7.821575   6.160597   8.672899
    49  Ca   6.739505   3.564191   5.526654   3.665363   6.393342
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769779   0.000000
    33  H    2.498601   3.098945   0.000000
    34  H    2.500269   2.555005   1.756133   0.000000
    35  H    4.735662   4.531356   2.837388   3.930454   0.000000
    36  H    4.308397   3.027784   3.836887   2.743981   4.216621
    37  H    6.385694   5.054677   5.394454   4.902450   4.248190
    38  H    8.266023   7.072431   8.390643   8.751381   6.774808
    39  H    8.962622   8.031897   8.844335   9.518000   6.935477
    40  H    9.770450   8.670255   9.980735  10.436525   8.311521
    41  H   11.029320   9.891628  10.705580  11.211269   8.518056
    42  H   10.476399   9.137919  10.336414  10.574403   8.386978
    43  H    7.587202   6.556326   6.935592   7.509638   4.706798
    44  H   11.579824  10.315999  10.807540  11.130198   8.382627
    45  H   10.941209   9.796944   9.687395  10.024413   7.103176
    46  O    9.434942   8.727531   7.444204   7.882811   5.001362
    47  H   10.126355   9.523277   8.042825   8.605176   5.556748
    48  H    9.666421   8.900616   7.676999   7.920979   5.461595
    49  Ca   7.755118   6.969443   6.102265   6.692964   3.411197
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553018   0.000000
    38  H    7.333216   6.377517   0.000000
    39  H    8.418855   7.371199   1.783699   0.000000
    40  H    9.096333   8.094022   1.767605   1.768746   0.000000
    41  H    9.647554   8.039466   3.093242   2.535830   2.490594
    42  H    8.726725   7.149469   2.534219   3.092886   2.490367
    43  H    6.217257   4.854868   2.659063   2.737142   4.003486
    44  H    9.214490   7.051760   4.758945   4.717779   5.002276
    45  H    8.207451   5.817090   5.972670   5.947763   6.761934
    46  O    6.777689   4.826992   8.184535   8.188558   9.476000
    47  H    7.676115   5.796339   8.816778   8.652331  10.010404
    48  H    6.678489   4.690999   8.721786   8.880490  10.072622
    49  Ca   5.582750   3.807361   5.990235   6.014655   7.360233
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760777   0.000000
    43  H    3.837215   3.780433   0.000000
    44  H    2.858069   2.924301   4.217843   0.000000
    45  H    4.933708   4.961837   4.250056   2.553051   0.000000
    46  O    8.325461   8.319308   5.644586   6.631189   4.225653
    47  H    8.730586   8.889319   6.234523   7.022315   4.581520
    48  H    8.936278   8.778406   6.274354   7.072495   4.624368
    49  Ca   6.601742   6.577406   3.393575   5.583431   3.817345
                   46         47         48         49
    46  O    0.000000
    47  H    0.979234   0.000000
    48  H    0.978816   1.590867   0.000000
    49  Ca   2.391630   3.050512   3.082491   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.261293   -3.212780   -1.943971
      2          6           0        3.846602   -3.613724   -0.501518
      3          6           0        2.492758   -3.085668   -0.117631
      4          6           0        2.102374   -2.039062    0.703448
      5          7           0        1.294064   -3.589844   -0.640539
      6          6           0        0.245219   -2.864587   -0.147706
      7          7           0        0.696992   -1.897561    0.678409
      8          6           0        3.384078    3.716697   -2.339393
      9          6           0        3.674004    3.407794   -0.845647
     10          6           0        2.444892    3.017486   -0.071744
     11          6           0        1.932519    1.779886    0.282331
     12          7           0        1.512508    3.939501    0.422663
     13          6           0        0.495734    3.267180    1.042501
     14          7           0        0.712328    1.936898    0.979256
     15          6           0       -4.026343    0.242170   -3.526610
     16          6           0       -4.989660    0.068457   -2.333451
     17          6           0       -4.275560   -0.035348   -1.011976
     18          6           0       -2.935634    0.050628   -0.668632
     19          7           0       -4.937610   -0.256779    0.204529
     20          6           0       -4.021013   -0.298979    1.218135
     21          7           0       -2.777837   -0.114772    0.727692
     22          1           0        5.258194   -3.607330   -2.167278
     23          1           0        4.293523   -2.122914   -2.058611
     24          1           0        3.570230   -3.615981   -2.695158
     25          1           0        4.583628   -3.227283    0.210927
     26          1           0        3.865139   -4.707781   -0.403764
     27          1           0        2.737157   -1.410184    1.309210
     28          1           0        1.220347   -4.376100   -1.277194
     29          1           0       -0.786607   -3.059361   -0.396454
     30          1           0        2.950349    2.846686   -2.846177
     31          1           0        4.315175    3.980615   -2.852340
     32          1           0        2.691007    4.559558   -2.453568
     33          1           0        4.397870    2.587744   -0.779641
     34          1           0        4.150554    4.278720   -0.375370
     35          1           0        2.355467    0.810537    0.069415
     36          1           0        1.587046    4.947780    0.338928
     37          1           0       -0.346230    3.757240    1.506387
     38          1           0       -3.433071    1.160263   -3.433232
     39          1           0       -3.343403   -0.611510   -3.618607
     40          1           0       -4.596818    0.311882   -4.458108
     41          1           0       -5.602140   -0.831813   -2.487234
     42          1           0       -5.688255    0.917185   -2.303044
     43          1           0       -2.100974    0.228562   -1.328935
     44          1           0       -5.940562   -0.366468    0.312317
     45          1           0       -4.283600   -0.459288    2.252402
     46          8           0       -0.456019   -0.350184    4.039540
     47          1           0       -0.351366   -1.219951    4.477093
     48          1           0       -0.460645    0.347513    4.726037
     49         20           0       -0.534228   -0.041993    1.669140
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810457      0.1333092      0.1080372
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.9189481379 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12409 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000657   -0.000095    0.000217 Ang=  -0.08 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944120     A.U. after    8 cycles
            NFock=  8  Conv=0.75D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12409 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000008904   -0.000007199    0.000011120
      3        6          -0.000033539    0.000030684   -0.000023262
      4        6           0.000020936   -0.000001872    0.000021843
      5        7           0.000023522   -0.000013013    0.000007195
      6        6           0.000005265    0.000012968    0.000015733
      7        7          -0.000073543   -0.000039244   -0.000027212
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000007743    0.000026400   -0.000006272
     10        6          -0.000040044   -0.000077810    0.000027330
     11        6           0.000014144    0.000037442   -0.000002780
     12        7           0.000050190    0.000024163   -0.000022015
     13        6          -0.000024930    0.000019158   -0.000011283
     14        7          -0.000011356   -0.000022234    0.000053137
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000005609   -0.000000978    0.000004498
     17        6           0.000018930   -0.000016902   -0.000018588
     18        6          -0.000005640    0.000011739   -0.000010374
     19        7          -0.000003781    0.000004902    0.000021744
     20        6          -0.000009903    0.000013962   -0.000020296
     21        7          -0.000008043   -0.000012317    0.000020469
     22        1          -0.000001240    0.000001055   -0.000000208
     23        1          -0.000000733    0.000000614   -0.000000809
     24        1           0.000000141    0.000000811   -0.000002268
     25        1          -0.000002398   -0.000006697    0.000001394
     26        1           0.000004579   -0.000000885    0.000001825
     27        1           0.000003353   -0.000002011   -0.000003948
     28        1          -0.000006536   -0.000002553   -0.000001855
     29        1          -0.000000540   -0.000001908   -0.000004392
     30        1          -0.000001125   -0.000000480   -0.000000958
     31        1          -0.000000629   -0.000000638    0.000000768
     32        1          -0.000000925   -0.000001459   -0.000000435
     33        1          -0.000004207    0.000005090    0.000002241
     34        1           0.000002209   -0.000000211   -0.000002876
     35        1           0.000002199   -0.000002772   -0.000005637
     36        1          -0.000014269   -0.000000109   -0.000000818
     37        1           0.000008801   -0.000004234    0.000006419
     38        1           0.000002242    0.000000553    0.000000824
     39        1           0.000001561    0.000000310   -0.000001852
     40        1           0.000001259    0.000001668    0.000000125
     41        1           0.000004416    0.000003660   -0.000002557
     42        1          -0.000002747    0.000003590    0.000002694
     43        1           0.000002465   -0.000001875    0.000001993
     44        1          -0.000001720   -0.000003686   -0.000003058
     45        1           0.000002015   -0.000000685    0.000000069
     46        8           0.000019272   -0.000057194    0.000050875
     47        1           0.000002595    0.000007133   -0.000017963
     48        1          -0.000005786    0.000007896    0.000019727
     49       20           0.000054098    0.000068572   -0.000087321
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000087321 RMS     0.000019854

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000049140 RMS     0.000010711
 Search for a local minimum.
 Step number  53 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   42   43   44   45   46
                                                     47   48   49   50   51
                                                     52   53
 DE= -4.80D-07 DEPred=-2.04D-07 R= 2.36D+00
 Trust test= 2.36D+00 RLast= 3.34D-02 DXMaxT set to 2.15D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00012   0.00074   0.00108   0.00229   0.00230
     Eigenvalues ---    0.00231   0.00275   0.00344   0.00382   0.00452
     Eigenvalues ---    0.00769   0.01216   0.01434   0.01483   0.01606
     Eigenvalues ---    0.01708   0.01804   0.01864   0.01884   0.01936
     Eigenvalues ---    0.01997   0.02054   0.02157   0.02266   0.02390
     Eigenvalues ---    0.02477   0.02909   0.03679   0.03706   0.03831
     Eigenvalues ---    0.04008   0.04055   0.04123   0.04239   0.04476
     Eigenvalues ---    0.04775   0.05109   0.05324   0.05332   0.05340
     Eigenvalues ---    0.05353   0.05376   0.05402   0.05546   0.05550
     Eigenvalues ---    0.05569   0.06495   0.08239   0.08836   0.09451
     Eigenvalues ---    0.09456   0.09515   0.10740   0.11262   0.12113
     Eigenvalues ---    0.12832   0.12899   0.13088   0.13313   0.15328
     Eigenvalues ---    0.15870   0.15985   0.15985   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16004   0.16006
     Eigenvalues ---    0.16008   0.16009   0.16018   0.16033   0.16051
     Eigenvalues ---    0.16079   0.16203   0.16447   0.17261   0.20506
     Eigenvalues ---    0.20700   0.22074   0.22760   0.23151   0.23323
     Eigenvalues ---    0.23448   0.23966   0.24413   0.24615   0.24870
     Eigenvalues ---    0.27056   0.27446   0.27585   0.28101   0.31932
     Eigenvalues ---    0.31993   0.32462   0.33711   0.33721   0.33779
     Eigenvalues ---    0.33795   0.33874   0.33911   0.34021   0.34027
     Eigenvalues ---    0.34094   0.34100   0.34115   0.34210   0.34239
     Eigenvalues ---    0.34320   0.34548   0.35725   0.36138   0.36243
     Eigenvalues ---    0.36325   0.36359   0.36410   0.39306   0.39615
     Eigenvalues ---    0.40367   0.42551   0.42941   0.43145   0.45336
     Eigenvalues ---    0.45428   0.45530   0.45580   0.45872   0.46780
     Eigenvalues ---    0.49065   0.49400   0.50126   0.52413   0.52943
     Eigenvalues ---    0.54361   0.54797   0.565221000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    53   52   51   50   49
 RFO step:  Lambda=-9.53237934D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    3.21253   -2.92278   -0.35319    1.40763   -0.34418
 Iteration  1 RMS(Cart)=  0.00692755 RMS(Int)=  0.00003019
 Iteration  2 RMS(Cart)=  0.00003713 RMS(Int)=  0.00000231
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000231
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00001   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93571   0.00000  -0.00002   0.00001  -0.00001   2.93570
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00001   0.00000   0.00000   2.07181
    R4        2.07390   0.00000   0.00000   0.00000   0.00000   2.07390
    R5        2.84032   0.00000  -0.00002   0.00002   0.00000   2.84031
    R6        2.07020   0.00000   0.00001   0.00000   0.00000   2.07020
    R7        2.07600   0.00000   0.00000   0.00000   0.00000   2.07600
    R8        2.61981   0.00000   0.00002  -0.00001   0.00001   2.61982
    R9        2.64865   0.00002  -0.00002   0.00002   0.00000   2.64865
   R10        2.66964  -0.00001   0.00002   0.00000   0.00001   2.66965
   R11        2.04002   0.00000   0.00000   0.00000  -0.00001   2.04001
   R12        2.58344  -0.00001   0.00000   0.00001   0.00000   2.58345
   R13        1.91690   0.00000   0.00001  -0.00001   0.00000   1.91690
   R14        2.55057   0.00000   0.00002  -0.00001   0.00001   2.55058
   R15        2.03922   0.00000   0.00000   0.00000   0.00001   2.03923
   R16        4.60589   0.00004   0.00046   0.00000   0.00046   4.60635
   R17        2.93410   0.00000   0.00002   0.00000   0.00002   2.93412
   R18        2.07170   0.00000   0.00001   0.00000   0.00000   2.07171
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07336   0.00000  -0.00002   0.00000  -0.00002   2.07335
   R21        2.84213   0.00000   0.00004   0.00002   0.00005   2.84218
   R22        2.07080   0.00000   0.00001   0.00000   0.00001   2.07081
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07592
   R24        2.61817  -0.00001   0.00005  -0.00004   0.00001   2.61819
   R25        2.64824   0.00004  -0.00002   0.00003   0.00001   2.64825
   R26        2.67196   0.00000  -0.00001   0.00001   0.00000   2.67195
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58419  -0.00002  -0.00001  -0.00001  -0.00002   2.58417
   R29        1.91711   0.00000   0.00000  -0.00001   0.00000   1.91711
   R30        2.54977   0.00001   0.00002   0.00000   0.00002   2.54979
   R31        2.03902   0.00000   0.00000   0.00001   0.00000   2.03903
   R32        4.60793   0.00002   0.00053  -0.00017   0.00036   4.60829
   R33        2.91642   0.00000  -0.00003   0.00002  -0.00001   2.91641
   R34        2.07318   0.00000   0.00000   0.00000   0.00000   2.07319
   R35        2.07323   0.00000   0.00000   0.00000   0.00000   2.07323
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84528   0.00000   0.00001   0.00000   0.00000   2.84529
   R38        2.07807   0.00000   0.00000   0.00000   0.00000   2.07807
   R39        2.07810   0.00000   0.00000   0.00000   0.00000   2.07810
   R40        2.61894   0.00001   0.00001  -0.00001   0.00001   2.61895
   R41        2.65049  -0.00001  -0.00008   0.00003  -0.00005   2.65044
   R42        2.67380  -0.00001  -0.00002   0.00001  -0.00001   2.67379
   R43        2.03908   0.00000   0.00001   0.00000   0.00001   2.03909
   R44        2.58370   0.00001   0.00006  -0.00003   0.00003   2.58373
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54935   0.00000  -0.00003   0.00001  -0.00002   2.54933
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.60000  -0.00001  -0.00026  -0.00004  -0.00030   4.59970
   R49        1.85048   0.00000   0.00003  -0.00001   0.00002   1.85051
   R50        1.84969  -0.00001   0.00000  -0.00004  -0.00004   1.84965
   R51        4.51953  -0.00005  -0.00039  -0.00006  -0.00045   4.51908
    A1        1.91701   0.00000   0.00000   0.00001   0.00001   1.91702
    A2        1.94067   0.00000   0.00002  -0.00002   0.00000   1.94067
    A3        1.95264   0.00000   0.00002  -0.00002   0.00001   1.95265
    A4        1.88605   0.00000  -0.00002   0.00001  -0.00001   1.88604
    A5        1.87682   0.00000  -0.00002   0.00002   0.00000   1.87682
    A6        1.88826   0.00000  -0.00002   0.00001   0.00000   1.88826
    A7        1.96808  -0.00001  -0.00003   0.00000  -0.00003   1.96806
    A8        1.91051   0.00000   0.00002  -0.00003   0.00000   1.91051
    A9        1.91256   0.00001   0.00001  -0.00001   0.00000   1.91255
   A10        1.89227   0.00001  -0.00002   0.00004   0.00002   1.89229
   A11        1.92022   0.00000   0.00001   0.00000   0.00001   1.92023
   A12        1.85676   0.00000   0.00000   0.00000   0.00000   1.85676
   A13        2.30519   0.00003  -0.00003   0.00005   0.00002   2.30522
   A14        2.15158  -0.00003  -0.00001  -0.00002  -0.00002   2.15156
   A15        1.82523   0.00000   0.00003  -0.00004   0.00000   1.82523
   A16        1.92330   0.00000  -0.00002   0.00002   0.00000   1.92330
   A17        2.22250   0.00000   0.00005   0.00001   0.00006   2.22256
   A18        2.13716   0.00000  -0.00002  -0.00003  -0.00006   2.13710
   A19        1.90796   0.00000  -0.00003   0.00004   0.00001   1.90797
   A20        2.18355   0.00000   0.00004  -0.00004   0.00000   2.18355
   A21        2.19162   0.00001  -0.00001   0.00000  -0.00001   2.19161
   A22        1.92191   0.00000   0.00004  -0.00004   0.00000   1.92191
   A23        2.15884   0.00000  -0.00007   0.00003  -0.00004   2.15880
   A24        2.20243   0.00000   0.00004   0.00000   0.00004   2.20247
   A25        1.84634   0.00001  -0.00002   0.00002   0.00000   1.84634
   A26        2.17923   0.00002  -0.00013  -0.00001  -0.00014   2.17909
   A27        2.24615  -0.00003   0.00003  -0.00005  -0.00001   2.24613
   A28        1.93983   0.00000   0.00000  -0.00001  -0.00001   1.93983
   A29        1.91744   0.00000  -0.00001   0.00002   0.00000   1.91745
   A30        1.95078   0.00000  -0.00006  -0.00001  -0.00007   1.95071
   A31        1.88709   0.00000   0.00000   0.00000   0.00000   1.88709
   A32        1.88770   0.00000  -0.00001   0.00001  -0.00001   1.88769
   A33        1.87879   0.00000   0.00009   0.00000   0.00009   1.87888
   A34        1.97585   0.00000   0.00002  -0.00002   0.00000   1.97586
   A35        1.90729   0.00000   0.00001  -0.00001   0.00000   1.90729
   A36        1.91254   0.00001  -0.00002  -0.00001  -0.00003   1.91250
   A37        1.89087   0.00001   0.00010   0.00004   0.00014   1.89102
   A38        1.91770   0.00000  -0.00011   0.00001  -0.00010   1.91760
   A39        1.85558   0.00000   0.00000  -0.00001  -0.00001   1.85556
   A40        2.29902   0.00005   0.00014   0.00003   0.00016   2.29919
   A41        2.15859  -0.00004  -0.00016   0.00001  -0.00015   2.15844
   A42        1.82502  -0.00001   0.00002  -0.00005  -0.00002   1.82500
   A43        1.92401   0.00001  -0.00002   0.00001   0.00000   1.92401
   A44        2.22333   0.00000   0.00002   0.00002   0.00004   2.22337
   A45        2.13576  -0.00001  -0.00001  -0.00003  -0.00004   2.13572
   A46        1.90830   0.00000  -0.00003   0.00007   0.00003   1.90834
   A47        2.18450  -0.00001   0.00002  -0.00006  -0.00003   2.18446
   A48        2.19035   0.00001   0.00001  -0.00001   0.00000   2.19035
   A49        1.92210   0.00000   0.00004  -0.00007  -0.00003   1.92207
   A50        2.15527   0.00000  -0.00007   0.00005  -0.00002   2.15525
   A51        2.20582  -0.00001   0.00003   0.00002   0.00005   2.20587
   A52        1.84535   0.00000  -0.00002   0.00004   0.00002   1.84537
   A53        2.08346   0.00002   0.00046   0.00007   0.00052   2.08398
   A54        2.35293  -0.00002  -0.00037  -0.00011  -0.00048   2.35245
   A55        1.94544   0.00000   0.00002  -0.00001   0.00002   1.94546
   A56        1.94529   0.00000   0.00000   0.00000   0.00000   1.94528
   A57        1.91750   0.00000   0.00002  -0.00001   0.00001   1.91751
   A58        1.89830   0.00000   0.00000   0.00001   0.00001   1.89831
   A59        1.87653   0.00000  -0.00003  -0.00001  -0.00004   1.87649
   A60        1.87826   0.00000  -0.00001   0.00002   0.00001   1.87827
   A61        1.97172   0.00000  -0.00003   0.00000  -0.00003   1.97169
   A62        1.90889   0.00000  -0.00001   0.00002   0.00001   1.90890
   A63        1.90820   0.00000   0.00006  -0.00004   0.00002   1.90821
   A64        1.90758   0.00000  -0.00002   0.00003   0.00000   1.90758
   A65        1.90735   0.00000   0.00001  -0.00001   0.00000   1.90735
   A66        1.85656   0.00000   0.00000   0.00000   0.00000   1.85656
   A67        2.30731  -0.00002  -0.00011   0.00002  -0.00008   2.30723
   A68        2.15107   0.00002   0.00010  -0.00002   0.00008   2.15115
   A69        1.82481   0.00000   0.00000   0.00000   0.00000   1.82481
   A70        1.92310   0.00000  -0.00001   0.00000  -0.00001   1.92310
   A71        2.22244   0.00000  -0.00010   0.00003  -0.00007   2.22238
   A72        2.13756   0.00000   0.00010  -0.00003   0.00008   2.13764
   A73        1.90862   0.00000   0.00002  -0.00001   0.00001   1.90863
   A74        2.18435   0.00000   0.00008  -0.00003   0.00005   2.18439
   A75        2.19022  -0.00001  -0.00010   0.00004  -0.00006   2.19016
   A76        1.92203   0.00000  -0.00004   0.00002  -0.00002   1.92201
   A77        2.15559   0.00000  -0.00004   0.00003  -0.00001   2.15558
   A78        2.20557   0.00000   0.00008  -0.00004   0.00003   2.20560
   A79        1.84623   0.00000   0.00002  -0.00001   0.00001   1.84624
   A80        2.07256   0.00001  -0.00051   0.00007  -0.00044   2.07212
   A81        2.36433  -0.00002   0.00047  -0.00006   0.00041   2.36474
   A82        1.89677   0.00000  -0.00004   0.00006   0.00002   1.89679
   A83        2.16617   0.00003  -0.00233  -0.00013  -0.00246   2.16371
   A84        2.21820  -0.00003   0.00241   0.00005   0.00246   2.22067
   A85        1.81790  -0.00003  -0.00074   0.00018  -0.00055   1.81735
   A86        1.86045   0.00003   0.00189   0.00007   0.00195   1.86240
   A87        1.86320  -0.00003  -0.00768  -0.00160  -0.00927   1.85392
   A88        1.96712  -0.00001   0.00104  -0.00005   0.00098   1.96810
   A89        1.94795   0.00005   0.00450   0.00091   0.00541   1.95336
   A90        1.99282  -0.00002   0.00011   0.00031   0.00040   1.99322
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    D2        1.01785   0.00000   0.00006  -0.00002   0.00004   1.01789
    D3       -1.01218   0.00000   0.00004   0.00000   0.00005  -1.01213
    D4        1.03905   0.00000   0.00004   0.00002   0.00006   1.03910
    D5       -1.06893   0.00000   0.00007  -0.00002   0.00005  -1.06888
    D6       -3.09896   0.00000   0.00005   0.00001   0.00005  -3.09890
    D7       -1.07448   0.00000   0.00003   0.00003   0.00006  -1.07443
    D8        3.10073   0.00000   0.00006  -0.00001   0.00005   3.10078
    D9        1.07070   0.00000   0.00004   0.00002   0.00005   1.07075
   D10       -1.82325   0.00001  -0.00050   0.00061   0.00011  -1.82314
   D11        1.25753   0.00001  -0.00058   0.00066   0.00008   1.25761
   D12        0.29511   0.00001  -0.00050   0.00061   0.00011   0.29522
   D13       -2.90729   0.00000  -0.00058   0.00065   0.00007  -2.90722
   D14        2.31903   0.00001  -0.00051   0.00063   0.00013   2.31916
   D15       -0.88337   0.00000  -0.00058   0.00067   0.00009  -0.88328
   D16        3.08220  -0.00001  -0.00005   0.00005   0.00000   3.08220
   D17       -0.08179   0.00000   0.00017  -0.00003   0.00014  -0.08165
   D18       -0.00687   0.00000   0.00002   0.00002   0.00003  -0.00684
   D19        3.11232   0.00000   0.00024  -0.00007   0.00017   3.11249
   D20       -3.09219   0.00001  -0.00006   0.00011   0.00005  -3.09213
   D21        0.05954   0.00000   0.00011   0.00000   0.00011   0.05964
   D22        0.00278   0.00000  -0.00012   0.00014   0.00003   0.00281
   D23       -3.12868   0.00000   0.00005   0.00003   0.00008  -3.12860
   D24        0.00845   0.00000   0.00009  -0.00017  -0.00008   0.00838
   D25       -2.98274   0.00002   0.00083   0.00007   0.00091  -2.98183
   D26       -3.11204   0.00000  -0.00012  -0.00009  -0.00021  -3.11225
   D27        0.17995   0.00001   0.00062   0.00015   0.00077   0.18073
   D28        0.00248   0.00000   0.00018  -0.00026  -0.00008   0.00240
   D29       -3.13603   0.00000   0.00013  -0.00004   0.00010  -3.13594
   D30        3.13388   0.00000   0.00002  -0.00015  -0.00013   3.13375
   D31       -0.00463   0.00000  -0.00003   0.00007   0.00004  -0.00459
   D32       -0.00657   0.00000  -0.00016   0.00026   0.00009  -0.00647
   D33        2.97684  -0.00001  -0.00097   0.00001  -0.00096   2.97589
   D34        3.13185   0.00000  -0.00011   0.00003  -0.00009   3.13176
   D35       -0.16793  -0.00001  -0.00091  -0.00022  -0.00113  -0.16906
   D36        0.78632   0.00000  -0.00336  -0.00025  -0.00360   0.78272
   D37        2.86991  -0.00001  -0.00166  -0.00019  -0.00185   2.86806
   D38       -1.27669  -0.00003  -0.00468  -0.00066  -0.00535  -1.28204
   D39       -2.16947   0.00002  -0.00243   0.00004  -0.00238  -2.17185
   D40       -0.08588   0.00001  -0.00073   0.00010  -0.00063  -0.08652
   D41        2.05070  -0.00001  -0.00375  -0.00037  -0.00413   2.04657
   D42       -1.04052   0.00000  -0.00030  -0.00006  -0.00036  -1.04088
   D43        1.06857   0.00000  -0.00015  -0.00002  -0.00018   1.06839
   D44        3.09533   0.00000  -0.00016  -0.00005  -0.00021   3.09512
   D45       -3.12834   0.00000  -0.00030  -0.00006  -0.00035  -3.12870
   D46       -1.01926   0.00000  -0.00014  -0.00003  -0.00017  -1.01943
   D47        1.00750   0.00000  -0.00015  -0.00005  -0.00021   1.00730
   D48        1.07041   0.00000  -0.00036  -0.00006  -0.00042   1.06999
   D49       -3.10369   0.00000  -0.00021  -0.00003  -0.00024  -3.10393
   D50       -1.07693   0.00000  -0.00021  -0.00006  -0.00027  -1.07720
   D51        1.70569  -0.00001  -0.00280  -0.00044  -0.00325   1.70244
   D52       -1.39436  -0.00001  -0.00282  -0.00032  -0.00315  -1.39751
   D53       -0.41266   0.00000  -0.00291  -0.00045  -0.00335  -0.41601
   D54        2.77047   0.00000  -0.00293  -0.00032  -0.00325   2.76723
   D55       -2.43301   0.00000  -0.00290  -0.00046  -0.00336  -2.43637
   D56        0.75013   0.00000  -0.00292  -0.00034  -0.00326   0.74687
   D57       -3.10609   0.00000  -0.00003   0.00005   0.00001  -3.10608
   D58        0.02090   0.00000   0.00016   0.00012   0.00028   0.02118
   D59       -0.00022   0.00000  -0.00002  -0.00006  -0.00008  -0.00029
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   D61        3.11053   0.00000   0.00007  -0.00004   0.00002   3.11055
   D62       -0.03922   0.00000  -0.00047   0.00007  -0.00040  -0.03962
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   D65       -0.00061   0.00000  -0.00002   0.00005   0.00003  -0.00058
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   D67       -3.12847   0.00000  -0.00020  -0.00003  -0.00023  -3.12869
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   D72        0.00728   0.00001   0.00050  -0.00012   0.00037   0.00765
   D73        0.00122   0.00000   0.00005  -0.00002   0.00003   0.00125
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   D76        0.06149  -0.00001  -0.00150   0.00013  -0.00137   0.06011
   D77       -0.09941   0.00001   0.00575   0.00025   0.00600  -0.09341
   D78       -2.10905  -0.00001   0.00345   0.00009   0.00355  -2.10550
   D79        1.90447  -0.00002  -0.00157  -0.00109  -0.00267   1.90180
   D80        2.97504   0.00001   0.00742   0.00009   0.00750   2.98254
   D81        0.96540   0.00000   0.00512  -0.00007   0.00505   0.97045
   D82       -1.30426  -0.00001   0.00009  -0.00126  -0.00117  -1.30544
   D83       -1.06346   0.00000  -0.00005  -0.00002  -0.00007  -1.06353
   D84        3.09094   0.00000   0.00001  -0.00007  -0.00006   3.09088
   D85        1.06454   0.00000  -0.00001  -0.00006  -0.00007   1.06446
   D86        1.06116   0.00000  -0.00003  -0.00002  -0.00005   1.06111
   D87       -1.06763   0.00000   0.00003  -0.00007  -0.00004  -1.06767
   D88       -3.09403   0.00000   0.00000  -0.00006  -0.00005  -3.09408
   D89        3.14148   0.00000  -0.00003   0.00000  -0.00004   3.14144
   D90        1.01269   0.00000   0.00003  -0.00005  -0.00003   1.01266
   D91       -1.01371   0.00000   0.00000  -0.00004  -0.00004  -1.01376
   D92        0.05374   0.00001   0.00058   0.00050   0.00108   0.05482
   D93       -3.09056   0.00001   0.00076   0.00029   0.00104  -3.08951
   D94        2.18327   0.00001   0.00053   0.00055   0.00107   2.18434
   D95       -0.96103   0.00000   0.00071   0.00033   0.00104  -0.95999
   D96       -2.07473   0.00001   0.00052   0.00055   0.00107  -2.07366
   D97        1.06415   0.00001   0.00070   0.00034   0.00104   1.06520
   D98        3.13961   0.00000  -0.00004   0.00014   0.00010   3.13971
   D99        0.01092   0.00000   0.00021  -0.00014   0.00007   0.01098
   D100       0.00036   0.00000  -0.00020   0.00033   0.00013   0.00049
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   D108       3.12921   0.00000  -0.00004  -0.00003  -0.00007   3.12915
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   D110       0.00025   0.00000  -0.00001   0.00006   0.00005   0.00030
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   D113       0.00300   0.00000   0.00020  -0.00003   0.00017   0.00317
   D114      -0.00002   0.00000  -0.00011   0.00014   0.00003   0.00001
   D115      -3.12816   0.00000   0.00131   0.00001   0.00132  -3.12685
   D116       3.14052   0.00000  -0.00026   0.00011  -0.00015   3.14037
   D117       0.01237   0.00000   0.00116  -0.00003   0.00113   0.01351
   D118      -1.08381   0.00001   0.00059  -0.00013   0.00046  -1.08335
   D119       0.90002  -0.00002   0.00135   0.00010   0.00145   0.90148
   D120      -3.13659   0.00003   0.00877   0.00163   0.01040  -3.12619
   D121       2.04302   0.00001  -0.00096   0.00002  -0.00095   2.04207
   D122      -2.25633  -0.00001  -0.00020   0.00025   0.00005  -2.25629
   D123      -0.00975   0.00003   0.00722   0.00177   0.00899  -0.00076
   D124      -0.46048  -0.00002   0.01468   0.00299   0.01766  -0.44282
   D125      -2.43625   0.00001   0.01762   0.00321   0.02084  -2.41540
   D126       1.59072   0.00000   0.01199   0.00219   0.01418   1.60489
   D127       2.60459  -0.00002   0.01556   0.00265   0.01819   2.62278
   D128       0.62882   0.00001   0.01849   0.00287   0.02138   0.65020
   D129      -1.62740  -0.00001   0.01286   0.00185   0.01471  -1.61269
         Item               Value     Threshold  Converged?
 Maximum Force            0.000049     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.057822     0.001800     NO 
 RMS     Displacement     0.006931     0.001200     NO 
 Predicted change in Energy=-9.257079D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.343020   -3.171074    1.613599
      3          6           0       -2.088603   -2.771737    0.888296
      4          6           0       -1.841539   -1.812311   -0.081462
      5          7           0       -0.832022   -3.329624    1.160811
      6          6           0        0.112347   -2.718184    0.384106
      7          7           0       -0.463646   -1.775222   -0.390991
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.696631    3.822795    1.344652
     10          6           0       -1.708233    3.293132    0.342359
     11          6           0       -1.360667    2.000668   -0.015831
     12          7           0       -0.871746    4.109981   -0.430271
     13          6           0       -0.067821    3.325732   -1.210444
     14          7           0       -0.333603    2.021819   -0.987382
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873229   -0.039646    1.071050
     17          6           0        4.865461   -0.175944   -0.039283
     18          6           0        3.489445   -0.014192   -0.072473
     19          7           0        5.211278   -0.523484   -1.353352
     20          6           0        4.082275   -0.563807   -2.123482
     21          7           0        3.000593   -0.257573   -1.377754
     22          1           0       -4.322099   -2.951682    3.552842
     23          1           0       -3.325589   -1.553752    3.107169
     24          1           0       -2.560836   -3.052639    3.678205
     25          1           0       -4.202853   -2.777222    1.060704
     26          1           0       -3.447238   -4.264688    1.610645
     27          1           0       -2.563004   -1.177784   -0.573643
     28          1           0       -0.656850   -4.076652    1.824307
     29          1           0        1.160653   -2.973403    0.404197
     30          1           0       -1.554198    3.344644    3.163132
     31          1           0       -2.813711    4.573526    3.391303
     32          1           0       -1.299630    5.003861    2.582189
     33          1           0       -3.460087    3.055352    1.514941
     34          1           0       -3.221476    4.693018    0.927496
     35          1           0       -1.772141    1.080930    0.369689
     36          1           0       -0.870905    5.124379   -0.416554
     37          1           0        0.665164    3.721368   -1.896346
     38          1           0        4.679948    1.230381    2.408092
     39          1           0        4.537586   -0.514708    2.748689
     40          1           0        6.001847    0.367298    3.203092
     41          1           0        6.453635   -0.970216    1.151263
     42          1           0        6.591476    0.752523    0.814363
     43          1           0        2.843696    0.266893    0.745040
     44          1           0        6.153419   -0.713199   -1.678842
     45          1           0        4.086393   -0.809658   -3.174148
     46          8           0       -0.045002   -0.559109   -4.032861
     47          1           0       -0.309888   -1.446966   -4.349828
     48          1           0       -0.151888    0.080306   -4.766182
     49         20           0        0.606613   -0.083383   -1.781673
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553505   0.000000
     3  C    2.545435   1.503030   0.000000
     4  C    3.612054   2.640818   1.386351   0.000000
     5  N    3.262738   2.556417   1.401605   2.205585   0.000000
     6  C    4.413187   3.695447   2.258596   2.203413   1.367100
     7  N    4.616330   3.775921   2.295670   1.412718   2.227096
     8  C    6.995964   7.571070   7.211740   6.635606   7.788908
     9  C    6.733658   7.028823   6.638208   5.875321   7.393758
    10  C    6.751218   6.787823   6.101259   5.124738   6.730416
    11  C    5.938359   5.773359   4.911535   3.843742   5.484156
    12  N    8.017282   7.956027   7.111778   6.011298   7.607946
    13  C    8.065806   7.804527   6.757765   5.551591   7.106379
    14  N    6.901017   6.541241   5.438416   4.218426   5.788014
    15  C    9.117364   9.274699   8.075628   7.789026   7.166407
    16  C    9.824621   9.748818   8.419530   7.999267   7.469432
    17  C    9.158190   8.892805   7.480477   6.903862   6.621725
    18  C    8.006019   7.713062   6.296169   5.626073   5.584636
    19  N    9.900202   9.433374   7.960395   7.281552   7.121581
    20  C    9.334104   8.711982   7.212869   6.389066   6.525844
    21  N    8.143385   7.594611   6.111948   5.248221   5.529082
    22  H    1.095147   2.183436   3.481479   4.545274   4.247975
    23  H    1.096354   2.201541   2.817272   3.526561   3.627659
    24  H    1.097461   2.210981   2.843502   4.023792   3.066397
    25  H    2.178915   1.095502   2.121276   2.794889   3.417261
    26  H    2.182700   1.098573   2.143964   3.384620   2.813547
    27  H    4.019321   3.060336   2.214273   1.079527   3.261141
    28  H    3.323489   2.842531   2.151473   3.187897   1.014379
    29  H    5.281972   4.667419   3.291304   3.255327   2.161044
    30  H    6.266529   6.932208   6.547562   6.099519   7.005475
    31  H    7.250981   7.963619   7.793825   7.333767   8.447602
    32  H    7.946162   8.481931   7.996978   7.338180   8.466755
    33  H    5.913666   6.228308   6.019021   5.372369   6.913758
    34  H    7.650737   7.894900   7.550331   6.726182   8.374169
    35  H    4.881354   4.700480   3.900274   2.929026   4.578502
    36  H    8.883963   8.890861   8.095311   7.012280   8.599986
    37  H    9.038255   8.711545   7.582735   6.340265   7.829704
    38  H    8.973233   9.185426   8.008746   7.614831   7.261624
    39  H    8.210544   8.393370   7.243039   7.098363   6.267201
    40  H    9.859342  10.117959   8.981492   8.778251   8.033674
    41  H   10.163773  10.051467   8.734097   8.428442   7.658179
    42  H   10.779266  10.711097   9.368545   8.859831   8.478931
    43  H    7.260612   7.130882   5.794943   5.192073   5.159332
    44  H   10.831299  10.347158   8.874610   8.226726   7.981585
    45  H    9.912216   9.148496   7.647468   6.760946   7.023738
    46  O    8.126981   7.041435   5.769733   4.517921   5.938803
    47  H    8.126177   6.909046   5.688303   4.549548   5.846723
    48  H    8.910074   7.839414   6.622548   5.327619   6.871641
    49  Ca   6.789684   6.054858   4.649749   3.445773   4.611503
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349711   0.000000
     8  C    7.615954   6.918534   0.000000
     9  C    7.183133   6.271879   1.552669   0.000000
    10  C    6.281096   5.270199   2.552130   1.504017   0.000000
    11  C    4.959564   3.899068   3.566949   2.637397   1.385484
    12  N    6.946616   5.899466   3.345319   2.561841   1.401395
    13  C    6.253316   5.181497   4.470895   3.699491   2.259029
    14  N    4.954541   3.845792   4.616824   3.777009   2.296530
    15  C    6.272940   6.677538   8.270198   8.747648   7.845643
    16  C    6.390166   6.730957   9.133217   9.404032   8.313661
    17  C    5.406878   5.575013   8.631222   8.665473   7.442687
    18  C    4.350268   4.339310   7.494110   7.416080   6.174652
    19  N    5.816749   5.890480   9.565236   9.418301   8.082179
    20  C    5.166204   5.013427   9.143413   8.787707   7.381485
    21  N    4.183386   3.908697   7.876958   7.517929   6.143235
    22  H    5.455247   5.641413   7.561362   7.308337   7.492476
    23  H    4.537662   4.525140   5.916539   5.692918   5.809673
    24  H    4.255451   4.752721   7.344648   7.261921   7.219668
    25  H    4.368321   4.134379   7.492722   6.775659   6.602147
    26  H    4.070223   4.371019   8.657101   8.126595   7.858329
    27  H    3.232277   2.190342   6.324524   5.357565   4.643144
    28  H    2.123978   3.200228   8.446318   8.172640   7.590474
    29  H    1.079113   2.169403   8.193591   7.870921   6.892299
    30  H    6.874462   6.327251   1.096301   2.200148   2.825445
    31  H    8.412733   7.754686   1.095313   2.183137   3.486768
    32  H    8.152007   7.449471   1.097168   2.208626   2.847874
    33  H    6.882935   5.995471   2.176048   1.095824   2.121434
    34  H    8.144664   7.154170   2.181896   1.098530   2.142889
    35  H    4.240845   3.232397   3.910194   3.053368   2.213294
    36  H    7.944408   6.911657   3.454952   2.851183   2.151867
    37  H    6.853750   5.809716   5.359092   4.670763   3.290623
    38  H    6.367940   6.582179   7.361556   7.890846   7.023607
    39  H    5.479899   6.038113   8.102699   8.550974   7.700670
    40  H    7.221710   7.701326   8.931646   9.542420   8.728667
    41  H    6.622375   7.132696  10.072858  10.331395   9.243730
    42  H    7.362747   7.590594   9.492473   9.796771   8.692678
    43  H    4.062170   4.049607   6.577923   6.610537   5.480906
    44  H    6.691059   6.824368  10.518200  10.394236   9.052155
    45  H    5.665393   5.420437   9.864099   9.374891   7.923155
    46  O    4.918939   3.862307   8.489610   7.426295   6.062066
    47  H    4.919798   3.975398   9.203626   8.117513   6.814728
    48  H    5.867438   4.762612   8.739710   7.604225   6.232307
    49  Ca   3.446313   2.437575   6.748860   5.995294   4.612036
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204542   0.000000
    13  C    2.203258   1.367484   0.000000
    14  N    1.413937   2.227193   1.349291   0.000000
    15  C    7.236207   7.750741   7.113537   6.757727   0.000000
    16  C    7.594303   8.060277   7.199101   6.856497   1.543296
    17  C    6.595669   7.171999   6.162030   5.723576   2.542116
    18  C    5.252281   6.013053   5.010410   4.426974   3.064915
    19  N    7.165944   7.702224   6.534965   6.112136   3.873035
    20  C    6.375291   7.018090   5.760681   5.241771   4.775441
    21  N    5.096575   5.913397   4.720512   4.057695   4.447946
    22  H    6.784635   8.811198   8.955094   7.826714  10.142300
    23  H    5.123275   7.114260   7.284518   6.205001   8.772195
    24  H    6.373556   8.428269   8.414133   7.244197   8.561040
    25  H    5.662613   7.794411   7.713797   6.495887  10.007384
    26  H    6.801021   8.996309   8.774593   7.480952   9.826763
    27  H    3.443737   5.553500   5.187785   3.921591   8.476790
    28  H    6.388684   8.494131   8.021968   6.723202   7.346061
    29  H    5.592392   7.416286   6.617802   5.396437   5.589229
    30  H    3.456809   3.736847   4.619290   4.523989   7.476821
    31  H    4.509934   4.311673   5.502089   5.642253   9.165023
    32  H    3.971473   3.171280   4.326376   4.750538   8.058018
    33  H    2.804137   3.405231   4.359851   4.135784   9.165708
    34  H    3.406057   2.775733   4.047938   4.375142   9.649969
    35  H    1.078821   3.259723   3.231202   2.190047   7.341082
    36  H    3.187164   1.014491   2.123755   3.200064   8.293699
    37  H    3.255939   2.159280   1.079007   2.170764   7.170572
    38  H    6.554218   6.868021   6.326580   6.106661   1.097083
    39  H    6.982769   7.794511   7.185644   6.642340   1.097105
    40  H    8.199754   8.628747   8.066752   7.774023   1.094528
    41  H    8.441065   9.053776   8.158567   7.719629   2.171840
    42  H    8.092198   8.277761   7.420747   7.267332   2.171344
    43  H    4.611026   5.473133   4.653745   4.021975   2.921608
    44  H    8.160402   8.612487   7.432105   7.073888   4.332705
    45  H    6.895169   7.504322   6.181834   5.686438   5.827037
    46  O    4.941656   5.955045   4.801931   4.002427   8.386430
    47  H    5.636829   6.823362   5.717777   4.831054   8.926007
    48  H    5.264482   5.962936   4.814887   4.252273   8.990628
    49  Ca   3.366252   4.647164   3.521822   2.438602   6.265783
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505660   0.000000
    18  C    2.643997   1.385888   0.000000
    19  N    2.559297   1.402551   2.205615   0.000000
    20  C    3.699635   2.260023   2.204578   1.367251   0.000000
    21  N    3.781027   2.296932   1.414909   2.226753   1.349046
    22  H   10.889627  10.247894   9.099010  10.993278  10.419026
    23  H    9.542356   8.882107   7.676266   9.686888   9.122289
    24  H    9.327853   8.788912   7.739874   9.597862   9.164321
    25  H   10.441354   9.497944   8.251659   9.976616   9.147764
    26  H   10.247597   9.409625   8.307658   9.886950   9.183343
    27  H    8.670087   7.514740   6.183628   7.840632   6.851182
    28  H    7.714062   7.013160   6.106810   7.560255   7.098199
    29  H    5.591064   4.663480   3.795710   5.049618   4.553151
    30  H    8.425965   7.991371   6.869443   9.007369   8.659913
    31  H   10.105833   9.658989   8.530807  10.625051  10.215658
    32  H    8.897775   8.468225   7.427201   9.403825   9.061300
    33  H    9.843111   9.064857   7.761313   9.809574   9.122700
    34  H   10.253408   9.488941   8.257979  10.174748   9.501971
    35  H    7.758819   6.767920   5.392502   7.369610   6.572309
    36  H    8.623426   7.819313   6.748033   8.352778   7.733243
    37  H    7.076341   6.023306   5.025682   6.243457   5.485522
    38  H    2.196490   2.828747   3.019845   4.184114   4.910345
    39  H    2.196383   2.827552   3.050913   4.157003   4.893646
    40  H    2.174339   3.478431   4.145723   4.709530   5.737954
    41  H    1.099666   2.137888   3.346331   2.831274   4.063554
    42  H    1.099681   2.137730   3.316161   2.869168   4.081636
    43  H    3.062404   2.213323   1.079040   3.260887   3.233042
    44  H    2.845010   2.153052   3.188383   1.014675   2.123596
    45  H    4.669840   3.291795   3.257223   2.159296   1.079054
    46  O    7.832318   6.340988   5.336097   5.899959   4.547545
    47  H    8.342506   6.854235   5.897757   6.349407   5.002767
    48  H    8.389857   6.898045   5.941308   6.385571   5.032581
    49  Ca   5.989757   4.602421   3.352145   4.645437   3.525318
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229887   0.000000
    23  H    7.862264   1.773658   0.000000
    24  H    8.019015   1.768602   1.776961   0.000000
    25  H    8.011513   2.501081   2.540569   3.102158   0.000000
    26  H    8.158555   2.502298   3.098960   2.555303   1.756686
    27  H    5.696227   4.823796   3.777733   4.646859   2.813965
    28  H    6.181864   4.205644   3.890107   2.847930   3.853018
    29  H    3.733156   6.322579   5.426586   4.957307   5.407096
    30  H    7.371684   6.888895   5.209150   6.496449   6.993770
    31  H    8.938096   7.676594   6.155184   7.635748   7.835490
    32  H    7.864843   8.565521   6.883488   8.227945   8.443273
    33  H    7.815596   6.401607   4.878230   6.541859   5.897199
    34  H    8.278688   8.157528   6.616944   8.246093   7.535604
    35  H    5.255867   5.735565   4.104698   5.353009   4.612071
    36  H    6.699091   9.637925   7.939744   9.299814   8.701693
    37  H    4.642751   9.954699   8.293863   9.347185   8.641378
    38  H    4.400780   9.991845   8.504630   8.508020   9.837708
    39  H    4.410895   9.223856   7.939625   7.595571   9.184963
    40  H    5.511999  10.849968   9.523691   9.232618  10.890993
    41  H    4.339041  11.216516   9.989961   9.590757  10.808988
    42  H    4.326674  11.845950  10.436669  10.317251  11.359460
    43  H    2.192244   8.342158   6.852335   6.987970   7.682457
    44  H    3.199775  11.921317  10.651950  10.493292  10.909522
    45  H    2.170436  10.979226   9.744029   9.806700   9.514036
    46  O    4.051687   9.031105   7.920328   8.485733   6.939176
    47  H    4.605124   8.989673   8.044419   8.490835   6.796957
    48  H    4.640447   9.787226   8.644778   9.323414   7.650386
    49  Ca   2.434057   7.808738   6.443988   6.975635   6.202164
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.883550   0.000000
    28  H    2.804866   4.217467   0.000000
    29  H    4.935138   4.248063   2.556793   0.000000
    30  H    7.993481   5.952607   7.594295   7.409443   0.000000
    31  H    9.038038   6.990080   9.051691   9.037395   1.774426
    32  H    9.563582   7.054652   9.134728   8.627477   1.776317
    33  H    7.320677   4.804829   7.669376   7.676644   2.536264
    34  H    8.986554   6.095352   9.180887   8.845954   3.097741
    35  H    5.737731   2.572378   5.473613   5.004006   3.602113
    36  H    9.944928   6.527261   9.472394   8.388976   4.055675
    37  H    9.643025   6.014341   8.740715   7.096334   5.537671
    38  H    9.842909   8.194532   7.548962   5.837194   6.626067
    39  H    8.894656   7.867397   6.365854   4.790146   7.223309
    40  H   10.643138   9.487237   8.123299   6.513928   8.121575
    41  H   10.444705   9.182492   7.788577   5.708461   9.316170
    42  H   11.250877   9.458179   8.768076   6.598833   8.864976
    43  H    7.801304   5.749646   5.681992   3.667196   5.887375
    44  H   10.752042   8.798485   8.364487   5.863044   9.965849
    45  H    9.570113   7.149309   7.626018   5.103557   9.446459
    46  O    7.560138   4.323111   6.859584   5.193256   8.324618
    47  H    7.301354   4.405516   6.719791   5.205118   8.997355
    48  H    8.390604   4.997365   7.808319   6.146602   8.688866
    49  Ca   6.739795   3.564200   5.526810   3.665679   6.393087
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769829   0.000000
    33  H    2.498677   3.098915   0.000000
    34  H    2.500179   2.555019   1.756125   0.000000
    35  H    4.734263   4.528555   2.838857   3.931781   0.000000
    36  H    4.310186   3.031631   3.836066   2.741847   4.216620
    37  H    6.386547   5.055935   5.394270   4.901445   4.248209
    38  H    8.264276   7.072822   8.389780   8.752972   6.768078
    39  H    8.963518   8.034638   8.844786   9.520514   6.929527
    40  H    9.769434   8.671493   9.980164  10.438384   8.304958
    41  H   11.028806   9.891929  10.706042  11.212942   8.513603
    42  H   10.473692   9.136117  10.335751  10.575175   8.381866
    43  H    7.586570   6.555999   6.935844   7.510671   4.702073
    44  H   11.578655  10.314509  10.808410  11.131434   8.380326
    45  H   10.940532   9.794981   9.688922  10.025362   7.103205
    46  O    9.440758   8.733819   7.450184   7.891765   5.005515
    47  H   10.121293   9.520799   8.036799   8.603889   5.549981
    48  H    9.686016   8.919488   7.697246   7.944650   5.477558
    49  Ca   7.755327   6.968292   6.103881   6.693868   3.412104
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.552985   0.000000
    38  H    7.345327   6.391533   0.000000
    39  H    8.430293   7.383518   1.783706   0.000000
    40  H    9.108588   8.107665   1.767584   1.768750   0.000000
    41  H    9.656657   8.050172   3.093253   2.535843   2.490595
    42  H    8.735870   7.161226   2.534218   3.092888   2.490399
    43  H    6.224366   4.863775   2.658171   2.737658   4.003251
    44  H    9.220185   7.059294   4.759375   4.717345   5.002372
    45  H    8.209258   5.819603   5.972894   5.947315   6.761906
    46  O    6.786886   4.836477   8.186166   8.184834   9.475317
    47  H    7.679059   5.803617   8.816810   8.646158  10.008804
    48  H    6.699173   4.707533   8.725796   8.877978  10.072743
    49  Ca   5.582776   3.806929   5.989338   6.013549   7.359317
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760776   0.000000
    43  H    3.837593   3.779748   0.000000
    44  H    2.857565   2.925116   4.217825   0.000000
    45  H    4.933436   4.962264   4.250093   2.553006   0.000000
    46  O    8.323247   8.322187   5.644041   6.632162   4.227125
    47  H    8.731239   8.895811   6.232182   7.031850   4.595179
    48  H    8.930436   8.778799   6.275501   7.065282   4.614069
    49  Ca   6.601231   6.576985   3.392862   5.583395   3.817765
                   46         47         48         49
    46  O    0.000000
    47  H    0.979246   0.000000
    48  H    0.978793   1.590872   0.000000
    49  Ca   2.391394   3.048730   3.083734   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.260434   -3.207405   -1.950578
      2          6           0        3.847497   -3.610057   -0.508103
      3          6           0        2.493399   -3.083853   -0.122583
      4          6           0        2.102528   -2.038313    0.699630
      5          7           0        1.294826   -3.589015   -0.644820
      6          6           0        0.245574   -2.865323   -0.150550
      7          7           0        0.696951   -1.898441    0.675960
      8          6           0        3.381105    3.722408   -2.335268
      9          6           0        3.674154    3.408636   -0.843138
     10          6           0        2.446446    3.016977   -0.067638
     11          6           0        1.931861    1.778754    0.281032
     12          7           0        1.517991    3.938633    0.434789
     13          6           0        0.501379    3.265542    1.054033
     14          7           0        0.714259    1.935066    0.982623
     15          6           0       -4.028660    0.247539   -3.525574
     16          6           0       -4.991958    0.074469   -2.332315
     17          6           0       -4.277690   -0.030901   -1.011054
     18          6           0       -2.937653    0.054301   -0.667941
     19          7           0       -4.939517   -0.253289    0.205366
     20          6           0       -4.022688   -0.296920    1.218724
     21          7           0       -2.779576   -0.112678    0.728160
     22          1           0        5.257560   -3.600670   -2.175145
     23          1           0        4.291383   -2.117404   -2.064296
     24          1           0        3.569124   -3.610694   -2.701490
     25          1           0        4.584732   -3.223398    0.204010
     26          1           0        3.867360   -4.704177   -0.411310
     27          1           0        2.737077   -1.409035    1.305216
     28          1           0        1.221450   -4.374919   -1.281951
     29          1           0       -0.786240   -3.061184   -0.398507
     30          1           0        2.945815    2.854216   -2.843836
     31          1           0        4.311208    3.987469   -2.849429
     32          1           0        2.688171    4.565937   -2.445174
     33          1           0        4.397608    2.587891   -0.781313
     34          1           0        4.152377    4.277767   -0.371245
     35          1           0        2.351639    0.809492    0.061551
     36          1           0        1.595097    4.947172    0.356725
     37          1           0       -0.337825    3.755239    1.523275
     38          1           0       -3.434232    1.164858   -3.431912
     39          1           0       -3.346803   -0.606949   -3.618096
     40          1           0       -4.599220    0.318404   -4.456934
     41          1           0       -5.605621   -0.824942   -2.486406
     42          1           0       -5.689463    0.924072   -2.301331
     43          1           0       -2.103139    0.232683   -1.328316
     44          1           0       -5.942480   -0.362711    0.313335
     45          1           0       -4.285091   -0.458379    2.252858
     46          8           0       -0.452646   -0.376595    4.034505
     47          1           0       -0.333466   -1.250288    4.460392
     48          1           0       -0.469459    0.311612    4.730295
     49         20           0       -0.535265   -0.043817    1.667820
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810988      0.1332631      0.1080061
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8677842559 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001153   -0.000181    0.000077 Ang=  -0.13 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944180     A.U. after    8 cycles
            NFock=  8  Conv=0.94D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007808   -0.000007739    0.000006932
      3        6          -0.000027832    0.000024225   -0.000024569
      4        6           0.000020906    0.000000672    0.000013048
      5        7           0.000022928   -0.000016510    0.000011933
      6        6          -0.000005121   -0.000000010    0.000003716
      7        7          -0.000039329   -0.000019680   -0.000002846
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000004929    0.000019886   -0.000010033
     10        6          -0.000023109   -0.000060044    0.000024637
     11        6           0.000006007    0.000027354   -0.000005424
     12        7           0.000038335    0.000029248   -0.000027506
     13        6          -0.000026564    0.000019141    0.000007198
     14        7           0.000009535   -0.000034356    0.000033282
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000002589   -0.000001631   -0.000003791
     17        6           0.000010020    0.000000586   -0.000004325
     18        6           0.000009225    0.000000499   -0.000004914
     19        7          -0.000010610   -0.000006829   -0.000002148
     20        6           0.000005701    0.000009253   -0.000013875
     21        7          -0.000015464   -0.000007906    0.000033967
     22        1          -0.000000952    0.000000685   -0.000000878
     23        1          -0.000000852   -0.000000091   -0.000001195
     24        1          -0.000000380    0.000000507   -0.000002521
     25        1          -0.000001148   -0.000006111    0.000001350
     26        1           0.000005252   -0.000000425    0.000001936
     27        1           0.000003655    0.000000427   -0.000003190
     28        1          -0.000006396   -0.000001179    0.000000620
     29        1          -0.000000701    0.000001053   -0.000002413
     30        1          -0.000001481    0.000000063   -0.000001014
     31        1          -0.000000148    0.000000470    0.000001197
     32        1          -0.000001265   -0.000000023    0.000000693
     33        1          -0.000000494    0.000003052    0.000001782
     34        1          -0.000000544   -0.000001656   -0.000002241
     35        1           0.000003171   -0.000004127   -0.000008006
     36        1          -0.000008934    0.000001239    0.000004329
     37        1           0.000005544   -0.000004349    0.000004657
     38        1           0.000002533   -0.000000029   -0.000000509
     39        1           0.000001514    0.000000448   -0.000002318
     40        1           0.000001913    0.000001387   -0.000000944
     41        1           0.000003377    0.000003757   -0.000002623
     42        1          -0.000001978    0.000004339    0.000003792
     43        1          -0.000000447   -0.000003383   -0.000000230
     44        1          -0.000000183   -0.000003404    0.000001843
     45        1          -0.000001079    0.000000809   -0.000000061
     46        8           0.000025216   -0.000056400    0.000031395
     47        1           0.000004906    0.000005153   -0.000005211
     48        1          -0.000007295    0.000017351    0.000011958
     49       20          -0.000006448    0.000066035   -0.000081239
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000081239 RMS     0.000015963

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000045353 RMS     0.000008483
 Search for a local minimum.
 Step number  54 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54
 DE= -5.94D-07 DEPred=-9.26D-08 R= 6.41D+00
 Trust test= 6.41D+00 RLast= 5.07D-02 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00012   0.00073   0.00110   0.00229   0.00230
     Eigenvalues ---    0.00231   0.00291   0.00328   0.00359   0.00429
     Eigenvalues ---    0.00768   0.01172   0.01430   0.01471   0.01583
     Eigenvalues ---    0.01677   0.01790   0.01853   0.01875   0.01936
     Eigenvalues ---    0.01957   0.02047   0.02056   0.02257   0.02366
     Eigenvalues ---    0.02427   0.02912   0.03630   0.03722   0.03824
     Eigenvalues ---    0.04010   0.04060   0.04107   0.04251   0.04479
     Eigenvalues ---    0.04776   0.05145   0.05323   0.05332   0.05341
     Eigenvalues ---    0.05351   0.05374   0.05401   0.05546   0.05550
     Eigenvalues ---    0.05569   0.06413   0.06827   0.08793   0.09420
     Eigenvalues ---    0.09451   0.09501   0.10764   0.11191   0.11840
     Eigenvalues ---    0.12850   0.12894   0.13010   0.13215   0.15314
     Eigenvalues ---    0.15788   0.15985   0.15986   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16005   0.16006
     Eigenvalues ---    0.16009   0.16010   0.16018   0.16026   0.16049
     Eigenvalues ---    0.16076   0.16147   0.16469   0.17368   0.20215
     Eigenvalues ---    0.20606   0.22075   0.22655   0.22843   0.23329
     Eigenvalues ---    0.23437   0.23910   0.24261   0.24443   0.24779
     Eigenvalues ---    0.25745   0.27412   0.27447   0.28073   0.31934
     Eigenvalues ---    0.31998   0.32468   0.33711   0.33721   0.33778
     Eigenvalues ---    0.33795   0.33874   0.33909   0.34021   0.34027
     Eigenvalues ---    0.34094   0.34100   0.34115   0.34211   0.34238
     Eigenvalues ---    0.34321   0.34548   0.35725   0.36138   0.36243
     Eigenvalues ---    0.36325   0.36359   0.36411   0.39304   0.39391
     Eigenvalues ---    0.40351   0.42510   0.42766   0.43038   0.45321
     Eigenvalues ---    0.45422   0.45501   0.45580   0.45731   0.46672
     Eigenvalues ---    0.49091   0.49267   0.49898   0.52427   0.52947
     Eigenvalues ---    0.54348   0.54828   0.565971000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    54   53   52   51   50
 RFO step:  Lambda=-6.32175494D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.13836   -1.62766   -0.36706    1.33270   -0.47634
 Iteration  1 RMS(Cart)=  0.00496792 RMS(Int)=  0.00001455
 Iteration  2 RMS(Cart)=  0.00001906 RMS(Int)=  0.00000123
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000123
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417  -0.00001   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93570   0.00000   0.00000   0.00001   0.00001   2.93571
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07390   0.00000   0.00000   0.00000  -0.00001   2.07389
    R5        2.84031   0.00000   0.00001  -0.00002  -0.00001   2.84030
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    R8        2.61982   0.00000  -0.00001   0.00002   0.00001   2.61984
    R9        2.64865   0.00001   0.00005  -0.00001   0.00004   2.64869
   R10        2.66965  -0.00001  -0.00001  -0.00003  -0.00003   2.66962
   R11        2.04001   0.00000  -0.00001   0.00000   0.00000   2.04001
   R12        2.58345  -0.00001  -0.00001   0.00000  -0.00001   2.58343
   R13        1.91690   0.00000   0.00000   0.00001   0.00000   1.91690
   R14        2.55058   0.00000   0.00001   0.00001   0.00002   2.55060
   R15        2.03923   0.00000   0.00001  -0.00001   0.00000   2.03923
   R16        4.60635   0.00002   0.00057  -0.00002   0.00056   4.60690
   R17        2.93412   0.00000   0.00001   0.00002   0.00003   2.93415
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   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07335   0.00000  -0.00001   0.00000  -0.00001   2.07333
   R21        2.84218   0.00000   0.00004  -0.00002   0.00002   2.84220
   R22        2.07081   0.00000   0.00000   0.00000   0.00000   2.07081
   R23        2.07592   0.00000   0.00000   0.00000   0.00000   2.07592
   R24        2.61819  -0.00001  -0.00004   0.00003  -0.00001   2.61818
   R25        2.64825   0.00003   0.00011  -0.00001   0.00010   2.64835
   R26        2.67195  -0.00001   0.00000  -0.00003  -0.00003   2.67192
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58417  -0.00002  -0.00006  -0.00001  -0.00007   2.58410
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   R30        2.54979   0.00001   0.00003   0.00003   0.00005   2.54984
   R31        2.03903   0.00000   0.00001  -0.00001   0.00000   2.03903
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   R33        2.91641   0.00000   0.00001   0.00001   0.00001   2.91642
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    A4        1.88604   0.00000  -0.00001   0.00000  -0.00001   1.88603
    A5        1.87682   0.00000   0.00003   0.00001   0.00004   1.87686
    A6        1.88826   0.00000   0.00000   0.00001   0.00001   1.88827
    A7        1.96806  -0.00001  -0.00003  -0.00003  -0.00006   1.96799
    A8        1.91051   0.00000  -0.00001   0.00001   0.00000   1.91051
    A9        1.91255   0.00001  -0.00001   0.00001   0.00001   1.91256
   A10        1.89229   0.00001   0.00010   0.00000   0.00011   1.89240
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   A12        1.85676   0.00000  -0.00001   0.00001   0.00000   1.85676
   A13        2.30522   0.00003   0.00018  -0.00001   0.00018   2.30539
   A14        2.15156  -0.00003  -0.00016  -0.00004  -0.00019   2.15136
   A15        1.82523   0.00000  -0.00003   0.00004   0.00001   1.82524
   A16        1.92330   0.00000   0.00001  -0.00002   0.00000   1.92330
   A17        2.22256   0.00001   0.00006   0.00002   0.00008   2.22264
   A18        2.13710   0.00000  -0.00007   0.00000  -0.00007   2.13703
   A19        1.90797  -0.00001   0.00002  -0.00005  -0.00003   1.90794
   A20        2.18355   0.00000  -0.00005   0.00002  -0.00004   2.18352
   A21        2.19161   0.00001   0.00003   0.00003   0.00007   2.19168
   A22        1.92191   0.00000  -0.00002   0.00004   0.00002   1.92193
   A23        2.15880   0.00000   0.00001  -0.00002  -0.00002   2.15879
   A24        2.20247   0.00000   0.00001  -0.00002   0.00000   2.20247
   A25        1.84634   0.00000   0.00001  -0.00001   0.00000   1.84634
   A26        2.17909   0.00001   0.00009   0.00001   0.00010   2.17919
   A27        2.24613  -0.00002  -0.00025   0.00000  -0.00025   2.24588
   A28        1.93983   0.00000  -0.00002   0.00001  -0.00002   1.93981
   A29        1.91745   0.00000   0.00001   0.00000   0.00001   1.91745
   A30        1.95071   0.00000  -0.00004   0.00001  -0.00004   1.95067
   A31        1.88709   0.00000  -0.00001   0.00000  -0.00001   1.88708
   A32        1.88769   0.00000   0.00000   0.00000   0.00001   1.88770
   A33        1.87888   0.00000   0.00006  -0.00001   0.00005   1.87893
   A34        1.97586   0.00000  -0.00004   0.00000  -0.00004   1.97582
   A35        1.90729   0.00000  -0.00001   0.00001   0.00000   1.90729
   A36        1.91250   0.00001   0.00000   0.00001   0.00001   1.91252
   A37        1.89102   0.00000   0.00017  -0.00004   0.00013   1.89115
   A38        1.91760   0.00000  -0.00010   0.00002  -0.00008   1.91752
   A39        1.85556   0.00000  -0.00003   0.00001  -0.00002   1.85554
   A40        2.29919   0.00003   0.00033  -0.00005   0.00029   2.29947
   A41        2.15844  -0.00003  -0.00028  -0.00001  -0.00029   2.15815
   A42        1.82500   0.00000  -0.00005   0.00005   0.00000   1.82500
   A43        1.92401   0.00001   0.00002  -0.00001   0.00001   1.92402
   A44        2.22337   0.00001   0.00006   0.00003   0.00009   2.22346
   A45        2.13572  -0.00001  -0.00008  -0.00002  -0.00010   2.13561
   A46        1.90834  -0.00001   0.00005  -0.00008  -0.00003   1.90830
   A47        2.18446   0.00000  -0.00010   0.00003  -0.00007   2.18439
   A48        2.19035   0.00001   0.00005   0.00005   0.00010   2.19045
   A49        1.92207   0.00001  -0.00004   0.00008   0.00004   1.92210
   A50        2.15525   0.00000   0.00004  -0.00004   0.00000   2.15525
   A51        2.20587  -0.00001   0.00000  -0.00004  -0.00003   2.20584
   A52        1.84537   0.00000   0.00003  -0.00004  -0.00002   1.84535
   A53        2.08398   0.00001   0.00057   0.00010   0.00066   2.08464
   A54        2.35245   0.00000  -0.00057  -0.00005  -0.00061   2.35184
   A55        1.94546   0.00000   0.00001  -0.00001   0.00000   1.94546
   A56        1.94528   0.00000   0.00000  -0.00001  -0.00001   1.94527
   A57        1.91751   0.00000  -0.00001   0.00000  -0.00001   1.91750
   A58        1.89831   0.00000   0.00002   0.00000   0.00002   1.89833
   A59        1.87649   0.00000  -0.00004  -0.00001  -0.00004   1.87645
   A60        1.87827   0.00000   0.00002   0.00002   0.00004   1.87830
   A61        1.97169   0.00000  -0.00004   0.00001  -0.00003   1.97166
   A62        1.90890   0.00000   0.00003  -0.00001   0.00002   1.90892
   A63        1.90821   0.00000   0.00000  -0.00001  -0.00002   1.90820
   A64        1.90758   0.00000   0.00002   0.00000   0.00002   1.90760
   A65        1.90735   0.00000   0.00000   0.00002   0.00001   1.90737
   A66        1.85656   0.00000   0.00000   0.00000   0.00000   1.85656
   A67        2.30723  -0.00001  -0.00010   0.00002  -0.00008   2.30714
   A68        2.15115   0.00001   0.00009   0.00000   0.00009   2.15123
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   A70        1.92310   0.00000   0.00000   0.00000   0.00000   1.92310
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   A72        2.13764   0.00000   0.00005  -0.00002   0.00003   2.13767
   A73        1.90863   0.00000  -0.00001   0.00003   0.00002   1.90865
   A74        2.18439   0.00000   0.00004  -0.00004   0.00001   2.18440
   A75        2.19016   0.00000  -0.00003   0.00001  -0.00002   2.19014
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   A77        2.15558   0.00000  -0.00002   0.00002   0.00001   2.15559
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   A81        2.36474  -0.00003   0.00015  -0.00007   0.00008   2.36482
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   A87        1.85392  -0.00001  -0.00648  -0.00092  -0.00740   1.84652
   A88        1.96810  -0.00001   0.00042  -0.00006   0.00036   1.96846
   A89        1.95336   0.00005   0.00373   0.00067   0.00440   1.95775
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   D92        0.05482   0.00000   0.00147   0.00053   0.00200   0.05682
   D93       -3.08951   0.00001   0.00137   0.00064   0.00200  -3.08751
   D94        2.18434   0.00000   0.00149   0.00053   0.00202   2.18636
   D95       -0.95999   0.00001   0.00139   0.00063   0.00202  -0.95798
   D96       -2.07366   0.00001   0.00150   0.00053   0.00203  -2.07162
   D97        1.06520   0.00001   0.00140   0.00063   0.00203   1.06723
   D98        3.13971   0.00000   0.00002  -0.00011  -0.00009   3.13962
   D99        0.01098   0.00000  -0.00006  -0.00004  -0.00010   0.01089
   D100       0.00049   0.00000   0.00011  -0.00020  -0.00009   0.00039
   D101      -3.12824   0.00000   0.00003  -0.00012  -0.00010  -3.12834
   D102      -3.13997   0.00000  -0.00001   0.00010   0.00008  -3.13989
   D103      -0.00005   0.00000   0.00010   0.00001   0.00011   0.00006
   D104      -0.00048   0.00000  -0.00009   0.00017   0.00008  -0.00040
   D105       3.13944   0.00000   0.00002   0.00009   0.00011   3.13955
   D106      -0.00032   0.00000  -0.00009   0.00016   0.00007  -0.00025
   D107       3.12949   0.00000  -0.00059   0.00004  -0.00055   3.12894
   D108       3.12915   0.00000  -0.00001   0.00008   0.00007   3.12922
   D109      -0.02423   0.00000  -0.00052  -0.00003  -0.00055  -0.02478
   D110       0.00030   0.00000   0.00004  -0.00008  -0.00004   0.00026
   D111      -3.14010   0.00000   0.00015  -0.00009   0.00006  -3.14004
   D112      -3.13962   0.00000  -0.00007   0.00000  -0.00007  -3.13969
   D113       0.00317   0.00000   0.00004  -0.00001   0.00003   0.00320
   D114       0.00001   0.00000   0.00002  -0.00004  -0.00002  -0.00001
   D115      -3.12685   0.00000   0.00066   0.00010   0.00076  -3.12608
   D116       3.14037   0.00000  -0.00008  -0.00004  -0.00012   3.14024
   D117       0.01351   0.00000   0.00056   0.00011   0.00066   0.01417
   D118      -1.08335   0.00000  -0.00011  -0.00040  -0.00051  -1.08386
   D119       0.90148  -0.00001   0.00062  -0.00030   0.00032   0.90180
   D120      -3.12619   0.00002   0.00677   0.00071   0.00748  -3.11870
   D121       2.04207   0.00001  -0.00081  -0.00056  -0.00137   2.04071
   D122      -2.25629  -0.00001  -0.00008  -0.00046  -0.00054  -2.25682
   D123      -0.00076   0.00002   0.00607   0.00055   0.00662   0.00586
   D124      -0.44282   0.00000   0.01061   0.00114   0.01174  -0.43108
   D125      -2.41540   0.00000   0.01266   0.00117   0.01384  -2.40156
   D126       1.60489  -0.00001   0.00821   0.00053   0.00873   1.61363
   D127       2.62278  -0.00001   0.01083   0.00109   0.01191   2.63470
   D128       0.65020   0.00000   0.01289   0.00112   0.01401   0.66421
   D129      -1.61269  -0.00001   0.00843   0.00048   0.00890  -1.60379
         Item               Value     Threshold  Converged?
 Maximum Force            0.000045     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.045003     0.001800     NO 
 RMS     Displacement     0.004969     0.001200     NO 
 Predicted change in Energy=-1.655396D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.343340   -3.172431    1.614070
      3          6           0       -2.089268   -2.773328    0.888055
      4          6           0       -1.842234   -1.813653   -0.081475
      5          7           0       -0.832800   -3.331924    1.159754
      6          6           0        0.111433   -2.720684    0.382736
      7          7           0       -0.464507   -1.777153   -0.391727
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.697850    3.822187    1.345394
     10          6           0       -1.710335    3.291866    0.342564
     11          6           0       -1.361446    1.999309   -0.013990
     12          7           0       -0.876142    4.108654   -0.432696
     13          6           0       -0.072307    3.324243   -1.212739
     14          7           0       -0.335862    2.020295   -0.987083
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873504   -0.036953    1.070544
     17          6           0        4.865699   -0.173890   -0.039674
     18          6           0        3.489624   -0.012629   -0.072682
     19          7           0        5.211420   -0.521608   -1.353712
     20          6           0        4.082331   -0.562408   -2.123689
     21          7           0        3.000661   -0.256361   -1.377853
     22          1           0       -4.321763   -2.951689    3.553498
     23          1           0       -3.326135   -1.553691    3.106093
     24          1           0       -2.560376   -3.051647    3.678232
     25          1           0       -4.203535   -2.779452    1.061122
     26          1           0       -3.447103   -4.266090    1.612171
     27          1           0       -2.563573   -1.178504   -0.573034
     28          1           0       -0.657704   -4.079327    1.822851
     29          1           0        1.159610   -2.976489    0.402115
     30          1           0       -1.554184    3.344732    3.163283
     31          1           0       -2.813023    4.574258    3.391682
     32          1           0       -1.299397    5.003464    2.581056
     33          1           0       -3.461373    3.055051    1.516750
     34          1           0       -3.222819    4.692299    0.928166
     35          1           0       -1.771107    1.079572    0.373466
     36          1           0       -0.876926    5.123077   -0.420764
     37          1           0        0.659134    3.719756   -1.900357
     38          1           0        4.678270    1.229450    2.409294
     39          1           0        4.539074   -0.516288    2.747928
     40          1           0        6.001868    0.367844    3.203010
     41          1           0        6.455666   -0.966520    1.149588
     42          1           0        6.590209    0.756844    0.814570
     43          1           0        2.843922    0.268340    0.744910
     44          1           0        6.153562   -0.711159   -1.679299
     45          1           0        4.086368   -0.808532   -3.174291
     46          8           0       -0.048525   -0.575720   -4.027319
     47          1           0       -0.320886   -1.464751   -4.334511
     48          1           0       -0.149846    0.056491   -4.767642
     49         20           0        0.606535   -0.084171   -1.780930
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553511   0.000000
     3  C    2.545382   1.503022   0.000000
     4  C    3.611458   2.640921   1.386359   0.000000
     5  N    3.263232   2.556296   1.401628   2.205618   0.000000
     6  C    4.413339   3.695363   2.258584   2.203409   1.367094
     7  N    4.615973   3.775936   2.295660   1.412700   2.227115
     8  C    6.995964   7.572380   7.213345   6.636808   7.791221
     9  C    6.732759   7.029476   6.639304   5.876285   7.395551
    10  C    6.749500   6.787530   6.101453   5.124796   6.731453
    11  C    5.936072   5.772813   4.911362   3.843747   5.484449
    12  N    8.015849   7.955534   7.111803   6.010858   7.609203
    13  C    8.064079   7.803671   6.757355   5.550710   7.107153
    14  N    6.898811   6.540284   5.437775   4.217635   5.788100
    15  C    9.117364   9.275457   8.076878   7.790022   7.168411
    16  C    9.825699   9.750736   8.421804   8.001027   7.472570
    17  C    9.159092   8.894629   7.482601   6.905573   6.624552
    18  C    8.006768   7.714847   6.298294   5.627830   5.587482
    19  N    9.900889   9.434962   7.962149   7.282995   7.123762
    20  C    9.334576   8.713417   7.214388   6.390362   6.527612
    21  N    8.143848   7.596144   6.113660   5.249704   5.531180
    22  H    1.095147   2.183443   3.481441   4.544911   4.248229
    23  H    1.096356   2.201533   2.817276   3.525638   3.628645
    24  H    1.097456   2.210970   2.843324   4.022903   3.066888
    25  H    2.178919   1.095500   2.121347   2.795359   3.417134
    26  H    2.182711   1.098572   2.143921   3.385038   2.812815
    27  H    4.018389   3.060589   2.214320   1.079525   3.261188
    28  H    3.324487   2.842303   2.151476   3.187922   1.014381
    29  H    5.282319   4.667310   3.291294   3.255321   2.161029
    30  H    6.266620   6.933582   6.549324   6.100850   7.008014
    31  H    7.251780   7.965697   7.796089   7.335575   8.450473
    32  H    7.945911   8.482807   7.998040   7.338721   8.468559
    33  H    5.912915   6.229360   6.020626   5.374031   6.915944
    34  H    7.649830   7.895503   7.551301   6.727021   8.375797
    35  H    4.878566   4.700058   3.900112   2.929639   4.578206
    36  H    8.882779   8.890399   8.095431   7.011787   8.601570
    37  H    9.036627   8.710524   7.582156   6.339069   7.830474
    38  H    8.971234   9.184507   8.008494   7.614551   7.262188
    39  H    8.211600   8.394830   7.244879   7.099984   6.269539
    40  H    9.859528  10.118853   8.982898   8.779334   8.035910
    41  H   10.166666  10.054963   8.737782   8.431387   7.662699
    42  H   10.779414  10.712319   9.370210   8.860951   8.481640
    43  H    7.261428   7.132780   5.797292   5.194003   5.162584
    44  H   10.831990  10.348685   8.876265   8.228080   7.983600
    45  H    9.912497   9.149698   7.648631   6.761961   7.024931
    46  O    8.116429   7.030219   5.758039   4.507722   5.926000
    47  H    8.105406   6.887453   5.666988   4.530403   5.825405
    48  H    8.904838   7.832661   6.614843   5.321821   6.861618
    49  Ca   6.788809   6.055153   4.649989   3.446118   4.611638
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349722   0.000000
     8  C    7.618386   6.920337   0.000000
     9  C    7.185259   6.273597   1.552683   0.000000
    10  C    6.282612   5.271264   2.552117   1.504025   0.000000
    11  C    4.960353   3.899853   3.566239   2.637571   1.385481
    12  N    6.948388   5.900326   3.346088   2.561696   1.401446
    13  C    6.254634   5.181904   4.471214   3.699387   2.259016
    14  N    4.955135   3.845986   4.616470   3.777069   2.296526
    15  C    6.275328   6.679177   8.270198   8.748413   7.846960
    16  C    6.393509   6.733269   9.132293   9.404074   8.314181
    17  C    5.409957   5.577229   8.630494   8.665698   7.443239
    18  C    4.353520   4.341714   7.493439   7.416305   6.175086
    19  N    5.819026   5.892195   9.564569   9.418614   8.082737
    20  C    5.168012   5.014881   9.142829   8.788063   7.381925
    21  N    4.185714   3.910581   7.876365   7.518221   6.143553
    22  H    5.455302   5.641166   7.561342   7.307409   7.490770
    23  H    4.538217   4.524775   5.916524   5.691650   5.807523
    24  H    4.255395   4.752006   7.343639   7.260209   7.217299
    25  H    4.368364   4.134694   7.494905   6.777133   6.602520
    26  H    4.069763   4.371074   8.658259   8.127286   7.858178
    27  H    3.232254   2.190281   6.324869   5.357733   4.642256
    28  H    2.124009   3.200263   8.448953   8.174600   7.591691
    29  H    1.079114   2.169411   8.196472   7.873485   6.894375
    30  H    6.877136   6.329234   1.096302   2.200149   2.825533
    31  H    8.415603   7.756941   1.095314   2.183156   3.486770
    32  H    8.153865   7.450586   1.097161   2.208607   2.847680
    33  H    6.885495   5.997806   2.176059   1.095824   2.121539
    34  H    8.146597   7.155712   2.181916   1.098529   2.142837
    35  H    4.240989   3.233203   3.909103   3.053757   2.213344
    36  H    7.946512   6.912605   3.456365   2.850858   2.151877
    37  H    6.855053   5.809866   5.359634   4.670624   3.290618
    38  H    6.369184   6.582821   7.360352   7.890584   7.024188
    39  H    5.482472   6.040119   8.104824   8.553510   7.703436
    40  H    7.224277   7.703061   8.931426   9.542972   8.729841
    41  H    6.626797   7.135935  10.072930  10.332323   9.244929
    42  H    7.365746   7.592451   9.489706   9.795209   8.691844
    43  H    4.065948   4.052368   6.577262   6.610721   5.481318
    44  H    6.693094   6.825908  10.517548  10.394589   9.052791
    45  H    5.666469   5.421380   9.863596   9.375325   7.923592
    46  O    4.906632   3.851495   8.493730   7.431457   6.067595
    47  H    4.900682   3.957749   9.200782   8.115602   6.814030
    48  H    5.857248   4.754987   8.752671   7.618529   6.246357
    49  Ca   3.446415   2.437869   6.748837   5.996039   4.612455
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204580   0.000000
    13  C    2.203254   1.367449   0.000000
    14  N    1.413921   2.227216   1.349320   0.000000
    15  C    7.235970   7.754441   7.117415   6.759042   0.000000
    16  C    7.593885   8.062475   7.201645   6.857283   1.543303
    17  C    6.595513   7.173798   6.164164   5.724358   2.542096
    18  C    5.252068   6.014523   5.012165   4.427556   3.064836
    19  N    7.166063   7.703636   6.536683   6.112940   3.872999
    20  C    6.375573   7.018884   5.761676   5.242390   4.775378
    21  N    5.096680   5.914075   4.721348   4.058109   4.447851
    22  H    6.782539   8.809682   8.953335   7.824635  10.142058
    23  H    5.120423   7.112499   7.282441   6.202354   8.772632
    24  H    6.370407   8.426522   8.412137   7.241424   8.560238
    25  H    5.663028   7.794167   7.713143   6.495506  10.008649
    26  H    6.800705   8.995980   8.773968   7.480279   9.827164
    27  H    3.443273   5.551681   5.185591   3.920005   8.477220
    28  H    6.388979   8.495778   8.023113   6.723444   7.348452
    29  H    5.593517   7.418925   6.620015   5.397607   5.592541
    30  H    3.455775   3.738233   4.620168   4.523714   7.476859
    31  H    4.509550   4.312094   5.502249   5.642042   9.164802
    32  H    3.970272   3.172149   4.326477   4.749664   8.057577
    33  H    2.804897   3.404973   4.359856   4.136269   9.166654
    34  H    3.406547   2.774794   4.047317   4.375192   9.650712
    35  H    1.078823   3.259785   3.231178   2.189973   7.338886
    36  H    3.187185   1.014493   2.123779   3.200113   8.298814
    37  H    3.255927   2.159246   1.079007   2.170773   7.176059
    38  H    6.553104   6.871551   6.330503   6.107564   1.097085
    39  H    6.983736   7.799424   7.190369   6.644514   1.097100
    40  H    8.199339   8.632440   8.070609   7.775236   1.094529
    41  H    8.441404   9.056291   8.161230   7.720834   2.171856
    42  H    8.090677   8.278689   7.422306   7.267236   2.171339
    43  H    4.610564   5.474818   4.655676   4.022459   2.921494
    44  H    8.160591   8.614021   7.433949   7.074789   4.332703
    45  H    6.895662   7.504770   6.182403   5.687026   5.826969
    46  O    4.945841   5.962351   4.809589   4.008103   8.386050
    47  H    5.634659   6.826076   5.722038   4.832292   8.924663
    48  H    5.276336   5.978234   4.829239   4.264241   8.991135
    49  Ca   3.366885   4.647133   3.521499   2.438664   6.265386
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505659   0.000000
    18  C    2.643945   1.385885   0.000000
    19  N    2.559348   1.402543   2.205602   0.000000
    20  C    3.699666   2.260028   2.204583   1.367250   0.000000
    21  N    3.781008   2.296931   1.414907   2.226746   1.349053
    22  H   10.890556  10.248732   9.099726  10.993980  10.419592
    23  H    9.543443   8.882896   7.676851   9.687358   9.122423
    24  H    9.328383   8.789249   7.739992   9.598040   9.164286
    25  H   10.443567   9.500089   8.253817   9.978510   9.149528
    26  H   10.249520   9.411555   8.309563   9.888763   9.185112
    27  H    8.671144   7.515836   6.184723   7.841651   6.852162
    28  H    7.717735   7.016368   6.109943   7.562707   7.100128
    29  H    5.595397   4.667423   3.799850   5.052379   4.555191
    30  H    8.425313   7.990904   6.869013   9.006955   8.659568
    31  H   10.104786   9.658255   8.530223  10.624420  10.215212
    32  H    8.895952   8.466500   7.425512   9.402104   9.059610
    33  H    9.843755   9.065795   7.762300   9.810677   9.123939
    34  H   10.253253   9.488975   8.258022  10.174881   9.502157
    35  H    7.757102   6.766760   5.391404   7.369031   6.572261
    36  H    8.626599   7.821817   6.750066   8.354688   7.734269
    37  H    7.080167   6.026426   5.028197   6.245902   5.486810
    38  H    2.196500   2.828770   3.019246   4.184575   4.910583
    39  H    2.196380   2.827481   3.051371   4.156384   4.893199
    40  H    2.174339   3.478413   4.145635   4.709527   5.737918
    41  H    1.099662   2.137897   3.346828   2.830654   4.063295
    42  H    1.099683   2.137740   3.315559   2.870007   4.082063
    43  H    3.062289   2.213306   1.079042   3.260871   3.233057
    44  H    2.845105   2.153049   3.188374   1.014676   2.123584
    45  H    4.669883   3.291800   3.257229   2.159299   1.079054
    46  O    7.832554   6.341322   5.336171   5.900688   4.548401
    47  H    8.344082   6.856574   5.898460   6.354612   5.009020
    48  H    8.388914   6.896553   5.940805   6.382185   5.028403
    49  Ca   5.989499   4.602228   3.351929   4.645303   3.525245
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.230434   0.000000
    23  H    7.862390   1.773653   0.000000
    24  H    8.018899   1.768626   1.776964   0.000000
    25  H    8.013427   2.501116   2.540517   3.102149   0.000000
    26  H    8.160381   2.502284   3.098958   2.555340   1.756684
    27  H    5.697260   4.823244   3.776009   4.645636   2.814778
    28  H    6.184109   4.206190   3.891795   2.849337   3.852638
    29  H    3.735887   6.322759   5.427500   4.957508   5.407072
    30  H    7.371324   6.888881   5.209379   6.495480   6.995982
    31  H    8.937688   7.677393   6.156022   7.635468   7.838500
    32  H    7.863156   8.565325   6.883285   8.226705   8.444997
    33  H    7.816781   6.400745   4.876966   6.540302   5.899137
    34  H    8.278809   8.156629   6.615620   8.244416   7.537011
    35  H    5.255626   5.733195   4.101151   5.348962   4.613203
    36  H    6.700004   9.636571   7.938298   9.298488   8.701280
    37  H    4.643842   9.952992   8.291933   9.345469   8.640347
    38  H    4.400511   9.989581   8.503052   8.505057   9.837445
    39  H    4.410935   9.224671   7.941410   7.595768   9.186971
    40  H    5.511913  10.849862   9.524354   9.232051  10.892355
    41  H    4.339279  11.219298   9.992812   9.593268  10.812636
    42  H    4.326449  11.845931  10.436643  10.316897  11.360945
    43  H    2.192259   8.342889   6.853071   6.988070   7.684768
    44  H    3.199765  11.922020  10.652440  10.493509  10.911333
    45  H    2.170447  10.979660   9.743905   9.806520   9.515552
    46  O    4.052060   9.020786   7.911050   8.474380   6.929125
    47  H    4.608113   8.968762   8.025087   8.469805   6.776153
    48  H    4.638344   9.782403   8.641597   9.316864   7.645224
    49  Ca   2.433919   7.808130   6.442699   6.974072   6.203109
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.884448   0.000000
    28  H    2.803571   4.217508   0.000000
    29  H    4.934481   4.248029   2.556829   0.000000
    30  H    7.994605   5.953033   7.597177   7.412595   0.000000
    31  H    9.039937   6.991099   9.054897   9.040636   1.774422
    32  H    9.564308   7.054300   9.136943   8.629840   1.776315
    33  H    7.321776   4.805853   7.671610   7.679542   2.536209
    34  H    8.987263   6.095452   9.182685   8.848318   3.097746
    35  H    5.737548   2.573475   5.473082   5.004154   3.600151
    36  H    9.944601   6.525173   9.474498   8.392114   4.057904
    37  H    9.642239   6.011703   8.741970   7.098700   5.538941
    38  H    9.841649   8.193705   7.549811   5.839492   6.624682
    39  H    8.895503   7.868603   6.368478   4.793351   7.225496
    40  H   10.643644   9.487701   8.126012   6.517441   8.121414
    41  H   10.448252   9.184717   7.793772   5.713747   9.316628
    42  H   11.252273   9.458474   8.771398   6.602977   8.862548
    43  H    7.803216   5.750767   5.685556   3.671966   5.886939
    44  H   10.753793   8.799470   8.366777   5.865455   9.965451
    45  H    9.571735   7.150184   7.627303   5.104569   9.446178
    46  O    7.548047   4.315194   6.846229   5.181039   8.327168
    47  H    7.278995   4.388655   6.697952   5.187759   8.992724
    48  H    8.382042   4.994599   7.797276   6.135147   8.699671
    49  Ca   6.740442   3.564570   5.526917   3.665662   6.393068
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769857   0.000000
    33  H    2.498743   3.098903   0.000000
    34  H    2.500155   2.555077   1.756110   0.000000
    35  H    4.733713   4.526907   2.840178   3.932805   0.000000
    36  H    4.310965   3.033762   3.835370   2.740146   4.216668
    37  H    6.386839   5.056363   5.394167   4.900607   4.248165
    38  H    8.262705   7.071435   8.389472   8.752844   6.764727
    39  H    8.965568   8.036371   8.847452   9.523020   6.928436
    40  H    9.768921   8.670886   9.980855  10.438902   8.302531
    41  H   11.028862   9.890946  10.707731  11.213578   8.512852
    42  H   10.470669   9.132367  10.334849  10.573373   8.379160
    43  H    7.585997   6.554382   6.936731   7.510682   4.700485
    44  H   11.578002  10.312814  10.809535  11.131611   8.379794
    45  H   10.940202   9.793354   9.690281  10.025643   7.103628
    46  O    9.444908   8.738569   7.454310   7.898418   5.007414
    47  H   10.118025   9.519472   8.032965   8.603851   5.544526
    48  H    9.699345   8.932937   7.710457   7.960911   5.486909
    49  Ca   7.755659   6.967318   6.105512   6.694611   3.413048
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553034   0.000000
    38  H    7.350494   6.397513   0.000000
    39  H    8.436593   7.389489   1.783718   0.000000
    40  H    9.113823   8.113228   1.767558   1.768772   0.000000
    41  H    9.660026   8.053765   3.093263   2.535888   2.490583
    42  H    8.737742   7.164308   2.534169   3.092878   2.490404
    43  H    6.226714   4.866518   2.656829   2.738844   4.003097
    44  H    9.222254   7.061913   4.760151   4.716449   5.002419
    45  H    8.209761   5.820158   5.973285   5.946682   6.761876
    46  O    6.794834   4.845189   8.187259   8.182516   9.474978
    47  H    7.682842   5.810736   8.816416   8.641744  10.007490
    48  H    6.715227   4.721787   8.728971   8.876815  10.073321
    49  Ca   5.582664   3.806164   5.988539   6.013497   7.358912
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760774   0.000000
    43  H    3.838403   3.778645   0.000000
    44  H    2.856410   2.926615   4.217811   0.000000
    45  H    4.932997   4.962925   4.250113   2.552993   0.000000
    46  O    8.322114   8.324205   5.643833   6.633055   4.228380
    47  H    8.731852   8.900098   6.230580   7.038219   4.604414
    48  H    8.927090   8.779516   6.276603   7.061168   4.607878
    49  Ca   6.601425   6.576342   3.392643   5.583275   3.817774
                   46         47         48         49
    46  O    0.000000
    47  H    0.979247   0.000000
    48  H    0.978793   1.590923   0.000000
    49  Ca   2.391022   3.047440   3.084209   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.260368   -3.201373   -1.956719
      2          6           0        3.848247   -3.607821   -0.515069
      3          6           0        2.494194   -3.082934   -0.127629
      4          6           0        2.103217   -2.038589    0.696064
      5          7           0        1.295562   -3.588396   -0.649501
      6          6           0        0.246196   -2.866056   -0.153513
      7          7           0        0.697533   -1.899761    0.673721
      8          6           0        3.378285    3.728689   -2.330473
      9          6           0        3.673117    3.411989   -0.839299
     10          6           0        2.446431    3.017994   -0.063347
     11          6           0        1.931488    1.778891    0.281639
     12          7           0        1.519363    3.938526    0.443817
     13          6           0        0.503263    3.263910    1.062164
     14          7           0        0.715065    1.933518    0.985612
     15          6           0       -4.030427    0.252816   -3.524400
     16          6           0       -4.993559    0.080265   -2.330922
     17          6           0       -4.278922   -0.027522   -1.010058
     18          6           0       -2.938773    0.057157   -0.667264
     19          7           0       -4.940287   -0.252233    0.206176
     20          6           0       -4.023116   -0.297571    1.219149
     21          7           0       -2.780193   -0.112285    0.728481
     22          1           0        5.257415   -3.593945   -2.182845
     23          1           0        4.291159   -2.111072   -2.067589
     24          1           0        3.568666   -3.602753   -2.708285
     25          1           0        4.585778   -3.222867    0.197657
     26          1           0        3.868351   -4.702182   -0.421102
     27          1           0        2.737732   -1.409427    1.301803
     28          1           0        1.222292   -4.373687   -1.287401
     29          1           0       -0.785682   -3.062466   -0.400772
     30          1           0        2.943236    2.861195   -2.840438
     31          1           0        4.307636    3.995641   -2.845017
     32          1           0        2.684488    4.571826   -2.437839
     33          1           0        4.397233    2.591645   -0.779954
     34          1           0        4.151216    4.280460   -0.366069
     35          1           0        2.350269    0.810086    0.058256
     36          1           0        1.597234    4.947285    0.369406
     37          1           0       -0.334920    3.752480    1.534396
     38          1           0       -3.434494    1.169103   -3.430176
     39          1           0       -3.349997   -0.602694   -3.617917
     40          1           0       -4.601235    0.325454   -4.455472
     41          1           0       -5.608811   -0.817953   -2.485596
     42          1           0       -5.689604    0.931028   -2.298890
     43          1           0       -2.104521    0.236763   -1.327640
     44          1           0       -5.943193   -0.362037    0.314297
     45          1           0       -4.285140   -0.461012    2.253068
     46          8           0       -0.448909   -0.398807    4.030331
     47          1           0       -0.319886   -1.275463    4.447166
     48          1           0       -0.473350    0.282005    4.733134
     49         20           0       -0.535498   -0.046080    1.667054
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1811005      0.1332557      0.1079797
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8244284386 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12406 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001085   -0.000163   -0.000054 Ang=  -0.13 deg.
 ExpMin= 2.63D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944205     A.U. after    8 cycles
            NFock=  8  Conv=0.54D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12406 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000983   -0.000001255    0.000000885
      3        6          -0.000010041    0.000006829   -0.000006432
      4        6           0.000007561    0.000002377    0.000007850
      5        7           0.000003123   -0.000007358   -0.000007385
      6        6           0.000004082    0.000001052    0.000000063
      7        7           0.000002720   -0.000007205    0.000012878
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001020    0.000001835   -0.000004300
     10        6          -0.000006797   -0.000012406    0.000007358
     11        6          -0.000006624    0.000007242    0.000001561
     12        7           0.000010699   -0.000005417   -0.000008521
     13        6          -0.000001427    0.000009616    0.000001398
     14        7           0.000024032   -0.000003460    0.000011692
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000591   -0.000003274   -0.000004135
     17        6           0.000000868   -0.000008051    0.000003924
     18        6           0.000011659    0.000010115   -0.000006597
     19        7          -0.000003137   -0.000000417   -0.000009691
     20        6           0.000004186    0.000008065   -0.000008109
     21        7          -0.000007692   -0.000016124    0.000036888
     22        1          -0.000000618    0.000000269   -0.000000290
     23        1          -0.000000269   -0.000000328   -0.000001079
     24        1          -0.000000064    0.000000018   -0.000001437
     25        1          -0.000000685   -0.000002875    0.000001131
     26        1           0.000001946    0.000000126    0.000002282
     27        1           0.000000981    0.000000168   -0.000000246
     28        1          -0.000002507    0.000000130   -0.000001045
     29        1           0.000000780    0.000002786    0.000000553
     30        1          -0.000000973    0.000000180   -0.000001046
     31        1          -0.000000214    0.000000923    0.000000882
     32        1          -0.000000672    0.000000862    0.000000528
     33        1           0.000001246    0.000000245    0.000002396
     34        1          -0.000002123   -0.000001549    0.000000387
     35        1           0.000001392   -0.000000262   -0.000001895
     36        1           0.000000113   -0.000001442    0.000002873
     37        1           0.000002307   -0.000001758    0.000000008
     38        1           0.000001057   -0.000000036   -0.000000109
     39        1           0.000000550    0.000000439   -0.000001489
     40        1           0.000001194    0.000000855   -0.000000930
     41        1           0.000002777    0.000002050   -0.000001759
     42        1          -0.000001941    0.000003031    0.000001887
     43        1          -0.000001803   -0.000002236   -0.000001488
     44        1           0.000000643   -0.000000587    0.000002571
     45        1          -0.000001600    0.000000459    0.000000272
     46        8           0.000026297   -0.000025442   -0.000005511
     47        1           0.000005172    0.000000770    0.000005758
     48        1          -0.000007988    0.000003712    0.000007974
     49       20          -0.000054802    0.000038230   -0.000048103
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054802 RMS     0.000009371

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000036662 RMS     0.000005421
 Search for a local minimum.
 Step number  55 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55
 DE= -2.51D-07 DEPred=-1.66D-07 R= 1.52D+00
 Trust test= 1.52D+00 RLast= 3.42D-02 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00011   0.00075   0.00112   0.00227   0.00230
     Eigenvalues ---    0.00231   0.00272   0.00304   0.00353   0.00452
     Eigenvalues ---    0.00761   0.01070   0.01404   0.01441   0.01523
     Eigenvalues ---    0.01657   0.01777   0.01853   0.01880   0.01932
     Eigenvalues ---    0.01955   0.02030   0.02067   0.02250   0.02343
     Eigenvalues ---    0.02435   0.02920   0.03618   0.03742   0.03828
     Eigenvalues ---    0.04011   0.04068   0.04091   0.04246   0.04479
     Eigenvalues ---    0.04775   0.05188   0.05311   0.05333   0.05340
     Eigenvalues ---    0.05342   0.05371   0.05387   0.05546   0.05547
     Eigenvalues ---    0.05568   0.05796   0.06351   0.08757   0.09408
     Eigenvalues ---    0.09451   0.09500   0.10752   0.11123   0.11501
     Eigenvalues ---    0.12866   0.12884   0.12966   0.13373   0.15319
     Eigenvalues ---    0.15715   0.15985   0.15989   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16004   0.16006
     Eigenvalues ---    0.16008   0.16010   0.16015   0.16019   0.16030
     Eigenvalues ---    0.16065   0.16137   0.16400   0.17499   0.19533
     Eigenvalues ---    0.20539   0.21981   0.22219   0.22785   0.23328
     Eigenvalues ---    0.23417   0.23714   0.24067   0.24449   0.24823
     Eigenvalues ---    0.25046   0.27398   0.27447   0.28054   0.31932
     Eigenvalues ---    0.31998   0.32457   0.33711   0.33720   0.33778
     Eigenvalues ---    0.33795   0.33874   0.33908   0.34021   0.34025
     Eigenvalues ---    0.34094   0.34100   0.34114   0.34211   0.34238
     Eigenvalues ---    0.34320   0.34548   0.35724   0.36138   0.36244
     Eigenvalues ---    0.36325   0.36359   0.36410   0.39079   0.39313
     Eigenvalues ---    0.40346   0.42478   0.42631   0.43021   0.45313
     Eigenvalues ---    0.45422   0.45483   0.45580   0.45710   0.46625
     Eigenvalues ---    0.49052   0.49225   0.49740   0.52386   0.52945
     Eigenvalues ---    0.54330   0.54795   0.564231000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    55   54   53   52   51
 RFO step:  Lambda=-2.31114209D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40849   -0.25057   -0.72513    0.84177   -0.27455
 Iteration  1 RMS(Cart)=  0.00191866 RMS(Int)=  0.00000177
 Iteration  2 RMS(Cart)=  0.00000257 RMS(Int)=  0.00000050
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000050
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240  -0.00001   0.00000   0.00000   0.00000   4.60240
    R1        2.93571   0.00000   0.00001   0.00000   0.00001   2.93572
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07389   0.00000  -0.00001   0.00000  -0.00001   2.07389
    R5        2.84030   0.00000   0.00000   0.00001   0.00001   2.84031
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07600   0.00000   0.00000   0.00000   0.00000   2.07600
    R8        2.61984   0.00000   0.00000   0.00000   0.00000   2.61984
    R9        2.64869   0.00000   0.00003   0.00000   0.00003   2.64872
   R10        2.66962   0.00000  -0.00002   0.00000  -0.00002   2.66960
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04000
   R12        2.58343   0.00000  -0.00001   0.00001   0.00000   2.58343
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55060   0.00000   0.00001  -0.00001   0.00000   2.55061
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60690   0.00000   0.00026  -0.00004   0.00023   4.60713
   R17        2.93415   0.00000   0.00001   0.00000   0.00001   2.93416
   R18        2.07171   0.00000   0.00000   0.00000   0.00000   2.07171
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06985
   R20        2.07333   0.00000   0.00000   0.00000   0.00000   2.07333
   R21        2.84220   0.00000   0.00000   0.00000   0.00001   2.84220
   R22        2.07081   0.00000   0.00000   0.00000   0.00000   2.07081
   R23        2.07592   0.00000   0.00000   0.00000   0.00000   2.07592
   R24        2.61818  -0.00001  -0.00001  -0.00001  -0.00003   2.61815
   R25        2.64835   0.00001   0.00006  -0.00001   0.00006   2.64841
   R26        2.67192   0.00000  -0.00001   0.00001   0.00000   2.67192
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58410  -0.00001  -0.00004   0.00001  -0.00004   2.58407
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54984   0.00000   0.00003  -0.00001   0.00002   2.54986
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60841  -0.00001   0.00000  -0.00011  -0.00010   4.60830
   R33        2.91642   0.00000   0.00001   0.00000   0.00002   2.91644
   R34        2.07319   0.00000   0.00000   0.00000   0.00000   2.07319
   R35        2.07322   0.00000  -0.00001   0.00000  -0.00001   2.07321
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84528   0.00000   0.00000  -0.00002  -0.00001   2.84527
   R38        2.07806   0.00000   0.00000   0.00000   0.00000   2.07805
   R39        2.07810   0.00000   0.00000   0.00000   0.00000   2.07810
   R40        2.61894   0.00000  -0.00001   0.00001   0.00000   2.61894
   R41        2.65042   0.00000   0.00000   0.00000   0.00000   2.65042
   R42        2.67379  -0.00001   0.00000  -0.00002  -0.00001   2.67377
   R43        2.03909   0.00000   0.00000   0.00000   0.00000   2.03909
   R44        2.58373   0.00000  -0.00001   0.00000  -0.00001   2.58372
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54934   0.00000   0.00001   0.00001   0.00002   2.54936
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59944   0.00000  -0.00011   0.00005  -0.00006   4.59938
   R49        1.85051   0.00000   0.00000  -0.00001  -0.00001   1.85050
   R50        1.84965   0.00000   0.00000  -0.00001  -0.00002   1.84963
   R51        4.51838  -0.00001  -0.00036   0.00006  -0.00030   4.51808
    A1        1.91702   0.00000   0.00000   0.00000   0.00000   1.91702
    A2        1.94065   0.00000  -0.00002  -0.00001  -0.00002   1.94063
    A3        1.95263   0.00000  -0.00002   0.00000  -0.00002   1.95261
    A4        1.88603   0.00000   0.00000   0.00000   0.00000   1.88602
    A5        1.87686   0.00000   0.00003   0.00000   0.00003   1.87690
    A6        1.88827   0.00000   0.00001   0.00000   0.00001   1.88828
    A7        1.96799   0.00000  -0.00002   0.00000  -0.00002   1.96797
    A8        1.91051   0.00000  -0.00001  -0.00001  -0.00001   1.91049
    A9        1.91256   0.00000   0.00000  -0.00001  -0.00001   1.91256
   A10        1.89240   0.00000   0.00007   0.00001   0.00008   1.89248
   A11        1.92018   0.00000  -0.00004   0.00001  -0.00003   1.92015
   A12        1.85676   0.00000   0.00000   0.00000   0.00000   1.85676
   A13        2.30539   0.00001   0.00012  -0.00001   0.00011   2.30551
   A14        2.15136  -0.00001  -0.00012   0.00002  -0.00010   2.15127
   A15        1.82524   0.00000   0.00000  -0.00002  -0.00002   1.82522
   A16        1.92330   0.00000   0.00000   0.00001   0.00001   1.92331
   A17        2.22264   0.00000   0.00003  -0.00001   0.00003   2.22267
   A18        2.13703   0.00000  -0.00003   0.00000  -0.00004   2.13699
   A19        1.90794   0.00000  -0.00001   0.00002   0.00001   1.90795
   A20        2.18352   0.00000  -0.00003  -0.00001  -0.00004   2.18348
   A21        2.19168   0.00000   0.00004  -0.00001   0.00003   2.19171
   A22        1.92193   0.00000   0.00001  -0.00002  -0.00001   1.92191
   A23        2.15879   0.00000   0.00000   0.00001   0.00002   2.15880
   A24        2.20247   0.00000  -0.00001   0.00001   0.00000   2.20246
   A25        1.84634   0.00000   0.00000   0.00001   0.00001   1.84635
   A26        2.17919   0.00000   0.00009   0.00002   0.00010   2.17929
   A27        2.24588  -0.00001  -0.00014  -0.00002  -0.00017   2.24571
   A28        1.93981   0.00000  -0.00001   0.00000  -0.00002   1.93979
   A29        1.91745   0.00000   0.00001   0.00000   0.00001   1.91746
   A30        1.95067   0.00000  -0.00001   0.00000  -0.00001   1.95066
   A31        1.88708   0.00000   0.00000   0.00000   0.00000   1.88708
   A32        1.88770   0.00000   0.00001   0.00001   0.00001   1.88771
   A33        1.87893   0.00000   0.00001   0.00000   0.00001   1.87894
   A34        1.97582   0.00000  -0.00003  -0.00001  -0.00003   1.97578
   A35        1.90729   0.00000   0.00000   0.00000  -0.00001   1.90728
   A36        1.91252   0.00000   0.00001  -0.00001   0.00000   1.91252
   A37        1.89115   0.00000   0.00007  -0.00001   0.00006   1.89121
   A38        1.91752   0.00000  -0.00003   0.00002  -0.00001   1.91751
   A39        1.85554   0.00000  -0.00001   0.00000  -0.00001   1.85553
   A40        2.29947   0.00001   0.00016  -0.00004   0.00012   2.29960
   A41        2.15815   0.00000  -0.00016   0.00006  -0.00010   2.15806
   A42        1.82500   0.00000   0.00000  -0.00002  -0.00003   1.82497
   A43        1.92402   0.00000   0.00001   0.00000   0.00001   1.92403
   A44        2.22346   0.00000   0.00005  -0.00001   0.00004   2.22350
   A45        2.13561   0.00000  -0.00005   0.00000  -0.00005   2.13556
   A46        1.90830   0.00000  -0.00001   0.00004   0.00002   1.90833
   A47        2.18439   0.00000  -0.00005  -0.00001  -0.00006   2.18434
   A48        2.19045   0.00000   0.00006  -0.00003   0.00003   2.19048
   A49        1.92210   0.00000   0.00002  -0.00004  -0.00002   1.92208
   A50        2.15525   0.00000   0.00001   0.00002   0.00004   2.15528
   A51        2.20584   0.00000  -0.00003   0.00002  -0.00001   2.20582
   A52        1.84535   0.00000  -0.00001   0.00002   0.00001   1.84536
   A53        2.08464   0.00000   0.00024   0.00003   0.00027   2.08491
   A54        2.35184   0.00000  -0.00024  -0.00004  -0.00028   2.35156
   A55        1.94546   0.00000   0.00000   0.00000   0.00000   1.94546
   A56        1.94527   0.00000  -0.00001   0.00000  -0.00001   1.94527
   A57        1.91750   0.00000  -0.00001  -0.00001  -0.00002   1.91748
   A58        1.89833   0.00000   0.00001   0.00000   0.00001   1.89834
   A59        1.87645   0.00000  -0.00002   0.00000  -0.00002   1.87643
   A60        1.87830   0.00000   0.00002   0.00001   0.00003   1.87833
   A61        1.97166   0.00000   0.00000  -0.00002  -0.00002   1.97164
   A62        1.90892   0.00000   0.00001   0.00001   0.00002   1.90894
   A63        1.90820   0.00000  -0.00002   0.00000  -0.00002   1.90817
   A64        1.90760   0.00000   0.00002   0.00000   0.00002   1.90762
   A65        1.90737   0.00000   0.00000  -0.00001   0.00000   1.90736
   A66        1.85656   0.00000   0.00000   0.00000   0.00000   1.85656
   A67        2.30714   0.00000  -0.00003  -0.00001  -0.00004   2.30711
   A68        2.15123   0.00000   0.00004  -0.00001   0.00003   2.15126
   A69        1.82480   0.00000  -0.00001   0.00001   0.00001   1.82481
   A70        1.92310   0.00000   0.00000   0.00000   0.00000   1.92310
   A71        2.22235   0.00000   0.00000   0.00002   0.00001   2.22236
   A72        2.13767   0.00000   0.00000  -0.00001  -0.00001   2.13766
   A73        1.90865   0.00000   0.00002  -0.00002  -0.00001   1.90864
   A74        2.18440   0.00000  -0.00001   0.00000  -0.00001   2.18439
   A75        2.19014   0.00000  -0.00001   0.00003   0.00002   2.19015
   A76        1.92199   0.00000  -0.00002   0.00002   0.00001   1.92200
   A77        2.15559   0.00000   0.00001  -0.00001   0.00001   2.15559
   A78        2.20561   0.00000   0.00000  -0.00001  -0.00001   2.20559
   A79        1.84624   0.00000   0.00000  -0.00001   0.00000   1.84624
   A80        2.07203   0.00002   0.00006   0.00005   0.00012   2.07215
   A81        2.36482  -0.00002  -0.00007  -0.00004  -0.00011   2.36471
   A82        1.89688   0.00001   0.00004   0.00004   0.00008   1.89697
   A83        2.16225   0.00000  -0.00027  -0.00016  -0.00043   2.16182
   A84        2.22205   0.00000   0.00022   0.00011   0.00033   2.22238
   A85        1.81729   0.00000   0.00013  -0.00005   0.00008   1.81737
   A86        1.86361  -0.00001   0.00027   0.00002   0.00028   1.86390
   A87        1.84652   0.00000  -0.00239  -0.00035  -0.00274   1.84378
   A88        1.96846  -0.00001  -0.00001  -0.00012  -0.00013   1.96833
   A89        1.95775   0.00004   0.00135   0.00054   0.00190   1.95965
   A90        1.99384  -0.00001   0.00035  -0.00009   0.00027   1.99410
    D1        3.12605   0.00000   0.00010   0.00001   0.00010   3.12615
    D2        1.01797   0.00000   0.00003   0.00000   0.00003   1.01800
    D3       -1.01205   0.00000   0.00003   0.00001   0.00004  -1.01201
    D4        1.03931   0.00000   0.00011   0.00001   0.00012   1.03942
    D5       -1.06877   0.00000   0.00004   0.00000   0.00004  -1.06873
    D6       -3.09880   0.00000   0.00005   0.00001   0.00006  -3.09874
    D7       -1.07421   0.00000   0.00012   0.00001   0.00013  -1.07408
    D8        3.10090   0.00000   0.00006   0.00000   0.00006   3.10096
    D9        1.07087   0.00000   0.00006   0.00001   0.00007   1.07094
   D10       -1.82154   0.00000   0.00094   0.00022   0.00117  -1.82037
   D11        1.25907   0.00000   0.00091   0.00020   0.00111   1.26017
   D12        0.29685   0.00000   0.00097   0.00022   0.00119   0.29804
   D13       -2.90573   0.00000   0.00093   0.00019   0.00113  -2.90460
   D14        2.32083   0.00000   0.00098   0.00023   0.00121   2.32204
   D15       -0.88175   0.00000   0.00095   0.00020   0.00115  -0.88060
   D16        3.08213   0.00000  -0.00001   0.00000  -0.00001   3.08211
   D17       -0.08167   0.00000  -0.00004  -0.00002  -0.00006  -0.08173
   D18       -0.00678   0.00000   0.00002   0.00002   0.00004  -0.00674
   D19        3.11261   0.00000   0.00000   0.00000  -0.00001   3.11260
   D20       -3.09210   0.00000   0.00001   0.00006   0.00007  -3.09203
   D21        0.05983   0.00000   0.00007   0.00002   0.00009   0.05992
   D22        0.00274   0.00000  -0.00001   0.00004   0.00003   0.00277
   D23       -3.12852   0.00000   0.00005   0.00000   0.00005  -3.12847
   D24        0.00834   0.00000  -0.00003  -0.00007  -0.00009   0.00825
   D25       -2.98088   0.00000   0.00033  -0.00008   0.00025  -2.98063
   D26       -3.11234   0.00000   0.00000  -0.00005  -0.00005  -3.11239
   D27        0.18163   0.00000   0.00035  -0.00006   0.00029   0.18192
   D28        0.00245   0.00000  -0.00001  -0.00008  -0.00009   0.00236
   D29       -3.13581   0.00000   0.00005  -0.00002   0.00003  -3.13578
   D30        3.13365   0.00000  -0.00007  -0.00005  -0.00011   3.13354
   D31       -0.00461   0.00000  -0.00001   0.00002   0.00000  -0.00461
   D32       -0.00649   0.00000   0.00002   0.00009   0.00011  -0.00637
   D33        2.97488   0.00000  -0.00033   0.00011  -0.00021   2.97467
   D34        3.13167   0.00000  -0.00004   0.00003  -0.00001   3.13166
   D35       -0.17014   0.00000  -0.00038   0.00005  -0.00033  -0.17048
   D36        0.78034   0.00002  -0.00055   0.00008  -0.00048   0.77986
   D37        2.86661   0.00000  -0.00038  -0.00008  -0.00045   2.86615
   D38       -1.28610  -0.00002  -0.00110  -0.00036  -0.00145  -1.28755
   D39       -2.17305   0.00002  -0.00013   0.00005  -0.00008  -2.17313
   D40       -0.08678   0.00000   0.00004  -0.00010  -0.00006  -0.08684
   D41        2.04370  -0.00002  -0.00068  -0.00038  -0.00106   2.04264
   D42       -1.04116   0.00000  -0.00011   0.00003  -0.00008  -1.04124
   D43        1.06825   0.00000  -0.00005   0.00001  -0.00003   1.06821
   D44        3.09495   0.00000  -0.00006   0.00001  -0.00005   3.09491
   D45       -3.12897   0.00000  -0.00010   0.00003  -0.00007  -3.12904
   D46       -1.01956   0.00000  -0.00004   0.00001  -0.00002  -1.01959
   D47        1.00715   0.00000  -0.00005   0.00001  -0.00004   1.00711
   D48        1.06967   0.00000  -0.00012   0.00003  -0.00008   1.06959
   D49       -3.10411   0.00000  -0.00005   0.00002  -0.00003  -3.10414
   D50       -1.07740   0.00000  -0.00006   0.00001  -0.00005  -1.07745
   D51        1.70037   0.00000  -0.00068   0.00019  -0.00049   1.69988
   D52       -1.39952   0.00000  -0.00063   0.00025  -0.00038  -1.39990
   D53       -0.41815   0.00000  -0.00070   0.00021  -0.00050  -0.41865
   D54        2.76515   0.00000  -0.00066   0.00026  -0.00039   2.76476
   D55       -2.43852   0.00000  -0.00071   0.00019  -0.00051  -2.43903
   D56        0.74479   0.00000  -0.00066   0.00025  -0.00041   0.74438
   D57       -3.10601   0.00000   0.00006   0.00001   0.00008  -3.10593
   D58        0.02149   0.00000   0.00014   0.00002   0.00015   0.02164
   D59       -0.00029   0.00000   0.00002  -0.00003  -0.00001  -0.00030
   D60        3.12721   0.00000   0.00009  -0.00003   0.00006   3.12727
   D61        3.11053   0.00000  -0.00003  -0.00002  -0.00005   3.11047
   D62       -0.03991   0.00000  -0.00011   0.00003  -0.00009  -0.04000
   D63        0.00108   0.00000   0.00000   0.00003   0.00002   0.00110
   D64        3.13383   0.00000  -0.00008   0.00007  -0.00001   3.13382
   D65       -0.00061   0.00000  -0.00003   0.00003   0.00000  -0.00061
   D66        3.09308   0.00000  -0.00009   0.00010   0.00002   3.09309
   D67       -3.12894   0.00000  -0.00010   0.00002  -0.00008  -3.12902
   D68       -0.03526   0.00000  -0.00016   0.00010  -0.00006  -0.03532
   D69       -0.00153   0.00000  -0.00002  -0.00001  -0.00003  -0.00156
   D70        3.14069   0.00000   0.00006  -0.00002   0.00004   3.14073
   D71       -3.13425   0.00000   0.00006  -0.00005   0.00001  -3.13424
   D72        0.00798   0.00000   0.00014  -0.00006   0.00008   0.00806
   D73        0.00130   0.00000   0.00003  -0.00001   0.00002   0.00131
   D74       -3.08154   0.00000   0.00008  -0.00011  -0.00003  -3.08157
   D75       -3.14095   0.00000  -0.00005   0.00000  -0.00005  -3.14100
   D76        0.05940   0.00000   0.00000  -0.00009  -0.00010   0.05930
   D77       -0.09034  -0.00001   0.00051  -0.00008   0.00042  -0.08992
   D78       -2.10400   0.00000   0.00012  -0.00002   0.00010  -2.10390
   D79        1.89818   0.00000  -0.00161  -0.00028  -0.00188   1.89629
   D80        2.98630  -0.00001   0.00045   0.00002   0.00047   2.98677
   D81        0.97264   0.00000   0.00006   0.00009   0.00014   0.97278
   D82       -1.30837   0.00000  -0.00167  -0.00017  -0.00184  -1.31021
   D83       -1.06363   0.00000  -0.00006   0.00001  -0.00005  -1.06368
   D84        3.09076   0.00000  -0.00009   0.00001  -0.00008   3.09068
   D85        1.06434   0.00000  -0.00008   0.00000  -0.00008   1.06426
   D86        1.06103   0.00000  -0.00005   0.00002  -0.00003   1.06100
   D87       -1.06776   0.00000  -0.00008   0.00001  -0.00007  -1.06783
   D88       -3.09418   0.00000  -0.00007   0.00000  -0.00007  -3.09424
   D89        3.14139   0.00000  -0.00003   0.00002  -0.00001   3.14138
   D90        1.01260   0.00000  -0.00006   0.00002  -0.00004   1.01255
   D91       -1.01382   0.00000  -0.00005   0.00001  -0.00004  -1.01386
   D92        0.05682   0.00000   0.00082   0.00047   0.00129   0.05811
   D93       -3.08751   0.00000   0.00075   0.00041   0.00116  -3.08635
   D94        2.18636   0.00000   0.00084   0.00048   0.00132   2.18768
   D95       -0.95798   0.00000   0.00078   0.00042   0.00120  -0.95678
   D96       -2.07162   0.00000   0.00085   0.00048   0.00133  -2.07029
   D97        1.06723   0.00000   0.00079   0.00042   0.00121   1.06844
   D98        3.13962   0.00000  -0.00002  -0.00004  -0.00006   3.13956
   D99        0.01089   0.00000  -0.00010  -0.00006  -0.00016   0.01073
   D100       0.00039   0.00000   0.00004   0.00002   0.00005   0.00045
   D101      -3.12834   0.00000  -0.00005   0.00000  -0.00005  -3.12839
   D102      -3.13989   0.00000   0.00004   0.00002   0.00006  -3.13984
   D103       0.00006   0.00000   0.00009   0.00003   0.00012   0.00018
   D104      -0.00040   0.00000  -0.00001  -0.00003  -0.00004  -0.00044
   D105       3.13955   0.00000   0.00004  -0.00001   0.00002   3.13958
   D106      -0.00025   0.00000  -0.00005   0.00000  -0.00005  -0.00030
   D107       3.12894   0.00000  -0.00008  -0.00001  -0.00009   3.12885
   D108       3.12922   0.00000   0.00003   0.00002   0.00005   3.12927
   D109      -0.02478   0.00000   0.00000   0.00001   0.00001  -0.02477
   D110       0.00026   0.00000  -0.00002   0.00004   0.00001   0.00027
   D111      -3.14004   0.00000   0.00002   0.00001   0.00003  -3.14001
   D112      -3.13969   0.00000  -0.00007   0.00002  -0.00005  -3.13974
   D113       0.00320   0.00000  -0.00003   0.00000  -0.00003   0.00317
   D114      -0.00001   0.00000   0.00004  -0.00002   0.00002   0.00001
   D115      -3.12608   0.00000   0.00008  -0.00001   0.00007  -3.12601
   D116       3.14024   0.00000   0.00000   0.00000   0.00000   3.14025
   D117       0.01417   0.00000   0.00004   0.00001   0.00005   0.01422
   D118      -1.08386   0.00000  -0.00022  -0.00002  -0.00025  -1.08411
   D119       0.90180  -0.00001   0.00009  -0.00014  -0.00005   0.90175
   D120      -3.11870   0.00002   0.00235   0.00045   0.00280  -3.11591
   D121       2.04071   0.00001  -0.00026  -0.00004  -0.00031   2.04040
   D122      -2.25682  -0.00001   0.00005  -0.00015  -0.00011  -2.25693
   D123       0.00586   0.00002   0.00231   0.00043   0.00274   0.00860
   D124      -0.43108   0.00001   0.00317   0.00034   0.00352  -0.42756
   D125      -2.40156  -0.00001   0.00372   0.00034   0.00406  -2.39750
   D126       1.61363  -0.00001   0.00214   0.00009   0.00223   1.61585
   D127       2.63470   0.00001   0.00304   0.00026   0.00331   2.63800
   D128       0.66421  -0.00001   0.00359   0.00026   0.00385   0.66807
   D129      -1.60379  -0.00001   0.00201   0.00001   0.00202  -1.60177
         Item               Value     Threshold  Converged?
 Maximum Force            0.000037     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.017218     0.001800     NO 
 RMS     Displacement     0.001919     0.001200     NO 
 Predicted change in Energy=-7.408480D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.342995   -3.173643    1.614508
      3          6           0       -2.089178   -2.774302    0.888179
      4          6           0       -1.842387   -1.814509   -0.081296
      5          7           0       -0.832598   -3.332828    1.159577
      6          6           0        0.111448   -2.721411    0.382473
      7          7           0       -0.464738   -1.777907   -0.391839
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.698127    3.822297    1.345488
     10          6           0       -1.710851    3.291604    0.342615
     11          6           0       -1.361913    1.998989   -0.013630
     12          7           0       -0.876825    4.108233   -0.433049
     13          6           0       -0.073087    3.323680   -1.213015
     14          7           0       -0.336508    2.019772   -0.986913
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873579   -0.035292    1.070186
     17          6           0        4.865673   -0.172699   -0.039875
     18          6           0        3.489555   -0.011760   -0.072700
     19          7           0        5.211293   -0.520464   -1.353928
     20          6           0        4.082098   -0.561649   -2.123720
     21          7           0        3.000454   -0.255798   -1.377754
     22          1           0       -4.321514   -2.951997    3.553793
     23          1           0       -3.326982   -1.553621    3.105136
     24          1           0       -2.560025   -3.050492    3.678518
     25          1           0       -4.203496   -2.781760    1.061263
     26          1           0       -3.445968   -4.267377    1.613549
     27          1           0       -2.563838   -1.179351   -0.572676
     28          1           0       -0.657358   -4.080316    1.822539
     29          1           0        1.159650   -2.977137    0.401604
     30          1           0       -1.554476    3.344583    3.163312
     31          1           0       -2.812816    4.574616    3.391724
     32          1           0       -1.299106    5.003163    2.580895
     33          1           0       -3.461902    3.055446    1.516999
     34          1           0       -3.222845    4.692550    0.928243
     35          1           0       -1.771441    1.079304    0.374091
     36          1           0       -0.877725    5.122657   -0.421392
     37          1           0        0.658237    3.719022   -1.900859
     38          1           0        4.677173    1.228837    2.410051
     39          1           0        4.540070   -0.517295    2.747539
     40          1           0        6.001946    0.368252    3.202884
     41          1           0        6.456896   -0.964195    1.148479
     42          1           0        6.589251    0.759556    0.814576
     43          1           0        2.843892    0.269098    0.744960
     44          1           0        6.153434   -0.709846   -1.679615
     45          1           0        4.086026   -0.807910   -3.174290
     46          8           0       -0.049972   -0.582265   -4.025215
     47          1           0       -0.324316   -1.471875   -4.328926
     48          1           0       -0.150131    0.047380   -4.767868
     49         20           0        0.606281   -0.084471   -1.780718
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553517   0.000000
     3  C    2.545370   1.503026   0.000000
     4  C    3.611039   2.640989   1.386358   0.000000
     5  N    3.263683   2.556246   1.401642   2.205614   0.000000
     6  C    4.413524   3.695349   2.258603   2.203412   1.367093
     7  N    4.615769   3.775960   2.295659   1.412690   2.227104
     8  C    6.995964   7.573439   7.214256   6.637505   7.792163
     9  C    6.732812   7.030747   6.640412   5.877209   7.396659
    10  C    6.749121   6.788301   6.102130   5.125367   6.732151
    11  C    5.935475   5.773356   4.911871   3.844243   5.484967
    12  N    8.015434   7.956142   7.112294   6.011232   7.609717
    13  C    8.063489   7.803999   6.757590   5.550873   7.107401
    14  N    6.898071   6.540483   5.437919   4.217763   5.788251
    15  C    9.117364   9.275551   8.077141   7.790332   7.168727
    16  C    9.826283   9.751449   8.422635   8.001727   7.473589
    17  C    9.159459   8.895217   7.483286   6.906180   6.625360
    18  C    8.007003   7.715434   6.298983   5.628462   5.588292
    19  N    9.901121   9.435402   7.962644   7.283443   7.124304
    20  C    9.334578   8.713717   7.214708   6.390671   6.527917
    21  N    8.143797   7.596499   6.114054   5.250094   5.531586
    22  H    1.095148   2.183450   3.481437   4.544648   4.248510
    23  H    1.096356   2.201522   2.817290   3.524973   3.629425
    24  H    1.097453   2.210960   2.843232   4.022295   3.067373
    25  H    2.178914   1.095498   2.121405   2.795685   3.417060
    26  H    2.182709   1.098571   2.143901   3.385341   2.812325
    27  H    4.017700   3.060730   2.214332   1.079524   3.261190
    28  H    3.325314   2.842178   2.151467   3.187909   1.014380
    29  H    5.282652   4.667286   3.291318   3.255322   2.161039
    30  H    6.266393   6.934325   6.550030   6.101360   7.008843
    31  H    7.252154   7.967126   7.797306   7.336519   8.451710
    32  H    7.945708   8.483605   7.998654   7.339146   8.469151
    33  H    5.913238   6.230987   6.022105   5.375299   6.917444
    34  H    7.650049   7.896986   7.552528   6.728049   8.376962
    35  H    4.877904   4.700636   3.900708   2.930283   4.578790
    36  H    8.882433   8.891065   8.095959   7.012168   8.602135
    37  H    9.035985   8.710712   7.582234   6.339077   7.830546
    38  H    8.969927   9.183562   8.007791   7.614028   7.261546
    39  H    8.212315   8.395395   7.245566   7.100762   6.270120
    40  H    9.859726  10.119085   8.983306   8.779740   8.036423
    41  H   10.168452  10.056675   8.739544   8.432881   7.664677
    42  H   10.779384  10.712584   9.370629   8.861203   8.482363
    43  H    7.261691   7.133453   5.798101   5.194740   5.163560
    44  H   10.832252  10.349093   8.876722   8.228491   7.984090
    45  H    9.912354   9.149844   7.648758   6.762096   7.024990
    46  O    8.112323   7.026074   5.753679   4.503962   5.921162
    47  H    8.097965   6.879887   5.659437   4.523748   5.817659
    48  H    8.902170   7.829693   6.611554   5.319240   6.857563
    49  Ca   6.788395   6.055355   4.650128   3.446308   4.611673
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349722   0.000000
     8  C    7.619131   6.920986   0.000000
     9  C    7.186183   6.274441   1.552690   0.000000
    10  C    6.283209   5.271827   2.552096   1.504029   0.000000
    11  C    4.960834   3.900373   3.566073   2.637635   1.385468
    12  N    6.948798   5.900691   3.346193   2.561658   1.401476
    13  C    6.254819   5.182076   4.471223   3.699377   2.259045
    14  N    4.955270   3.846157   4.616343   3.777093   2.296524
    15  C    6.275749   6.679654   8.270198   8.748697   7.847302
    16  C    6.394554   6.734128   9.131650   9.403772   8.313914
    17  C    5.410819   5.577980   8.629932   8.665466   7.443008
    18  C    4.354423   4.342530   7.492905   7.416108   6.174862
    19  N    5.819593   5.892716   9.563998   9.418351   8.082462
    20  C    5.168330   5.015219   9.142294   8.787824   7.381642
    21  N    4.186168   3.911061   7.875862   7.518026   6.143299
    22  H    5.455419   5.641030   7.561591   7.307739   7.490646
    23  H    4.538659   4.524553   5.916573   5.691424   5.806859
    24  H    4.255464   4.751579   7.342511   7.259292   7.216061
    25  H    4.368426   4.134917   7.497016   6.779417   6.604203
    26  H    4.069492   4.371129   8.659162   8.128588   7.859014
    27  H    3.232246   2.190249   6.325426   5.358532   4.642713
    28  H    2.124023   3.200259   8.450012   8.175794   7.592446
    29  H    1.079114   2.169410   8.197199   7.874367   6.894953
    30  H    6.877837   6.329813   1.096300   2.200143   2.825525
    31  H    8.416586   7.757794   1.095315   2.183167   3.486763
    32  H    8.154248   7.450921   1.097160   2.208605   2.847607
    33  H    6.886803   5.998996   2.176058   1.095823   2.121586
    34  H    8.147527   7.156576   2.181923   1.098528   2.142833
    35  H    4.241553   3.233848   3.908923   3.053911   2.213354
    36  H    7.946953   6.912974   3.456551   2.850730   2.151873
    37  H    6.855054   5.809858   5.359679   4.670612   3.290659
    38  H    6.368781   6.582579   7.359568   7.890145   7.023970
    39  H    5.483097   6.040939   8.106218   8.555074   7.704894
    40  H    7.224867   7.703638   8.931314   9.543145   8.730084
    41  H    6.628671   7.137488  10.072945  10.332655   9.245179
    42  H    7.366530   7.592952   9.487848   9.793755   8.690553
    43  H    4.067037   4.053342   6.576772   6.610585   5.481160
    44  H    6.693594   6.826370  10.516965  10.394311   9.052514
    45  H    5.666509   5.421475   9.863066   9.375070   7.923284
    46  O    4.902011   3.847468   8.495412   7.433528   6.069870
    47  H    4.893722   3.951459   9.200266   8.115554   6.814434
    48  H    5.853259   4.751871   8.757128   7.623346   6.251230
    49  Ca   3.446405   2.437989   6.748787   5.996258   4.612540
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204570   0.000000
    13  C    2.203271   1.367430   0.000000
    14  N    1.413920   2.227190   1.349329   0.000000
    15  C    7.236197   7.754902   7.117897   6.759352   0.000000
    16  C    7.593767   8.062039   7.201287   6.857122   1.543312
    17  C    6.595434   7.173371   6.163788   5.724203   2.542083
    18  C    5.251985   6.014106   5.011776   4.427377   3.064806
    19  N    7.165967   7.703118   6.536205   6.112740   3.872974
    20  C    6.375470   7.018340   5.761140   5.242151   4.775329
    21  N    5.096582   5.913588   4.720853   4.057867   4.447801
    22  H    6.782183   8.809519   8.952973   7.824115  10.141954
    23  H    5.119495   7.111864   7.281643   6.201366   8.773370
    24  H    6.369041   8.425288   8.410828   7.240017   8.559511
    25  H    5.664411   7.795622   7.714210   6.496410  10.009300
    26  H    6.801348   8.996660   8.774391   7.480600   9.826642
    27  H    3.443690   5.551941   5.185669   3.920074   8.477483
    28  H    6.389512   8.496363   8.023411   6.723618   7.348788
    29  H    5.593973   7.419322   6.620191   5.397737   5.593075
    30  H    3.455526   3.738473   4.620302   4.523598   7.477065
    31  H    4.509479   4.312130   5.502234   5.641967   9.164792
    32  H    3.969958   3.172236   4.326377   4.749365   8.057162
    33  H    2.805152   3.404947   4.359930   4.136457   9.167251
    34  H    3.406679   2.774590   4.047192   4.375215   9.650837
    35  H    1.078824   3.259789   3.231182   2.189941   7.339000
    36  H    3.187163   1.014492   2.123777   3.200098   8.299374
    37  H    3.255942   2.159252   1.079008   2.170775   7.176583
    38  H    6.552704   6.871757   6.330873   6.107532   1.097085
    39  H    6.984923   7.800923   7.191683   6.645589   1.097096
    40  H    8.199494   8.632784   8.070983   7.775470   1.094530
    41  H    8.441845   9.056171   8.161079   7.721030   2.171876
    42  H    8.089693   8.277228   7.421093   7.266337   2.171331
    43  H    4.610508   5.474523   4.655418   4.022337   2.921485
    44  H    8.160499   8.613499   7.433480   7.074603   4.332675
    45  H    6.895542   7.504182   6.181817   5.686758   5.826919
    46  O    4.947411   5.965577   4.813046   4.010483   8.386009
    47  H    5.634296   6.827938   5.724454   4.833301   8.923956
    48  H    5.280149   5.984084   4.834983   4.268570   8.991718
    49  Ca   3.367075   4.646997   3.521267   2.438609   6.265448
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505653   0.000000
    18  C    2.643919   1.385886   0.000000
    19  N    2.559364   1.402544   2.205608   0.000000
    20  C    3.699660   2.260018   2.204579   1.367244   0.000000
    21  N    3.780989   2.296926   1.414899   2.226752   1.349061
    22  H   10.891069  10.249066   9.099959  10.994202  10.419626
    23  H    9.544457   8.883560   7.677315   9.687766   9.122467
    24  H    9.328477   8.789148   7.739699   9.597913   9.163956
    25  H   10.444645   9.501029   8.254806   9.979222   9.150087
    26  H   10.249864   9.411885   8.309945   9.889056   9.185389
    27  H    8.671670   7.516306   6.185209   7.842011   6.852427
    28  H    7.718898   7.017260   6.110808   7.563303   7.100452
    29  H    5.596658   4.668446   3.800906   5.053014   4.555496
    30  H    8.425006   7.990619   6.868701   9.006646   8.659233
    31  H   10.104170   9.657747   8.529769  10.623906  10.214753
    32  H    8.894700   8.465370   7.424439   9.400989   9.058582
    33  H    9.843957   9.066051   7.762580   9.810895   9.124152
    34  H   10.252686   9.488521   8.257647  10.174404   9.501752
    35  H    7.757138   6.766843   5.391486   7.369116   6.572344
    36  H    8.626086   7.821316   6.749590   8.354076   7.733635
    37  H    7.079674   6.025884   5.027651   6.245214   5.486041
    38  H    2.196508   2.828776   3.018869   4.184839   4.910706
    39  H    2.196380   2.827444   3.051703   4.156030   4.892940
    40  H    2.174334   3.478395   4.145596   4.709511   5.737878
    41  H    1.099659   2.137906   3.347167   2.830277   4.063126
    42  H    1.099685   2.137734   3.315162   2.870476   4.082276
    43  H    3.062258   2.213312   1.079041   3.260878   3.233051
    44  H    2.845127   2.153045   3.188378   1.014676   2.123588
    45  H    4.669888   3.291792   3.257222   2.159297   1.079054
    46  O    7.832671   6.341470   5.336301   5.900889   4.548639
    47  H    8.344344   6.857099   5.898560   6.356002   5.010782
    48  H    8.388968   6.896422   5.940995   6.381402   5.027345
    49  Ca   5.989532   4.602254   3.351997   4.645253   3.525147
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.230431   0.000000
    23  H    7.862384   1.773652   0.000000
    24  H    8.018423   1.768644   1.776968   0.000000
    25  H    8.014124   2.501123   2.540476   3.102134   0.000000
    26  H    8.160699   2.502270   3.098945   2.555347   1.756680
    27  H    5.697582   4.822805   3.774754   4.644764   2.815307
    28  H    6.184529   4.206707   3.893088   2.850497   3.852387
    29  H    3.736357   6.322980   5.428199   4.957774   5.407093
    30  H    7.370983   6.888824   5.209373   6.494117   6.997714
    31  H    8.937277   7.678042   6.156442   7.634685   7.841002
    32  H    7.862174   8.565399   6.883206   8.225330   8.446881
    33  H    7.817030   6.401315   4.876872   6.539727   5.901749
    34  H    8.278479   8.157186   6.615464   8.243667   7.539542
    35  H    5.255704   5.732780   4.100074   5.347553   4.614642
    36  H    6.699453   9.636483   7.937754   9.297298   8.702806
    37  H    4.643147   9.952570   8.291123   9.344142   8.641226
    38  H    4.400340   9.988187   8.502454   8.502864   9.837196
    39  H    4.410990   9.225264   7.943070   7.595733   9.188106
    40  H    5.511864  10.849932   9.525338   9.231543  10.893125
    41  H    4.339432  11.221008   9.995009   9.594717  10.814579
    42  H    4.326282  11.845832  10.436912  10.316389  11.361566
    43  H    2.192246   8.343143   6.853643   6.987686   7.685927
    44  H    3.199776  11.922263  10.652891  10.493454  10.911978
    45  H    2.170447  10.979570   9.743714   9.806128   9.515891
    46  O    4.052250   9.016821   7.907226   8.469947   6.925446
    47  H    4.608943   8.961340   8.017977   8.462244   6.768898
    48  H    4.637993   9.779915   8.639431   9.313744   7.642812
    49  Ca   2.433885   7.807872   6.442090   6.973236   6.203723
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885053   0.000000
    28  H    2.802679   4.217502   0.000000
    29  H    4.934089   4.248013   2.556869   0.000000
    30  H    7.995088   5.953352   7.598133   7.413343   0.000000
    31  H    9.041218   6.991895   9.056279   9.041586   1.774422
    32  H    9.564919   7.054647   9.137644   8.630179   1.776320
    33  H    7.323477   4.806950   7.673195   7.680814   2.536182
    34  H    8.988866   6.096415   9.183936   8.849164   3.097741
    35  H    5.738230   2.574059   5.473651   5.004674   3.599766
    36  H    9.945330   6.525424   9.475152   8.392549   4.058280
    37  H    9.642517   6.011646   8.742092   7.098683   5.539145
    38  H    9.840132   8.193185   7.549139   5.839268   6.623989
    39  H    8.895271   7.869412   6.368988   4.793900   7.227064
    40  H   10.643219   9.488023   8.126589   6.518177   8.121553
    41  H   10.449594   9.185985   7.795972   5.715818   9.317038
    42  H   11.252290   9.458481   8.772326   6.604089   8.861107
    43  H    7.803613   5.751323   5.686592   3.673228   5.886652
    44  H   10.754044   8.799806   8.367320   5.866001   9.965150
    45  H    9.571951   7.150318   7.627361   5.104532   9.445827
    46  O    7.543771   4.312314   6.841162   5.176420   8.328180
    47  H    7.271351   4.382971   6.689948   5.181301   8.991395
    48  H    8.378672   4.993043   7.792857   6.130797   8.703295
    49  Ca   6.740805   3.564797   5.526936   3.665551   6.393020
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769863   0.000000
    33  H    2.498757   3.098897   0.000000
    34  H    2.500154   2.555095   1.756101   0.000000
    35  H    4.733686   4.526562   2.840605   3.933092   0.000000
    36  H    4.311007   3.034068   3.835190   2.739725   4.216660
    37  H    6.386837   5.056316   5.394222   4.900446   4.248158
    38  H    8.261831   7.070406   8.389195   8.752334   6.764031
    39  H    8.967021   8.037363   8.849308   9.524451   6.929470
    40  H    9.768787   8.670331   9.981365  10.438885   8.302603
    41  H   11.028968   9.890235  10.708682  11.213593   8.513583
    42  H   10.468775   9.129856  10.333934  10.571594   8.378391
    43  H    7.585591   6.553355   6.937061   7.510381   4.700561
    44  H   11.577464  10.311682  10.809739  11.131101   8.379881
    45  H   10.939751   9.792363   9.690455  10.025240   7.103696
    46  O    9.446571   8.740597   7.455893   7.901110   5.007809
    47  H   10.117367   9.519557   8.032180   8.604617   5.542657
    48  H    9.703850   8.937799   7.714651   7.966483   5.489376
    49  Ca   7.755738   6.966935   6.106072   6.694819   3.413375
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553075   0.000000
    38  H    7.350905   6.398189   0.000000
    39  H    8.438228   7.390712   1.783724   0.000000
    40  H    9.114254   8.113637   1.767545   1.768789   0.000000
    41  H    9.659759   8.053288   3.093278   2.535929   2.490577
    42  H    8.736133   7.163028   2.534129   3.092869   2.490394
    43  H    6.226384   4.866152   2.656040   2.739663   4.003065
    44  H    9.221628   7.061234   4.760589   4.715900   5.002404
    45  H    8.209074   5.819320   5.973496   5.946316   6.761838
    46  O    6.798445   4.849280   8.187713   8.181864   9.474947
    47  H    7.685242   5.814322   8.816040   8.640013  10.006789
    48  H    6.721583   4.728018   8.730477   8.876834  10.073922
    49  Ca   5.582493   3.805745   5.988279   6.013912   7.358971
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760774   0.000000
    43  H    3.838963   3.777977   0.000000
    44  H    2.855678   2.927467   4.217815   0.000000
    45  H    4.932725   4.963278   4.250102   2.553007   0.000000
    46  O    8.321797   8.324863   5.643920   6.633277   4.228649
    47  H    8.731813   8.901253   6.229996   7.039943   4.607077
    48  H    8.926324   8.780099   6.277309   7.060144   4.606087
    49  Ca   6.601804   6.576007   3.392781   5.583210   3.817596
                   46         47         48         49
    46  O    0.000000
    47  H    0.979240   0.000000
    48  H    0.978784   1.590958   0.000000
    49  Ca   2.390865   3.047010   3.084252   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.261043   -3.198250   -1.959056
      2          6           0        3.848825   -3.606995   -0.518077
      3          6           0        2.494820   -3.082552   -0.129855
      4          6           0        2.103815   -2.038773    0.694541
      5          7           0        1.296145   -3.587962   -0.651718
      6          6           0        0.246752   -2.866114   -0.155075
      7          7           0        0.698102   -1.900266    0.672675
      8          6           0        3.376692    3.731768   -2.328224
      9          6           0        3.672022    3.414276   -0.837311
     10          6           0        2.445709    3.018997   -0.061416
     11          6           0        1.931209    1.779423    0.282485
     12          7           0        1.518435    3.938759    0.446850
     13          6           0        0.502695    3.263259    1.064780
     14          7           0        0.714896    1.932999    0.986877
     15          6           0       -4.030972    0.254277   -3.523940
     16          6           0       -4.994004    0.082319   -2.330286
     17          6           0       -4.279146   -0.026584   -1.009639
     18          6           0       -2.938943    0.057968   -0.667024
     19          7           0       -4.940268   -0.252356    0.206533
     20          6           0       -4.022900   -0.298462    1.219285
     21          7           0       -2.780078   -0.112656    0.728536
     22          1           0        5.258005   -3.590666   -2.185829
     23          1           0        4.292083   -2.107772   -2.068094
     24          1           0        3.569231   -3.598216   -2.711269
     25          1           0        4.586427   -3.223353    0.195280
     26          1           0        3.868730   -4.701512   -0.425916
     27          1           0        2.738317   -1.409812    1.300501
     28          1           0        1.222911   -4.372926   -1.290023
     29          1           0       -0.785154   -3.062598   -0.402164
     30          1           0        2.942169    2.864300   -2.838678
     31          1           0        4.305758    3.999722   -2.842766
     32          1           0        2.682273    4.574481   -2.434888
     33          1           0        4.396708    2.594386   -0.778658
     34          1           0        4.149632    4.282748   -0.363594
     35          1           0        2.350223    0.810938    0.058152
     36          1           0        1.596025    4.947608    0.373387
     37          1           0       -0.335566    3.751089    1.537643
     38          1           0       -3.434136    1.169964   -3.429598
     39          1           0       -3.351401   -0.601867   -3.617853
     40          1           0       -4.601940    0.327759   -4.454850
     41          1           0       -5.610220   -0.815212   -2.485088
     42          1           0       -5.689161    0.933796   -2.297830
     43          1           0       -2.104822    0.238161   -1.327406
     44          1           0       -5.943142   -0.362378    0.314734
     45          1           0       -4.284699   -0.462808    2.253117
     46          8           0       -0.447342   -0.407881    4.028827
     47          1           0       -0.315331   -1.285723    4.442200
     48          1           0       -0.473806    0.270154    4.734225
     49         20           0       -0.535335   -0.047209    1.666962
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810902      0.1332638      0.1079723
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8165625624 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000451   -0.000059   -0.000096 Ang=  -0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944210     A.U. after    7 cycles
            NFock=  7  Conv=0.55D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001100    0.000001799   -0.000001535
      3        6           0.000004978   -0.000006399    0.000001297
      4        6          -0.000001547    0.000003374   -0.000004184
      5        7          -0.000003412   -0.000001538   -0.000001641
      6        6          -0.000003264   -0.000009707   -0.000010230
      7        7           0.000020260    0.000012447    0.000023353
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001387   -0.000003897   -0.000001181
     10        6           0.000009025    0.000013059   -0.000003685
     11        6          -0.000008593   -0.000011765   -0.000002808
     12        7          -0.000005511   -0.000001398    0.000003733
     13        6          -0.000000675   -0.000000742    0.000008982
     14        7           0.000027583    0.000003721    0.000002919
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000076   -0.000000904   -0.000001028
     17        6          -0.000001888   -0.000001290    0.000003500
     18        6           0.000009420    0.000002067   -0.000003299
     19        7          -0.000002752   -0.000001864   -0.000003005
     20        6          -0.000001710    0.000007725   -0.000011937
     21        7           0.000001739   -0.000011760    0.000027949
     22        1          -0.000000119    0.000000011   -0.000000369
     23        1           0.000000166    0.000000010   -0.000000111
     24        1           0.000000163    0.000000074   -0.000000481
     25        1           0.000000310   -0.000000315   -0.000000614
     26        1           0.000000512   -0.000000014    0.000001092
     27        1          -0.000000662    0.000000485    0.000000890
     28        1           0.000000740    0.000000116    0.000000468
     29        1           0.000000309    0.000002105    0.000002333
     30        1           0.000000041    0.000000199   -0.000000091
     31        1           0.000000253    0.000000523   -0.000000031
     32        1          -0.000000059    0.000000812    0.000000642
     33        1           0.000002651   -0.000001964    0.000000744
     34        1          -0.000002299   -0.000001126   -0.000000084
     35        1           0.000000393    0.000000961    0.000000792
     36        1           0.000002722    0.000000475    0.000000263
     37        1          -0.000001269    0.000000440   -0.000000542
     38        1           0.000000085    0.000000212    0.000000121
     39        1          -0.000000147    0.000000325   -0.000000784
     40        1          -0.000000088    0.000000578   -0.000000055
     41        1           0.000001328    0.000001176   -0.000000756
     42        1          -0.000000847    0.000001551    0.000001064
     43        1          -0.000000986   -0.000002133   -0.000000877
     44        1          -0.000000158   -0.000000133    0.000001288
     45        1          -0.000000625   -0.000001027   -0.000000132
     46        8           0.000024446   -0.000007637   -0.000007941
     47        1           0.000005211   -0.000003537    0.000006416
     48        1          -0.000008087   -0.000001680   -0.000003960
     49       20          -0.000065638    0.000016948   -0.000028942
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000065638 RMS     0.000008456

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000031089 RMS     0.000004934
 Search for a local minimum.
 Step number  56 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56
 DE= -4.88D-08 DEPred=-7.41D-08 R= 6.59D-01
 Trust test= 6.59D-01 RLast= 1.10D-02 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00010   0.00075   0.00111   0.00211   0.00230
     Eigenvalues ---    0.00231   0.00238   0.00291   0.00363   0.00431
     Eigenvalues ---    0.00699   0.00954   0.01399   0.01434   0.01510
     Eigenvalues ---    0.01685   0.01770   0.01858   0.01886   0.01936
     Eigenvalues ---    0.01978   0.02034   0.02110   0.02243   0.02348
     Eigenvalues ---    0.02435   0.02884   0.03603   0.03764   0.03853
     Eigenvalues ---    0.04010   0.04074   0.04091   0.04237   0.04481
     Eigenvalues ---    0.04777   0.05107   0.05307   0.05331   0.05338
     Eigenvalues ---    0.05343   0.05369   0.05377   0.05544   0.05546
     Eigenvalues ---    0.05567   0.05752   0.06356   0.08744   0.09339
     Eigenvalues ---    0.09446   0.09481   0.09668   0.10760   0.11351
     Eigenvalues ---    0.12847   0.12895   0.12991   0.13303   0.15399
     Eigenvalues ---    0.15669   0.15980   0.15985   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16006
     Eigenvalues ---    0.16007   0.16009   0.16018   0.16019   0.16032
     Eigenvalues ---    0.16068   0.16144   0.16389   0.17140   0.19681
     Eigenvalues ---    0.20446   0.21823   0.22202   0.22783   0.23324
     Eigenvalues ---    0.23419   0.23740   0.24069   0.24538   0.24895
     Eigenvalues ---    0.25107   0.27400   0.27447   0.28049   0.31926
     Eigenvalues ---    0.31998   0.32465   0.33711   0.33720   0.33778
     Eigenvalues ---    0.33795   0.33873   0.33909   0.34021   0.34025
     Eigenvalues ---    0.34094   0.34100   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34547   0.35724   0.36137   0.36244
     Eigenvalues ---    0.36325   0.36359   0.36411   0.39188   0.39345
     Eigenvalues ---    0.40349   0.42483   0.42639   0.43022   0.45338
     Eigenvalues ---    0.45428   0.45491   0.45580   0.45803   0.46717
     Eigenvalues ---    0.49035   0.49246   0.49757   0.52397   0.52942
     Eigenvalues ---    0.54331   0.54784   0.564401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    56   55   54   53   52
 RFO step:  Lambda=-2.09190991D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.26613   -1.19604   -0.50363    0.75547   -0.32193
 Iteration  1 RMS(Cart)=  0.00179308 RMS(Int)=  0.00000131
 Iteration  2 RMS(Cart)=  0.00000201 RMS(Int)=  0.00000050
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000050
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93572   0.00000   0.00002   0.00000   0.00002   2.93574
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07389   0.00000  -0.00001   0.00000  -0.00001   2.07388
    R5        2.84031   0.00000   0.00000   0.00000   0.00000   2.84031
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07600   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61984   0.00000   0.00000   0.00001   0.00001   2.61985
    R9        2.64872   0.00000   0.00002  -0.00001   0.00001   2.64873
   R10        2.66960   0.00000  -0.00002   0.00000  -0.00003   2.66957
   R11        2.04000   0.00000   0.00000   0.00000   0.00000   2.04000
   R12        2.58343   0.00000   0.00000   0.00000   0.00001   2.58344
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55061   0.00000   0.00000   0.00000   0.00000   2.55061
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60713   0.00000   0.00009   0.00004   0.00013   4.60726
   R17        2.93416   0.00000   0.00001   0.00000   0.00001   2.93417
   R18        2.07171   0.00000   0.00000   0.00000   0.00000   2.07170
   R19        2.06985   0.00000   0.00000   0.00000   0.00000   2.06985
   R20        2.07333   0.00000   0.00000   0.00000   0.00000   2.07333
   R21        2.84220   0.00000   0.00000  -0.00001  -0.00001   2.84219
   R22        2.07081   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07592   0.00000   0.00000   0.00000   0.00000   2.07592
   R24        2.61815   0.00001  -0.00002   0.00001  -0.00001   2.61815
   R25        2.64841  -0.00001   0.00004  -0.00002   0.00003   2.64843
   R26        2.67192   0.00000   0.00000  -0.00001  -0.00001   2.67191
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58407   0.00000  -0.00003   0.00000  -0.00002   2.58405
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54986   0.00000   0.00002   0.00000   0.00002   2.54988
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60830   0.00000  -0.00024   0.00002  -0.00022   4.60809
   R33        2.91644   0.00000   0.00002   0.00000   0.00002   2.91645
   R34        2.07319   0.00000   0.00000   0.00000   0.00000   2.07319
   R35        2.07321   0.00000  -0.00001   0.00000  -0.00001   2.07320
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84527   0.00000  -0.00002   0.00002   0.00000   2.84527
   R38        2.07805   0.00000  -0.00001   0.00000  -0.00001   2.07805
   R39        2.07810   0.00000   0.00001   0.00000   0.00001   2.07811
   R40        2.61894   0.00000   0.00000   0.00000   0.00000   2.61894
   R41        2.65042   0.00000   0.00002   0.00000   0.00002   2.65044
   R42        2.67377   0.00000  -0.00001   0.00000  -0.00001   2.67376
   R43        2.03909   0.00000   0.00000   0.00000  -0.00001   2.03909
   R44        2.58372   0.00000  -0.00003   0.00001  -0.00002   2.58370
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54936   0.00000   0.00002  -0.00001   0.00002   2.54937
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59938   0.00001   0.00002   0.00005   0.00007   4.59945
   R49        1.85050   0.00000  -0.00002   0.00001  -0.00001   1.85048
   R50        1.84963   0.00000  -0.00001   0.00000  -0.00001   1.84963
   R51        4.51808   0.00000  -0.00016  -0.00004  -0.00020   4.51788
    A1        1.91702   0.00000   0.00000   0.00000   0.00000   1.91702
    A2        1.94063   0.00000  -0.00002   0.00000  -0.00002   1.94061
    A3        1.95261   0.00000  -0.00002   0.00000  -0.00002   1.95259
    A4        1.88602   0.00000   0.00000   0.00000   0.00000   1.88603
    A5        1.87690   0.00000   0.00003   0.00000   0.00003   1.87693
    A6        1.88828   0.00000   0.00001   0.00000   0.00001   1.88829
    A7        1.96797   0.00000  -0.00003   0.00001  -0.00002   1.96795
    A8        1.91049   0.00000  -0.00001   0.00000  -0.00001   1.91048
    A9        1.91256   0.00000  -0.00001   0.00000   0.00000   1.91255
   A10        1.89248   0.00000   0.00007  -0.00002   0.00005   1.89253
   A11        1.92015   0.00000  -0.00002   0.00000  -0.00002   1.92013
   A12        1.85676   0.00000   0.00000   0.00000   0.00001   1.85676
   A13        2.30551   0.00000   0.00009  -0.00003   0.00006   2.30556
   A14        2.15127   0.00000  -0.00007   0.00002  -0.00006   2.15121
   A15        1.82522   0.00000  -0.00002   0.00001   0.00000   1.82522
   A16        1.92331   0.00000   0.00001  -0.00001   0.00000   1.92331
   A17        2.22267   0.00000   0.00002   0.00000   0.00002   2.22268
   A18        2.13699   0.00000  -0.00003   0.00001  -0.00002   2.13697
   A19        1.90795   0.00000   0.00001  -0.00002  -0.00001   1.90794
   A20        2.18348   0.00000  -0.00004   0.00001  -0.00002   2.18345
   A21        2.19171   0.00000   0.00003   0.00000   0.00003   2.19174
   A22        1.92191   0.00000  -0.00001   0.00001   0.00000   1.92191
   A23        2.15880   0.00000   0.00002  -0.00001   0.00001   2.15882
   A24        2.20246   0.00000  -0.00001   0.00000  -0.00001   2.20245
   A25        1.84635   0.00000   0.00001   0.00000   0.00001   1.84636
   A26        2.17929   0.00000   0.00009  -0.00003   0.00007   2.17936
   A27        2.24571   0.00000  -0.00013   0.00006  -0.00007   2.24564
   A28        1.93979   0.00000  -0.00001   0.00000  -0.00001   1.93979
   A29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   A30        1.95066   0.00000   0.00000   0.00000   0.00000   1.95066
   A31        1.88708   0.00000   0.00000   0.00000   0.00000   1.88708
   A32        1.88771   0.00000   0.00001   0.00000   0.00001   1.88772
   A33        1.87894   0.00000  -0.00001   0.00000  -0.00001   1.87893
   A34        1.97578   0.00000  -0.00003   0.00000  -0.00003   1.97576
   A35        1.90728   0.00000  -0.00001   0.00000   0.00000   1.90728
   A36        1.91252   0.00000   0.00000   0.00000   0.00001   1.91253
   A37        1.89121   0.00000   0.00002  -0.00002   0.00000   1.89121
   A38        1.91751   0.00000   0.00002   0.00001   0.00003   1.91753
   A39        1.85553   0.00000  -0.00001   0.00000   0.00000   1.85553
   A40        2.29960  -0.00001   0.00005  -0.00003   0.00002   2.29961
   A41        2.15806   0.00000  -0.00003   0.00001  -0.00002   2.15803
   A42        1.82497   0.00000  -0.00002   0.00002   0.00000   1.82498
   A43        1.92403   0.00000   0.00001  -0.00001   0.00000   1.92403
   A44        2.22350   0.00000   0.00003   0.00000   0.00003   2.22354
   A45        2.13556   0.00000  -0.00005   0.00001  -0.00004   2.13553
   A46        1.90833   0.00000   0.00002  -0.00003  -0.00001   1.90832
   A47        2.18434   0.00000  -0.00004   0.00003  -0.00001   2.18432
   A48        2.19048   0.00000   0.00002   0.00000   0.00003   2.19051
   A49        1.92208   0.00000  -0.00002   0.00003   0.00001   1.92209
   A50        2.15528   0.00000   0.00004  -0.00002   0.00001   2.15530
   A51        2.20582   0.00000  -0.00002   0.00000  -0.00002   2.20580
   A52        1.84536   0.00000   0.00001  -0.00001   0.00000   1.84536
   A53        2.08491  -0.00001   0.00019  -0.00008   0.00011   2.08502
   A54        2.35156   0.00001  -0.00020   0.00010  -0.00011   2.35145
   A55        1.94546   0.00000   0.00000   0.00000   0.00000   1.94546
   A56        1.94527   0.00000   0.00000  -0.00001  -0.00001   1.94526
   A57        1.91748   0.00000  -0.00002   0.00001  -0.00001   1.91747
   A58        1.89834   0.00000   0.00001   0.00000   0.00001   1.89835
   A59        1.87643   0.00000  -0.00002  -0.00001  -0.00002   1.87640
   A60        1.87833   0.00000   0.00003   0.00000   0.00004   1.87837
   A61        1.97164   0.00000  -0.00002   0.00002   0.00000   1.97164
   A62        1.90894   0.00000   0.00002   0.00000   0.00002   1.90896
   A63        1.90817   0.00000  -0.00002  -0.00002  -0.00004   1.90813
   A64        1.90762   0.00000   0.00002   0.00001   0.00003   1.90765
   A65        1.90736   0.00000   0.00000  -0.00001  -0.00001   1.90736
   A66        1.85656   0.00000   0.00000  -0.00001   0.00000   1.85656
   A67        2.30711   0.00000  -0.00001   0.00001  -0.00001   2.30710
   A68        2.15126   0.00000   0.00001   0.00001   0.00001   2.15128
   A69        1.82481   0.00000   0.00001  -0.00002  -0.00001   1.82480
   A70        1.92310   0.00000   0.00000   0.00000   0.00000   1.92310
   A71        2.22236   0.00000   0.00003   0.00000   0.00003   2.22239
   A72        2.13766   0.00000  -0.00003   0.00000  -0.00003   2.13763
   A73        1.90864   0.00000  -0.00002   0.00003   0.00001   1.90865
   A74        2.18439   0.00000  -0.00003  -0.00001  -0.00003   2.18436
   A75        2.19015   0.00000   0.00004  -0.00002   0.00002   2.19018
   A76        1.92200   0.00000   0.00002  -0.00003  -0.00001   1.92199
   A77        2.15559   0.00000   0.00001   0.00001   0.00002   2.15562
   A78        2.20559   0.00000  -0.00003   0.00002  -0.00001   2.20558
   A79        1.84624   0.00000  -0.00001   0.00002   0.00001   1.84624
   A80        2.07215   0.00002   0.00018   0.00011   0.00029   2.07243
   A81        2.36471  -0.00002  -0.00017  -0.00013  -0.00029   2.36442
   A82        1.89697   0.00000   0.00011  -0.00002   0.00009   1.89705
   A83        2.16182  -0.00001  -0.00022  -0.00016  -0.00038   2.16144
   A84        2.22238   0.00001   0.00009   0.00018   0.00027   2.22266
   A85        1.81737   0.00001   0.00017  -0.00006   0.00012   1.81749
   A86        1.86390  -0.00001  -0.00004   0.00001  -0.00003   1.86386
   A87        1.84378   0.00000  -0.00167  -0.00035  -0.00202   1.84176
   A88        1.96833  -0.00001  -0.00028  -0.00007  -0.00034   1.96799
   A89        1.95965   0.00003   0.00138   0.00060   0.00198   1.96163
   A90        1.99410  -0.00001   0.00021  -0.00018   0.00003   1.99413
    D1        3.12615   0.00000   0.00009  -0.00002   0.00007   3.12622
    D2        1.01800   0.00000   0.00003   0.00000   0.00002   1.01802
    D3       -1.01201   0.00000   0.00003  -0.00001   0.00002  -1.01199
    D4        1.03942   0.00000   0.00010  -0.00002   0.00008   1.03950
    D5       -1.06873   0.00000   0.00004  -0.00001   0.00003  -1.06869
    D6       -3.09874   0.00000   0.00005  -0.00001   0.00004  -3.09871
    D7       -1.07408   0.00000   0.00011  -0.00002   0.00009  -1.07398
    D8        3.10096   0.00000   0.00005   0.00000   0.00005   3.10101
    D9        1.07094   0.00000   0.00006  -0.00001   0.00005   1.07099
   D10       -1.82037   0.00000   0.00125   0.00009   0.00135  -1.81902
   D11        1.26017   0.00000   0.00116   0.00009   0.00125   1.26142
   D12        0.29804   0.00000   0.00127   0.00008   0.00135   0.29940
   D13       -2.90460   0.00000   0.00117   0.00008   0.00126  -2.90334
   D14        2.32204   0.00000   0.00130   0.00008   0.00138   2.32342
   D15       -0.88060   0.00000   0.00120   0.00008   0.00128  -0.87932
   D16        3.08211   0.00000  -0.00004  -0.00002  -0.00006   3.08205
   D17       -0.08173   0.00000  -0.00010   0.00001  -0.00009  -0.08182
   D18       -0.00674   0.00000   0.00004  -0.00002   0.00002  -0.00672
   D19        3.11260   0.00000  -0.00001   0.00001   0.00000   3.11260
   D20       -3.09203   0.00000   0.00008  -0.00002   0.00006  -3.09197
   D21        0.05992   0.00000   0.00008   0.00000   0.00008   0.05999
   D22        0.00277   0.00000   0.00001  -0.00002  -0.00001   0.00276
   D23       -3.12847   0.00000   0.00001  -0.00001   0.00000  -3.12846
   D24        0.00825   0.00000  -0.00008   0.00005  -0.00003   0.00822
   D25       -2.98063   0.00000   0.00008  -0.00015  -0.00007  -2.98070
   D26       -3.11239   0.00000  -0.00003   0.00002   0.00000  -3.11239
   D27        0.18192   0.00000   0.00013  -0.00018  -0.00005   0.18187
   D28        0.00236   0.00000  -0.00006   0.00006  -0.00001   0.00236
   D29       -3.13578   0.00000   0.00000  -0.00001   0.00000  -3.13579
   D30        3.13354   0.00000  -0.00006   0.00004  -0.00002   3.13352
   D31       -0.00461   0.00000   0.00000  -0.00002  -0.00002  -0.00462
   D32       -0.00637   0.00000   0.00008  -0.00007   0.00002  -0.00636
   D33        2.97467   0.00000  -0.00006   0.00014   0.00008   2.97475
   D34        3.13166   0.00000   0.00002   0.00000   0.00002   3.13168
   D35       -0.17048   0.00000  -0.00012   0.00020   0.00008  -0.17040
   D36        0.77986   0.00002   0.00001   0.00011   0.00012   0.77998
   D37        2.86615   0.00000  -0.00023   0.00000  -0.00023   2.86592
   D38       -1.28755  -0.00002  -0.00089  -0.00039  -0.00128  -1.28884
   D39       -2.17313   0.00001   0.00019  -0.00014   0.00005  -2.17308
   D40       -0.08684   0.00000  -0.00006  -0.00024  -0.00030  -0.08714
   D41        2.04264  -0.00003  -0.00071  -0.00064  -0.00135   2.04129
   D42       -1.04124   0.00000   0.00000   0.00001   0.00001  -1.04123
   D43        1.06821   0.00000   0.00000   0.00000  -0.00001   1.06821
   D44        3.09491   0.00000  -0.00001   0.00000  -0.00001   3.09490
   D45       -3.12904   0.00000   0.00000   0.00001   0.00001  -3.12903
   D46       -1.01959   0.00000   0.00000  -0.00001  -0.00001  -1.01959
   D47        1.00711   0.00000  -0.00001   0.00000  -0.00001   1.00710
   D48        1.06959   0.00000   0.00001   0.00001   0.00002   1.06961
   D49       -3.10414   0.00000   0.00001   0.00000   0.00000  -3.10414
   D50       -1.07745   0.00000   0.00000   0.00000   0.00000  -1.07744
   D51        1.69988   0.00000   0.00017   0.00004   0.00021   1.70009
   D52       -1.39990   0.00000   0.00024   0.00004   0.00027  -1.39963
   D53       -0.41865   0.00000   0.00018   0.00005   0.00023  -0.41842
   D54        2.76476   0.00000   0.00025   0.00004   0.00029   2.76505
   D55       -2.43903   0.00000   0.00017   0.00005   0.00021  -2.43881
   D56        0.74438   0.00000   0.00024   0.00004   0.00028   0.74466
   D57       -3.10593   0.00000   0.00006   0.00001   0.00008  -3.10585
   D58        0.02164   0.00000   0.00010  -0.00001   0.00009   0.02173
   D59       -0.00030   0.00000   0.00000   0.00002   0.00002  -0.00028
   D60        3.12727   0.00000   0.00004  -0.00001   0.00003   3.12731
   D61        3.11047   0.00000  -0.00005  -0.00001  -0.00006   3.11041
   D62       -0.04000   0.00000   0.00004  -0.00003   0.00001  -0.03998
   D63        0.00110   0.00000   0.00000  -0.00001  -0.00001   0.00109
   D64        3.13382   0.00000   0.00010  -0.00003   0.00006   3.13388
   D65       -0.00061   0.00000  -0.00001  -0.00001  -0.00002  -0.00063
   D66        3.09309   0.00000  -0.00009  -0.00002  -0.00010   3.09299
   D67       -3.12902   0.00000  -0.00004   0.00001  -0.00003  -3.12905
   D68       -0.03532   0.00000  -0.00012   0.00001  -0.00012  -0.03543
   D69       -0.00156   0.00000   0.00000   0.00000   0.00000  -0.00156
   D70        3.14073   0.00000   0.00003   0.00000   0.00002   3.14075
   D71       -3.13424   0.00000  -0.00010   0.00002  -0.00008  -3.13431
   D72        0.00806   0.00000  -0.00007   0.00002  -0.00005   0.00800
   D73        0.00131   0.00000   0.00001   0.00001   0.00001   0.00133
   D74       -3.08157   0.00000   0.00009   0.00002   0.00011  -3.08146
   D75       -3.14100   0.00000  -0.00002   0.00001  -0.00001  -3.14101
   D76        0.05930   0.00000   0.00006   0.00002   0.00008   0.05938
   D77       -0.08992  -0.00002  -0.00049   0.00029  -0.00019  -0.09011
   D78       -2.10390   0.00000  -0.00041   0.00035  -0.00006  -2.10395
   D79        1.89629   0.00001  -0.00172   0.00013  -0.00159   1.89470
   D80        2.98677  -0.00002  -0.00058   0.00029  -0.00030   2.98647
   D81        0.97278   0.00000  -0.00051   0.00034  -0.00016   0.97262
   D82       -1.31021   0.00001  -0.00182   0.00012  -0.00170  -1.31191
   D83       -1.06368   0.00000  -0.00003  -0.00005  -0.00008  -1.06376
   D84        3.09068   0.00000  -0.00006  -0.00007  -0.00013   3.09055
   D85        1.06426   0.00000  -0.00006  -0.00005  -0.00011   1.06415
   D86        1.06100   0.00000  -0.00002  -0.00005  -0.00007   1.06092
   D87       -1.06783   0.00000  -0.00005  -0.00008  -0.00013  -1.06796
   D88       -3.09424   0.00000  -0.00005  -0.00006  -0.00011  -3.09435
   D89        3.14138   0.00000   0.00000  -0.00005  -0.00004   3.14134
   D90        1.01255   0.00000  -0.00002  -0.00007  -0.00009   1.01246
   D91       -1.01386   0.00000  -0.00003  -0.00005  -0.00008  -1.01394
   D92        0.05811   0.00000   0.00128   0.00016   0.00144   0.05955
   D93       -3.08635   0.00000   0.00119   0.00011   0.00129  -3.08506
   D94        2.18768   0.00000   0.00131   0.00018   0.00148   2.18916
   D95       -0.95678   0.00000   0.00121   0.00012   0.00134  -0.95545
   D96       -2.07029   0.00000   0.00132   0.00017   0.00149  -2.06880
   D97        1.06844   0.00000   0.00123   0.00011   0.00134   1.06978
   D98        3.13956   0.00000  -0.00010  -0.00002  -0.00012   3.13944
   D99        0.01073   0.00000  -0.00016  -0.00007  -0.00023   0.01050
   D100       0.00045   0.00000  -0.00002   0.00002   0.00001   0.00045
   D101      -3.12839   0.00000  -0.00008  -0.00002  -0.00010  -3.12849
   D102      -3.13984   0.00000   0.00008   0.00004   0.00012  -3.13971
   D103       0.00018   0.00000   0.00011   0.00004   0.00016   0.00034
   D104      -0.00044   0.00000   0.00001   0.00000   0.00001  -0.00043
   D105       3.13958   0.00000   0.00004   0.00000   0.00005   3.13962
   D106      -0.00030   0.00000   0.00002  -0.00004  -0.00002  -0.00032
   D107       3.12885   0.00000   0.00003   0.00011   0.00014   3.12899
   D108       3.12927   0.00000   0.00008   0.00000   0.00008   3.12935
   D109      -0.02477   0.00000   0.00009   0.00015   0.00024  -0.02453
   D110       0.00027   0.00000   0.00000  -0.00003  -0.00002   0.00025
   D111      -3.14001   0.00000  -0.00002   0.00002   0.00000  -3.14001
   D112      -3.13974   0.00000  -0.00003  -0.00003  -0.00006  -3.13980
   D113       0.00317   0.00000  -0.00006   0.00002  -0.00004   0.00313
   D114       0.00001   0.00000  -0.00001   0.00004   0.00003   0.00004
   D115      -3.12601   0.00000  -0.00004  -0.00015  -0.00018  -3.12619
   D116       3.14025   0.00000   0.00002  -0.00001   0.00000   3.14025
   D117       0.01422   0.00000  -0.00001  -0.00020  -0.00020   0.01402
   D118      -1.08411   0.00000  -0.00049   0.00045  -0.00004  -1.08415
   D119       0.90175  -0.00001  -0.00044   0.00035  -0.00010   0.90165
   D120      -3.11591   0.00001   0.00148   0.00098   0.00245  -3.11345
   D121       2.04040   0.00000  -0.00047   0.00065   0.00019   2.04059
   D122      -2.25693   0.00000  -0.00042   0.00055   0.00013  -2.25680
   D123       0.00860   0.00001   0.00150   0.00118   0.00268   0.01128
   D124      -0.42756   0.00001   0.00140   0.00083   0.00223  -0.42533
   D125      -2.39750  -0.00001   0.00148   0.00081   0.00229  -2.39521
   D126       1.61585  -0.00001   0.00038   0.00051   0.00089   1.61675
   D127       2.63800   0.00001   0.00107   0.00078   0.00186   2.63986
   D128       0.66807  -0.00001   0.00116   0.00076   0.00192   0.66998
   D129      -1.60177  -0.00001   0.00006   0.00047   0.00052  -1.60124
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.015242     0.001800     NO 
 RMS     Displacement     0.001793     0.001200     NO 
 Predicted change in Energy=-6.280814D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.342343   -3.175122    1.615050
      3          6           0       -2.088791   -2.775381    0.888480
      4          6           0       -1.842394   -1.815448   -0.080962
      5          7           0       -0.832012   -3.333571    1.159680
      6          6           0        0.111754   -2.721832    0.382484
      7          7           0       -0.464814   -1.778452   -0.391697
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.698369    3.822123    1.345647
     10          6           0       -1.711240    3.291321    0.342694
     11          6           0       -1.362471    1.998679   -0.013600
     12          7           0       -0.877128    4.107885   -0.432971
     13          6           0       -0.073508    3.323257   -1.212963
     14          7           0       -0.337075    2.019364   -0.986887
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873536   -0.033293    1.069696
     17          6           0        4.865427   -0.171299   -0.040105
     18          6           0        3.489240   -0.010905   -0.072631
     19          7           0        5.210882   -0.519006   -1.354225
     20          6           0        4.081542   -0.560668   -2.123761
     21          7           0        2.999941   -0.255218   -1.377553
     22          1           0       -4.321266   -2.952410    3.554017
     23          1           0       -3.328058   -1.553535    3.103982
     24          1           0       -2.559672   -3.049056    3.678985
     25          1           0       -4.203162   -2.784625    1.061324
     26          1           0       -3.444280   -4.268951    1.615218
     27          1           0       -2.564073   -1.180453   -0.572219
     28          1           0       -0.656498   -4.081059    1.822570
     29          1           0        1.160033   -2.977248    0.401449
     30          1           0       -1.554377    3.344644    3.163317
     31          1           0       -2.812695    4.574682    3.391825
     32          1           0       -1.299151    5.003172    2.580667
     33          1           0       -3.462091    3.055273    1.517389
     34          1           0       -3.223188    4.692310    0.928392
     35          1           0       -1.772098    1.079014    0.374060
     36          1           0       -0.877882    5.122309   -0.421230
     37          1           0        0.657867    3.718510   -1.900803
     38          1           0        4.675853    1.228097    2.411010
     39          1           0        4.541290   -0.518500    2.747123
     40          1           0        6.002103    0.368737    3.202671
     41          1           0        6.458277   -0.961376    1.147048
     42          1           0        6.587927    0.762832    0.814463
     43          1           0        2.843615    0.269659    0.745156
     44          1           0        6.153029   -0.708067   -1.680080
     45          1           0        4.085310   -0.806981   -3.174321
     46          8           0       -0.050839   -0.588179   -4.023772
     47          1           0       -0.325932   -1.478507   -4.324665
     48          1           0       -0.150716    0.039315   -4.768275
     49         20           0        0.605706   -0.084733   -1.780735
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553526   0.000000
     3  C    2.545361   1.503027   0.000000
     4  C    3.610527   2.641027   1.386363   0.000000
     5  N    3.264237   2.556215   1.401649   2.205621   0.000000
     6  C    4.413767   3.695332   2.258606   2.203408   1.367096
     7  N    4.615512   3.775963   2.295653   1.412675   2.227106
     8  C    6.995964   7.574692   7.215222   6.638217   7.792953
     9  C    6.732579   7.031978   6.641358   5.877934   7.397420
    10  C    6.748743   6.789277   6.102893   5.125990   6.732734
    11  C    5.935027   5.774134   4.912529   3.844793   5.485514
    12  N    8.015012   7.957001   7.112926   6.011782   7.610114
    13  C    8.062975   7.804606   6.758018   5.551276   7.107610
    14  N    6.897530   6.540979   5.438299   4.218112   5.788491
    15  C    9.117364   9.275452   8.077142   7.790484   7.168588
    16  C    9.826875   9.751971   8.423215   8.002229   7.474243
    17  C    9.159694   8.895504   7.483627   6.906501   6.625727
    18  C    8.006987   7.715638   6.299245   5.628744   5.588552
    19  N    9.901210   9.435529   7.962800   7.283588   7.124469
    20  C    9.334375   8.713677   7.214677   6.390659   6.527862
    21  N    8.143455   7.596452   6.114027   5.250112   5.531516
    22  H    1.095149   2.183457   3.481433   4.544290   4.248886
    23  H    1.096355   2.201514   2.817293   3.524155   3.630301
    24  H    1.097449   2.210949   2.843158   4.021627   3.068006
    25  H    2.178910   1.095495   2.121444   2.795952   3.416968
    26  H    2.182714   1.098569   2.143887   3.385668   2.811832
    27  H    4.016834   3.060810   2.214346   1.079524   3.261200
    28  H    3.326329   2.842104   2.151461   3.187911   1.014380
    29  H    5.283067   4.667266   3.291323   3.255313   2.161047
    30  H    6.266480   6.935511   6.550969   6.102037   7.009631
    31  H    7.252234   7.968496   7.798346   7.337268   8.452576
    32  H    7.945719   8.484783   7.999557   7.339820   8.469870
    33  H    5.912971   6.232312   6.023123   5.376065   6.918280
    34  H    7.649769   7.898240   7.553467   6.728767   8.377707
    35  H    4.877482   4.701425   3.901446   2.930852   4.579504
    36  H    8.882020   8.891983   8.096613   7.012741   8.602516
    37  H    9.035428   8.711204   7.582536   6.339386   7.830590
    38  H    8.968349   9.182231   8.006644   7.613188   7.260249
    39  H    8.213196   8.395886   7.246105   7.101518   6.270324
    40  H    9.860021  10.119197   8.983514   8.780036   8.036543
    41  H   10.170527  10.058422   8.741273   8.434369   7.666536
    42  H   10.779219  10.712548   9.370692   8.861130   8.482640
    43  H    7.261615   7.133675   5.798400   5.195076   5.163848
    44  H   10.832417  10.349219   8.876874   8.228624   7.984253
    45  H    9.912006   9.149656   7.648561   6.761919   7.024762
    46  O    8.109200   7.023005   5.750419   4.501289   5.917396
    47  H    8.092497   6.874406   5.653887   4.519093   5.811663
    48  H    8.899878   7.827256   6.608897   5.317219   6.854281
    49  Ca   6.787971   6.055490   4.650227   3.446418   4.611727
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349723   0.000000
     8  C    7.619598   6.921377   0.000000
     9  C    7.186642   6.274836   1.552697   0.000000
    10  C    6.283542   5.272144   2.552074   1.504024   0.000000
    11  C    4.961195   3.900701   3.566136   2.637635   1.385463
    12  N    6.948949   5.900904   3.346024   2.561652   1.401490
    13  C    6.254828   5.182184   4.471075   3.699358   2.259038
    14  N    4.955357   3.846294   4.616305   3.777084   2.296517
    15  C    6.275698   6.679826   8.270198   8.748826   7.847516
    16  C    6.395204   6.734681   9.130772   9.403082   8.313268
    17  C    5.411211   5.578353   8.629098   8.664799   7.442367
    18  C    4.354729   4.342875   7.492165   7.415532   6.174316
    19  N    5.819768   5.892893   9.563091   9.417588   8.081701
    20  C    5.168279   5.015217   9.141431   8.787084   7.380891
    21  N    4.186113   3.911097   7.875100   7.517397   6.142672
    22  H    5.455590   5.640839   7.561934   7.307872   7.490595
    23  H    4.539139   4.524216   5.916644   5.690866   5.806156
    24  H    4.255645   4.751139   7.341129   7.257879   7.214642
    25  H    4.368440   4.135082   7.499577   6.781914   6.606302
    26  H    4.069225   4.371214   8.660222   8.129854   7.860055
    27  H    3.232237   2.190223   6.326148   5.359292   4.643399
    28  H    2.124042   3.200269   8.450879   8.176611   7.593056
    29  H    1.079113   2.169406   8.197490   7.874657   6.895116
    30  H    6.878311   6.330196   1.096299   2.200143   2.825485
    31  H    8.417105   7.758214   1.095317   2.183177   3.486749
    32  H    8.154652   7.451274   1.097160   2.208611   2.847590
    33  H    6.887331   5.999431   2.176060   1.095821   2.121581
    34  H    8.147967   7.156956   2.181934   1.098527   2.142848
    35  H    4.242098   3.234267   3.909127   3.053949   2.213367
    36  H    7.947067   6.913175   3.456260   2.850704   2.151878
    37  H    6.854900   5.809854   5.359491   4.670599   3.290659
    38  H    6.367720   6.581866   7.358624   7.889431   7.023516
    39  H    5.483336   6.041584   8.107909   8.556740   7.706500
    40  H    7.225046   7.703954   8.931235   9.543198   8.730213
    41  H    6.630394   7.138945  10.072884  10.332738   9.245184
    42  H    7.366838   7.593030   9.485474   9.791666   8.688613
    43  H    4.067384   4.053751   6.576171   6.610157   5.480795
    44  H    6.693760   6.826529  10.516011  10.393502   9.051709
    45  H    5.666274   5.421290   9.862167   9.374274   7.922466
    46  O    4.898367   3.844489   8.497404   7.435781   6.072354
    47  H    4.888218   3.946834   9.200807   8.116500   6.815760
    48  H    5.850055   4.749460   8.761184   7.627596   6.255621
    49  Ca   3.446418   2.438057   6.748740   5.996224   4.612476
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204581   0.000000
    13  C    2.203271   1.367419   0.000000
    14  N    1.413914   2.227195   1.349338   0.000000
    15  C    7.236622   7.754940   7.118002   6.759701   0.000000
    16  C    7.593566   8.060945   7.200298   6.856721   1.543321
    17  C    6.595167   7.172357   6.162840   5.723760   2.542093
    18  C    5.251763   6.013272   5.011004   4.427023   3.064848
    19  N    7.165542   7.701993   6.535114   6.112126   3.872965
    20  C    6.374977   7.017305   5.760110   5.241491   4.775330
    21  N    5.096181   5.912746   4.720028   4.057341   4.447816
    22  H    6.782010   8.809423   8.952740   7.823818  10.141878
    23  H    5.118699   7.111173   7.280880   6.200549   8.774314
    24  H    6.367740   8.423832   8.409432   7.238728   8.558700
    25  H    5.666126   7.797571   7.715740   6.497700  10.009853
    26  H    6.802218   8.997596   8.775098   7.481216   9.825743
    27  H    3.444239   5.552629   5.186219   3.920497   8.477726
    28  H    6.390081   8.496761   8.023604   6.723856   7.348537
    29  H    5.594207   7.419258   6.619993   5.397679   5.592917
    30  H    3.455612   3.738247   4.620092   4.523536   7.477001
    31  H    4.509530   4.312004   5.502116   5.641938   9.164728
    32  H    3.970038   3.172011   4.326192   4.749330   8.057199
    33  H    2.805124   3.404986   4.359946   4.136451   9.167338
    34  H    3.406650   2.774682   4.047245   4.375224   9.651004
    35  H    1.078823   3.259805   3.231173   2.189915   7.339603
    36  H    3.187169   1.014492   2.123781   3.200110   8.299230
    37  H    3.255936   2.159248   1.079008   2.170771   7.176539
    38  H    6.552396   6.871463   6.330822   6.107475   1.097086
    39  H    6.986572   7.802287   7.192895   6.646956   1.097091
    40  H    8.199882   8.632667   8.070939   7.775740   1.094530
    41  H    8.442342   9.055497   8.160389   7.721094   2.171895
    42  H    8.088377   8.274812   7.418958   7.264942   2.171311
    43  H    4.610465   5.473928   4.654921   4.022217   2.921597
    44  H    8.160048   8.612304   7.432330   7.073955   4.332625
    45  H    6.894941   7.503113   6.180741   5.685999   5.826915
    46  O    4.949111   5.969056   4.816690   4.012965   8.386053
    47  H    5.634760   6.830584   5.727421   4.834873   8.923037
    48  H    5.283408   5.989641   4.840505   4.272496   8.992606
    49  Ca   3.367061   4.646860   3.521093   2.438495   6.265899
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505652   0.000000
    18  C    2.643914   1.385885   0.000000
    19  N    2.559379   1.402552   2.205607   0.000000
    20  C    3.699667   2.260024   2.204586   1.367234   0.000000
    21  N    3.780982   2.296921   1.414893   2.226743   1.349069
    22  H   10.891607  10.249275   9.099947  10.994278  10.419443
    23  H    9.545617   8.884203   7.677639   9.688104   9.122350
    24  H    9.328570   8.788926   7.739143   9.597701   9.163497
    25  H   10.445561   9.501680   8.255448   9.979585   9.150250
    26  H   10.249883   9.411806   8.309843   9.888959   9.185278
    27  H    8.672088   7.516582   6.185468   7.842127   6.852417
    28  H    7.719622   7.017651   6.111062   7.563490   7.100401
    29  H    5.597369   4.668861   3.801204   5.053189   4.555410
    30  H    8.424227   7.989847   6.867979   9.005815   8.658421
    31  H   10.103283   9.656917   8.529035  10.623015  10.213913
    32  H    8.893619   8.464374   7.423587   9.399912   9.057584
    33  H    9.843455   9.065545   7.762126   9.810306   9.123564
    34  H   10.251911   9.487801   8.257055  10.173578   9.500974
    35  H    7.757374   6.766945   5.391579   7.369032   6.572121
    36  H    8.624659   7.820047   6.748567   8.352721   7.732447
    37  H    7.078354   6.024648   5.026671   6.243816   5.484764
    38  H    2.196514   2.828818   3.018551   4.185167   4.910910
    39  H    2.196376   2.827411   3.052127   4.155648   4.892715
    40  H    2.174336   3.478400   4.145626   4.709503   5.737876
    41  H    1.099656   2.137925   3.347566   2.829850   4.062958
    42  H    1.099688   2.137731   3.314735   2.870988   4.082497
    43  H    3.062275   2.213324   1.079038   3.260882   3.233048
    44  H    2.845120   2.153034   3.188370   1.014676   2.123590
    45  H    4.669906   3.291805   3.257225   2.159303   1.079055
    46  O    7.832595   6.341377   5.336377   5.900590   4.548337
    47  H    8.343931   6.856855   5.898236   6.356136   5.011211
    48  H    8.389207   6.896495   5.941454   6.380767   5.026474
    49  Ca   5.989795   4.602446   3.352288   4.645228   3.524999
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.230131   0.000000
    23  H    7.862147   1.773653   0.000000
    24  H    8.017694   1.768664   1.776972   0.000000
    25  H    8.014407   2.501124   2.540441   3.102118   0.000000
    26  H    8.160559   2.502265   3.098937   2.555350   1.756680
    27  H    5.697620   4.822177   3.773237   4.643752   2.815749
    28  H    6.184447   4.207409   3.894564   2.851909   3.852151
    29  H    3.736249   6.323286   5.428960   4.958186   5.407069
    30  H    7.370232   6.889210   5.209763   6.492760   7.000170
    31  H    8.936534   7.678490   6.156582   7.633339   7.843726
    32  H    7.861320   8.565738   6.883366   8.223964   8.449346
    33  H    7.816514   6.401430   4.876101   6.538325   5.904371
    34  H    8.277847   8.157293   6.614739   8.242255   7.542054
    35  H    5.255538   5.732606   4.099244   5.346379   4.616287
    36  H    6.698497   9.636419   7.937089   9.295773   8.704887
    37  H    4.642157   9.952287   8.290352   9.342727   8.642602
    38  H    4.400240   9.986554   8.501782   8.500272   9.836692
    39  H    4.411125   9.226045   7.945142   7.595771   9.189270
    40  H    5.511873  10.850134   9.526636   9.231044  10.893874
    41  H    4.339626  11.223024   9.997630   9.596485  10.816555
    42  H    4.326084  11.845619  10.437156  10.315743  11.361910
    43  H    2.192220   8.343078   6.854024   6.986897   7.686721
    44  H    3.199774  11.922404  10.653313  10.493378  10.912290
    45  H    2.170448  10.979250   9.743329   9.805636   9.515805
    46  O    4.052234   9.013824   7.904237   8.466560   6.922742
    47  H    4.609050   8.955932   8.012689   8.456633   6.763707
    48  H    4.637930   9.777753   8.637425   9.311139   7.640758
    49  Ca   2.433923   7.807574   6.441455   6.972473   6.204186
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885675   0.000000
    28  H    2.801791   4.217508   0.000000
    29  H    4.933704   4.247995   2.556906   0.000000
    30  H    7.995948   5.954009   7.599004   7.413653   0.000000
    31  H    9.042405   6.992642   9.057240   9.041934   1.774422
    32  H    9.565874   7.055348   9.138433   8.630392   1.776326
    33  H    7.324900   4.807731   7.674095   7.681189   2.536175
    34  H    8.990263   6.097181   9.184740   8.849430   3.097745
    35  H    5.739111   2.574463   5.474403   5.005137   3.600061
    36  H    9.946320   6.526166   9.475528   8.392420   4.057920
    37  H    9.643109   6.012144   8.742101   7.098289   5.538872
    38  H    9.838059   8.192515   7.547673   5.838172   6.622802
    39  H    8.894741   7.870349   6.368957   4.793801   7.228710
    40  H   10.642477   9.488369   8.126643   6.518290   8.121451
    41  H   10.450832   9.187310   7.797998   5.717609   9.317176
    42  H   11.251899   9.458242   8.772756   6.604605   8.858893
    43  H    7.803436   5.751642   5.686858   3.673552   5.886031
    44  H   10.753940   8.799907   8.367513   5.866170   9.964290
    45  H    9.571816   7.150155   7.627139   5.104257   9.444984
    46  O    7.540672   4.310493   6.837159   5.172663   8.329584
    47  H    7.265871   4.379379   6.683640   5.175951   8.991204
    48  H    8.376020   4.991895   7.789257   6.127296   8.706642
    49  Ca   6.741110   3.564914   5.526987   3.665494   6.392984
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769858   0.000000
    33  H    2.498765   3.098899   0.000000
    34  H    2.500168   2.555105   1.756098   0.000000
    35  H    4.733862   4.526788   2.840578   3.933047   0.000000
    36  H    4.310776   3.033653   3.835233   2.739861   4.216674
    37  H    6.386685   5.056070   5.394253   4.900532   4.248137
    38  H    8.260750   7.069699   8.388281   8.751787   6.763687
    39  H    8.968681   8.039112   8.850887   9.526145   6.931258
    40  H    9.768645   8.670247   9.981414  10.438947   8.303236
    41  H   11.028957   9.889832  10.709077  11.213507   8.514679
    42  H   10.466360   9.127210  10.332098  10.569378   8.377585
    43  H    7.584980   6.552690   6.936708   7.509961   4.700805
    44  H   11.576522  10.310538  10.809120  11.130213   8.379784
    45  H   10.938878   9.791332   9.689810  10.024400   7.103324
    46  O    9.448495   8.743003   7.457604   7.903879   5.008312
    47  H   10.117772   9.520658   8.032450   8.606259   5.541690
    48  H    9.707880   8.942356   7.718212   7.971353   5.491217
    49  Ca   7.755707   6.966856   6.106082   6.694770   3.413415
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553098   0.000000
    38  H    7.350540   6.398289   0.000000
    39  H    8.439467   7.391647   1.783727   0.000000
    40  H    9.113907   8.113402   1.767531   1.768810   0.000000
    41  H    9.658672   8.052049   3.093288   2.535985   2.490558
    42  H    8.733286   7.160608   2.534060   3.092848   2.490389
    43  H    6.225609   4.865508   2.655329   2.740651   4.003154
    44  H    9.220179   7.059753   4.761071   4.715269   5.002353
    45  H    8.207878   5.818014   5.973793   5.945976   6.761836
    46  O    6.802351   4.853539   8.188217   8.181535   9.474981
    47  H    7.688447   5.818244   8.815491   8.638383  10.005855
    48  H    6.727734   4.734204   8.732188   8.877347  10.074804
    49  Ca   5.582345   3.805496   5.988351   6.014854   7.359421
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760771   0.000000
    43  H    3.839629   3.777287   0.000000
    44  H    2.854819   2.928383   4.217812   0.000000
    45  H    4.932447   4.963647   4.250090   2.553037   0.000000
    46  O    8.321373   8.325080   5.644150   6.632891   4.228140
    47  H    8.731126   8.901443   6.229383   7.040195   4.607961
    48  H    8.925873   8.780646   6.278296   7.059230   4.604436
    49  Ca   6.602500   6.575742   3.393222   5.583141   3.817246
                   46         47         48         49
    46  O    0.000000
    47  H    0.979233   0.000000
    48  H    0.978779   1.590998   0.000000
    49  Ca   2.390758   3.046660   3.084308   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.262119   -3.195026   -1.960883
      2          6           0        3.849461   -3.606244   -0.520724
      3          6           0        2.495478   -3.082172   -0.131919
      4          6           0        2.104457   -2.038911    0.693133
      5          7           0        1.296790   -3.587405   -0.653939
      6          6           0        0.247383   -2.865957   -0.156737
      7          7           0        0.698739   -1.900557    0.671535
      8          6           0        3.374961    3.734846   -2.326051
      9          6           0        3.670691    3.416414   -0.835409
     10          6           0        2.444659    3.020082   -0.059615
     11          6           0        1.930814    1.780069    0.283664
     12          7           0        1.516928    3.939116    0.449172
     13          6           0        0.501569    3.262769    1.066776
     14          7           0        0.714445    1.932649    0.988164
     15          6           0       -4.031305    0.255048   -3.523716
     16          6           0       -4.994183    0.084037   -2.329790
     17          6           0       -4.279058   -0.025966   -1.009380
     18          6           0       -2.938789    0.058362   -0.666967
     19          7           0       -4.939930   -0.252652    0.206766
     20          6           0       -4.022371   -0.299474    1.219300
     21          7           0       -2.779644   -0.113297    0.728428
     22          1           0        5.259019   -3.587322   -2.188139
     23          1           0        4.293505   -2.104360   -2.067927
     24          1           0        3.570332   -3.593424   -2.713945
     25          1           0        4.587011   -3.224076    0.193473
     26          1           0        3.869055   -4.700928   -0.430524
     27          1           0        2.738947   -1.410228    1.299394
     28          1           0        1.223585   -4.372009   -1.292690
     29          1           0       -0.784536   -3.062389   -0.403808
     30          1           0        2.940695    2.867562   -2.837033
     31          1           0        4.303825    4.003537   -2.840575
     32          1           0        2.680193    4.577362   -2.431993
     33          1           0        4.395709    2.596772   -0.777472
     34          1           0        4.148043    4.284737   -0.361159
     35          1           0        2.350302    0.811902    0.058850
     36          1           0        1.593986    4.948040    0.376174
     37          1           0       -0.336941    3.749901    1.539917
     38          1           0       -3.433391    1.170038   -3.429429
     39          1           0       -3.352754   -0.601867   -3.617934
     40          1           0       -4.602474    0.329343   -4.454438
     41          1           0       -5.611574   -0.812686   -2.484573
     42          1           0       -5.688260    0.936383   -2.296984
     43          1           0       -2.104777    0.238973   -1.327365
     44          1           0       -5.942778   -0.362811    0.315054
     45          1           0       -4.283942   -0.464583    2.253069
     46          8           0       -0.446608   -0.416059    4.027804
     47          1           0       -0.312919   -1.295057    4.438153
     48          1           0       -0.474193    0.259573    4.735454
     49         20           0       -0.534971   -0.048308    1.667152
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810757      0.1332776      0.1079713
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8220950599 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000404   -0.000035   -0.000122 Ang=  -0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944217     A.U. after    7 cycles
            NFock=  7  Conv=0.57D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47872.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002680    0.000004389   -0.000002116
      3        6           0.000010734   -0.000012069    0.000008099
      4        6          -0.000009662    0.000001531   -0.000006884
      5        7          -0.000008711    0.000006008   -0.000005125
      6        6          -0.000002431   -0.000010646   -0.000009838
      7        7           0.000030875    0.000015484    0.000023381
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000491   -0.000005580    0.000003689
     10        6           0.000010326    0.000020558   -0.000005887
     11        6          -0.000009115   -0.000016417   -0.000002939
     12        7          -0.000011519   -0.000009290    0.000013623
     13        6           0.000005821   -0.000006040    0.000005628
     14        7           0.000024183    0.000022034   -0.000005340
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000001273    0.000001226    0.000002653
     17        6          -0.000003436   -0.000000360   -0.000002083
     18        6           0.000001462   -0.000003788   -0.000003330
     19        7           0.000008226    0.000001372    0.000005695
     20        6          -0.000009158    0.000006479   -0.000007751
     21        7           0.000002090   -0.000005996    0.000015568
     22        1           0.000000304   -0.000000115   -0.000000219
     23        1           0.000000496    0.000000616    0.000000561
     24        1           0.000000689    0.000000206    0.000000690
     25        1          -0.000000203    0.000001437   -0.000001688
     26        1          -0.000001179   -0.000000031    0.000000173
     27        1          -0.000002401    0.000000416    0.000002352
     28        1           0.000002814   -0.000000119    0.000000003
     29        1           0.000000800    0.000001351    0.000002863
     30        1           0.000001000    0.000000003    0.000000588
     31        1           0.000000491   -0.000000102   -0.000000642
     32        1           0.000000810    0.000000321    0.000000575
     33        1           0.000001863   -0.000002589    0.000000516
     34        1          -0.000001555   -0.000000663   -0.000000891
     35        1          -0.000001803    0.000001927    0.000004381
     36        1           0.000002891   -0.000000050   -0.000003017
     37        1          -0.000002245    0.000001693   -0.000001616
     38        1          -0.000001273    0.000000458    0.000000552
     39        1          -0.000000830    0.000000164    0.000000714
     40        1          -0.000000831   -0.000000061    0.000000260
     41        1          -0.000000743   -0.000000465   -0.000000228
     42        1           0.000000156   -0.000000260   -0.000001303
     43        1          -0.000000138   -0.000000666    0.000000251
     44        1          -0.000000110    0.000000259   -0.000001441
     45        1           0.000001625   -0.000002722    0.000000592
     46        8           0.000017893    0.000011289   -0.000003979
     47        1           0.000005263   -0.000007806    0.000003128
     48        1          -0.000005850   -0.000008511   -0.000013627
     49       20          -0.000055030   -0.000004385   -0.000009776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000055030 RMS     0.000008215

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000024177 RMS     0.000004861
 Search for a local minimum.
 Step number  57 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
 DE= -7.04D-08 DEPred=-6.28D-08 R= 1.12D+00
 Trust test= 1.12D+00 RLast= 8.52D-03 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00009   0.00072   0.00111   0.00190   0.00230
     Eigenvalues ---    0.00231   0.00232   0.00287   0.00365   0.00388
     Eigenvalues ---    0.00590   0.00888   0.01424   0.01445   0.01522
     Eigenvalues ---    0.01708   0.01769   0.01858   0.01884   0.01938
     Eigenvalues ---    0.01973   0.02029   0.02090   0.02241   0.02364
     Eigenvalues ---    0.02411   0.02771   0.03558   0.03779   0.03873
     Eigenvalues ---    0.04009   0.04075   0.04097   0.04247   0.04467
     Eigenvalues ---    0.04769   0.04925   0.05267   0.05327   0.05334
     Eigenvalues ---    0.05343   0.05357   0.05376   0.05509   0.05546
     Eigenvalues ---    0.05556   0.05590   0.06435   0.07718   0.08863
     Eigenvalues ---    0.09432   0.09451   0.09516   0.10677   0.11523
     Eigenvalues ---    0.12837   0.12902   0.12995   0.13180   0.15379
     Eigenvalues ---    0.15699   0.15980   0.15985   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16004   0.16006
     Eigenvalues ---    0.16008   0.16009   0.16018   0.16020   0.16050
     Eigenvalues ---    0.16099   0.16128   0.16631   0.16917   0.20061
     Eigenvalues ---    0.20357   0.21805   0.22194   0.22784   0.23324
     Eigenvalues ---    0.23430   0.23700   0.24095   0.24497   0.25020
     Eigenvalues ---    0.25165   0.27403   0.27452   0.28066   0.31926
     Eigenvalues ---    0.32001   0.32473   0.33711   0.33720   0.33779
     Eigenvalues ---    0.33795   0.33874   0.33909   0.34021   0.34028
     Eigenvalues ---    0.34094   0.34100   0.34116   0.34211   0.34238
     Eigenvalues ---    0.34321   0.34549   0.35725   0.36139   0.36244
     Eigenvalues ---    0.36325   0.36359   0.36411   0.39266   0.39555
     Eigenvalues ---    0.40347   0.42506   0.42720   0.43023   0.45345
     Eigenvalues ---    0.45437   0.45493   0.45581   0.45795   0.46769
     Eigenvalues ---    0.49111   0.49249   0.49884   0.52427   0.52990
     Eigenvalues ---    0.54355   0.54812   0.564771000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   9.46D-05 Eigenvector:
                         D128      D125      D127      D124      D129
   1                    0.42830   0.42140   0.40400   0.39711   0.33040
                         D126       A87      D120       A89       D38
   1                    0.32350  -0.12506   0.10799   0.09418  -0.09232
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    57   56   55   54   53
 RFO step:  Lambda=-2.16898144D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    3.31639   -3.19795    0.28536    0.95773   -0.36152
 Iteration  1 RMS(Cart)=  0.00223495 RMS(Int)=  0.00000204
 Iteration  2 RMS(Cart)=  0.00000292 RMS(Int)=  0.00000107
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000107
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93574   0.00000   0.00002  -0.00001   0.00001   2.93575
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07388   0.00000  -0.00001   0.00000   0.00000   2.07387
    R5        2.84031   0.00000   0.00001  -0.00001   0.00000   2.84031
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07599   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61985   0.00000   0.00002  -0.00001   0.00001   2.61985
    R9        2.64873  -0.00001  -0.00002   0.00000  -0.00001   2.64872
   R10        2.66957   0.00001  -0.00002   0.00001  -0.00001   2.66956
   R11        2.04000   0.00000   0.00000   0.00000   0.00000   2.04001
   R12        2.58344   0.00000   0.00002   0.00000   0.00002   2.58346
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55061   0.00000   0.00000  -0.00001  -0.00001   2.55060
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60726  -0.00001  -0.00007   0.00008   0.00001   4.60728
   R17        2.93417   0.00000   0.00001  -0.00001   0.00000   2.93418
   R18        2.07170   0.00000   0.00000   0.00000   0.00000   2.07170
   R19        2.06985   0.00000   0.00000   0.00000   0.00000   2.06985
   R20        2.07333   0.00000   0.00000   0.00000   0.00001   2.07334
   R21        2.84219   0.00000  -0.00002   0.00001  -0.00001   2.84218
   R22        2.07080   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07592   0.00000   0.00000   0.00000   0.00000   2.07592
   R24        2.61815   0.00001   0.00001  -0.00002  -0.00001   2.61814
   R25        2.64843  -0.00001  -0.00004   0.00002  -0.00002   2.64841
   R26        2.67191   0.00001  -0.00001   0.00002   0.00002   2.67193
   R27        2.03868   0.00000  -0.00001   0.00000   0.00000   2.03868
   R28        2.58405   0.00000   0.00001   0.00000   0.00001   2.58406
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54988  -0.00001   0.00000  -0.00001  -0.00001   2.54987
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60809   0.00000  -0.00035   0.00013  -0.00022   4.60787
   R33        2.91645   0.00000   0.00001  -0.00001   0.00000   2.91646
   R34        2.07319   0.00000   0.00000   0.00000   0.00001   2.07320
   R35        2.07320   0.00000  -0.00001   0.00000  -0.00001   2.07320
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84527   0.00000   0.00001  -0.00002  -0.00001   2.84526
   R38        2.07805   0.00000   0.00000   0.00000  -0.00001   2.07804
   R39        2.07811   0.00000   0.00001   0.00000   0.00001   2.07812
   R40        2.61894   0.00000   0.00000   0.00002   0.00002   2.61896
   R41        2.65044   0.00000   0.00002  -0.00003   0.00000   2.65043
   R42        2.67376   0.00000  -0.00002  -0.00003  -0.00004   2.67372
   R43        2.03909   0.00000  -0.00001   0.00000  -0.00001   2.03908
   R44        2.58370   0.00001  -0.00002   0.00002   0.00000   2.58370
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54937   0.00000   0.00001   0.00001   0.00002   2.54939
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59945   0.00000   0.00027  -0.00006   0.00021   4.59966
   R49        1.85048   0.00000  -0.00001   0.00001   0.00000   1.85048
   R50        1.84963   0.00001  -0.00002   0.00003   0.00001   1.84963
   R51        4.51788   0.00001   0.00005  -0.00007  -0.00002   4.51786
    A1        1.91702   0.00000   0.00000   0.00000  -0.00001   1.91701
    A2        1.94061   0.00000  -0.00001   0.00000  -0.00001   1.94060
    A3        1.95259   0.00000  -0.00002   0.00001  -0.00002   1.95258
    A4        1.88603   0.00000   0.00001   0.00000   0.00000   1.88603
    A5        1.87693   0.00000   0.00003   0.00000   0.00003   1.87696
    A6        1.88829   0.00000   0.00001   0.00000   0.00001   1.88830
    A7        1.96795   0.00000   0.00000  -0.00002  -0.00002   1.96793
    A8        1.91048   0.00000  -0.00002   0.00001  -0.00001   1.91047
    A9        1.91255   0.00000  -0.00001   0.00000   0.00000   1.91255
   A10        1.89253   0.00000   0.00000   0.00001   0.00001   1.89254
   A11        1.92013   0.00000   0.00001   0.00000   0.00001   1.92014
   A12        1.85676   0.00000   0.00001   0.00000   0.00001   1.85677
   A13        2.30556  -0.00001  -0.00007   0.00001  -0.00006   2.30550
   A14        2.15121   0.00001   0.00006  -0.00001   0.00006   2.15127
   A15        1.82522   0.00000   0.00000  -0.00001  -0.00001   1.82521
   A16        1.92331   0.00000   0.00000   0.00000   0.00000   1.92332
   A17        2.22268   0.00000  -0.00001  -0.00001  -0.00002   2.22267
   A18        2.13697   0.00000   0.00001   0.00001   0.00001   2.13698
   A19        1.90794   0.00000   0.00000   0.00001   0.00001   1.90795
   A20        2.18345   0.00000   0.00000   0.00000   0.00000   2.18345
   A21        2.19174   0.00000   0.00000  -0.00001  -0.00001   2.19173
   A22        1.92191   0.00000   0.00000   0.00000  -0.00001   1.92190
   A23        2.15882   0.00000   0.00001   0.00001   0.00001   2.15883
   A24        2.20245   0.00000   0.00000   0.00000   0.00000   2.20245
   A25        1.84636   0.00000   0.00001   0.00000   0.00001   1.84637
   A26        2.17936   0.00000  -0.00004  -0.00005  -0.00009   2.17927
   A27        2.24564   0.00001   0.00013   0.00005   0.00019   2.24583
   A28        1.93979   0.00000   0.00000   0.00000   0.00001   1.93979
   A29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   A30        1.95066   0.00000   0.00000   0.00001   0.00002   1.95068
   A31        1.88708   0.00000   0.00001   0.00000   0.00001   1.88709
   A32        1.88772   0.00000   0.00001  -0.00001   0.00000   1.88772
   A33        1.87893   0.00000  -0.00003   0.00000  -0.00003   1.87889
   A34        1.97576   0.00001  -0.00001   0.00004   0.00002   1.97578
   A35        1.90728   0.00000   0.00000   0.00000   0.00000   1.90727
   A36        1.91253   0.00000   0.00000   0.00000   0.00000   1.91252
   A37        1.89121   0.00000  -0.00008   0.00000  -0.00007   1.89114
   A38        1.91753   0.00000   0.00008  -0.00004   0.00005   1.91758
   A39        1.85553   0.00000   0.00002  -0.00001   0.00001   1.85554
   A40        2.29961  -0.00001  -0.00018   0.00007  -0.00011   2.29950
   A41        2.15803   0.00001   0.00016  -0.00004   0.00011   2.15815
   A42        1.82498   0.00000   0.00003  -0.00003   0.00000   1.82498
   A43        1.92403   0.00000  -0.00002   0.00001   0.00000   1.92403
   A44        2.22354   0.00000   0.00000  -0.00002  -0.00002   2.22352
   A45        2.13553   0.00001   0.00001   0.00001   0.00002   2.13555
   A46        1.90832   0.00000  -0.00002   0.00003   0.00001   1.90833
   A47        2.18432   0.00000   0.00005  -0.00002   0.00003   2.18435
   A48        2.19051  -0.00001  -0.00003  -0.00001  -0.00004   2.19047
   A49        1.92209   0.00000   0.00001  -0.00002  -0.00001   1.92208
   A50        2.15530   0.00000  -0.00001   0.00001   0.00000   2.15530
   A51        2.20580   0.00000   0.00000   0.00000   0.00000   2.20580
   A52        1.84536   0.00000   0.00000   0.00000   0.00000   1.84536
   A53        2.08502  -0.00001  -0.00019  -0.00007  -0.00026   2.08476
   A54        2.35145   0.00001   0.00019   0.00007   0.00027   2.35171
   A55        1.94546   0.00000   0.00000   0.00001   0.00001   1.94546
   A56        1.94526   0.00000  -0.00002   0.00001  -0.00001   1.94525
   A57        1.91747   0.00000   0.00000  -0.00001  -0.00001   1.91746
   A58        1.89835   0.00000   0.00000   0.00000   0.00000   1.89835
   A59        1.87640   0.00000  -0.00002   0.00000  -0.00002   1.87638
   A60        1.87837   0.00000   0.00004   0.00000   0.00004   1.87841
   A61        1.97164   0.00000   0.00003  -0.00002   0.00001   1.97165
   A62        1.90896   0.00000   0.00002   0.00001   0.00002   1.90898
   A63        1.90813   0.00000  -0.00006   0.00003  -0.00003   1.90811
   A64        1.90765   0.00000   0.00004  -0.00002   0.00002   1.90767
   A65        1.90736   0.00000  -0.00002   0.00000  -0.00002   1.90733
   A66        1.85656   0.00000  -0.00001   0.00001   0.00000   1.85656
   A67        2.30710   0.00000   0.00004  -0.00003   0.00001   2.30711
   A68        2.15128   0.00000  -0.00002  -0.00001  -0.00003   2.15125
   A69        1.82480   0.00000  -0.00002   0.00003   0.00002   1.82482
   A70        1.92310   0.00000   0.00000  -0.00001  -0.00001   1.92309
   A71        2.22239   0.00000   0.00005  -0.00001   0.00005   2.22243
   A72        2.13763   0.00000  -0.00005   0.00001  -0.00004   2.13759
   A73        1.90865   0.00000   0.00002  -0.00005  -0.00002   1.90863
   A74        2.18436   0.00000  -0.00005   0.00004  -0.00001   2.18435
   A75        2.19018   0.00000   0.00003   0.00000   0.00003   2.19021
   A76        1.92199   0.00000  -0.00003   0.00004   0.00001   1.92200
   A77        2.15562   0.00000   0.00004  -0.00005  -0.00001   2.15561
   A78        2.20558   0.00000  -0.00001   0.00001   0.00000   2.20558
   A79        1.84624   0.00000   0.00002  -0.00002   0.00000   1.84625
   A80        2.07243   0.00001   0.00047   0.00005   0.00051   2.07295
   A81        2.36442  -0.00001  -0.00048  -0.00003  -0.00051   2.36390
   A82        1.89705  -0.00001   0.00008  -0.00004   0.00004   1.89710
   A83        2.16144  -0.00002  -0.00051  -0.00020  -0.00071   2.16073
   A84        2.22266   0.00002   0.00040   0.00026   0.00066   2.22332
   A85        1.81749   0.00001   0.00003  -0.00013  -0.00010   1.81739
   A86        1.86386  -0.00001  -0.00034  -0.00003  -0.00038   1.86349
   A87        1.84176   0.00001  -0.00120  -0.00023  -0.00143   1.84033
   A88        1.96799  -0.00001  -0.00054   0.00001  -0.00053   1.96745
   A89        1.96163   0.00002   0.00225   0.00062   0.00287   1.96450
   A90        1.99413  -0.00001  -0.00038  -0.00028  -0.00067   1.99346
    D1        3.12622   0.00000  -0.00002   0.00005   0.00002   3.12624
    D2        1.01802   0.00000  -0.00001   0.00004   0.00003   1.01805
    D3       -1.01199   0.00000  -0.00001   0.00004   0.00003  -1.01196
    D4        1.03950   0.00000  -0.00002   0.00005   0.00003   1.03954
    D5       -1.06869   0.00000  -0.00001   0.00004   0.00004  -1.06866
    D6       -3.09871   0.00000  -0.00001   0.00004   0.00003  -3.09867
    D7       -1.07398   0.00000  -0.00001   0.00005   0.00004  -1.07394
    D8        3.10101   0.00000   0.00000   0.00004   0.00005   3.10105
    D9        1.07099   0.00000   0.00001   0.00004   0.00004   1.07104
   D10       -1.81902   0.00000   0.00117   0.00004   0.00121  -1.81781
   D11        1.26142   0.00000   0.00108  -0.00001   0.00107   1.26250
   D12        0.29940   0.00000   0.00115   0.00005   0.00120   0.30059
   D13       -2.90334   0.00000   0.00105   0.00000   0.00106  -2.90229
   D14        2.32342   0.00000   0.00117   0.00005   0.00122   2.32464
   D15       -0.87932   0.00000   0.00108   0.00000   0.00108  -0.87824
   D16        3.08205   0.00000  -0.00009  -0.00003  -0.00013   3.08192
   D17       -0.08182   0.00000  -0.00009   0.00000  -0.00008  -0.08190
   D18       -0.00672   0.00000  -0.00001   0.00001  -0.00001  -0.00673
   D19        3.11260   0.00000  -0.00001   0.00004   0.00004   3.11264
   D20       -3.09197   0.00000   0.00008   0.00003   0.00011  -3.09186
   D21        0.05999   0.00000   0.00003   0.00005   0.00007   0.06007
   D22        0.00276   0.00000   0.00000   0.00000   0.00000   0.00276
   D23       -3.12846   0.00000  -0.00005   0.00001  -0.00004  -3.12850
   D24        0.00822   0.00000   0.00002  -0.00001   0.00001   0.00823
   D25       -2.98070  -0.00001  -0.00062  -0.00006  -0.00068  -2.98138
   D26       -3.11239   0.00000   0.00001  -0.00004  -0.00003  -3.11242
   D27        0.18187  -0.00001  -0.00063  -0.00009  -0.00071   0.18115
   D28        0.00236   0.00000   0.00001   0.00000   0.00000   0.00236
   D29       -3.13579   0.00000  -0.00007  -0.00003  -0.00010  -3.13589
   D30        3.13352   0.00000   0.00006  -0.00002   0.00004   3.13356
   D31       -0.00462   0.00000  -0.00002  -0.00004  -0.00006  -0.00468
   D32       -0.00636   0.00000  -0.00001   0.00001  -0.00001  -0.00636
   D33        2.97475   0.00001   0.00063   0.00004   0.00068   2.97543
   D34        3.13168   0.00000   0.00007   0.00003   0.00010   3.13178
   D35       -0.17040   0.00001   0.00071   0.00007   0.00078  -0.16962
   D36        0.77998   0.00002   0.00082  -0.00004   0.00078   0.78076
   D37        2.86592   0.00000   0.00006  -0.00011  -0.00005   2.86587
   D38       -1.28884  -0.00002  -0.00120  -0.00058  -0.00178  -1.29062
   D39       -2.17308   0.00001   0.00005  -0.00009  -0.00004  -2.17312
   D40       -0.08714   0.00000  -0.00071  -0.00016  -0.00087  -0.08801
   D41        2.04129  -0.00002  -0.00197  -0.00063  -0.00260   2.03869
   D42       -1.04123   0.00000   0.00014  -0.00001   0.00013  -1.04110
   D43        1.06821   0.00000   0.00003   0.00001   0.00005   1.06825
   D44        3.09490   0.00000   0.00005   0.00001   0.00006   3.09496
   D45       -3.12903   0.00000   0.00013  -0.00001   0.00012  -3.12891
   D46       -1.01959   0.00000   0.00002   0.00001   0.00004  -1.01956
   D47        1.00710   0.00000   0.00004   0.00001   0.00004   1.00715
   D48        1.06961   0.00000   0.00017  -0.00002   0.00015   1.06976
   D49       -3.10414   0.00000   0.00006   0.00001   0.00007  -3.10407
   D50       -1.07744   0.00000   0.00007   0.00000   0.00008  -1.07737
   D51        1.70009   0.00001   0.00097   0.00048   0.00145   1.70154
   D52       -1.39963   0.00000   0.00103   0.00037   0.00139  -1.39824
   D53       -0.41842   0.00000   0.00103   0.00046   0.00149  -0.41693
   D54        2.76505   0.00000   0.00109   0.00034   0.00143   2.76649
   D55       -2.43881   0.00000   0.00101   0.00048   0.00150  -2.43732
   D56        0.74466   0.00000   0.00107   0.00037   0.00144   0.74610
   D57       -3.10585   0.00000   0.00007  -0.00008  -0.00001  -3.10587
   D58        0.02173   0.00000  -0.00001  -0.00010  -0.00011   0.02162
   D59       -0.00028   0.00000   0.00003   0.00002   0.00004  -0.00024
   D60        3.12731   0.00000  -0.00006   0.00000  -0.00005   3.12725
   D61        3.11041   0.00000  -0.00007   0.00010   0.00003   3.11044
   D62       -0.03998   0.00000   0.00013  -0.00005   0.00008  -0.03990
   D63        0.00109   0.00000  -0.00002   0.00001  -0.00001   0.00108
   D64        3.13388   0.00000   0.00018  -0.00014   0.00004   3.13392
   D65       -0.00063   0.00000  -0.00002  -0.00003  -0.00005  -0.00068
   D66        3.09299   0.00000  -0.00012   0.00010  -0.00002   3.09297
   D67       -3.12905   0.00000   0.00006  -0.00002   0.00004  -3.12901
   D68       -0.03543   0.00000  -0.00004   0.00012   0.00007  -0.03536
   D69       -0.00156   0.00000   0.00001  -0.00003  -0.00002  -0.00158
   D70        3.14075   0.00000  -0.00004   0.00001  -0.00004   3.14072
   D71       -3.13431   0.00000  -0.00019   0.00012  -0.00007  -3.13439
   D72        0.00800   0.00000  -0.00025   0.00016  -0.00009   0.00791
   D73        0.00133   0.00000   0.00000   0.00004   0.00004   0.00137
   D74       -3.08146   0.00000   0.00015  -0.00012   0.00002  -3.08144
   D75       -3.14101   0.00000   0.00006   0.00000   0.00006  -3.14095
   D76        0.05938   0.00000   0.00021  -0.00016   0.00004   0.05943
   D77       -0.09011  -0.00001  -0.00048   0.00013  -0.00035  -0.09046
   D78       -2.10395   0.00000   0.00017   0.00024   0.00041  -2.10354
   D79        1.89470   0.00001  -0.00084   0.00007  -0.00077   1.89393
   D80        2.98647  -0.00001  -0.00063   0.00031  -0.00032   2.98615
   D81        0.97262   0.00000   0.00002   0.00042   0.00044   0.97306
   D82       -1.31191   0.00001  -0.00099   0.00025  -0.00074  -1.31265
   D83       -1.06376   0.00000  -0.00010   0.00006  -0.00004  -1.06380
   D84        3.09055   0.00000  -0.00018   0.00009  -0.00009   3.09046
   D85        1.06415   0.00000  -0.00014   0.00006  -0.00009   1.06406
   D86        1.06092   0.00000  -0.00011   0.00006  -0.00005   1.06088
   D87       -1.06796   0.00000  -0.00019   0.00010  -0.00009  -1.06805
   D88       -3.09435   0.00000  -0.00016   0.00006  -0.00009  -3.09445
   D89        3.14134   0.00000  -0.00007   0.00006  -0.00001   3.14133
   D90        1.01246   0.00000  -0.00015   0.00010  -0.00006   1.01240
   D91       -1.01394   0.00000  -0.00012   0.00006  -0.00006  -1.01399
   D92        0.05955   0.00000   0.00139   0.00022   0.00161   0.06115
   D93       -3.08506   0.00000   0.00115   0.00026   0.00141  -3.08365
   D94        2.18916   0.00000   0.00146   0.00020   0.00166   2.19081
   D95       -0.95545   0.00000   0.00122   0.00024   0.00146  -0.95399
   D96       -2.06880   0.00000   0.00145   0.00020   0.00165  -2.06715
   D97        1.06978   0.00000   0.00121   0.00024   0.00146   1.07124
   D98        3.13944   0.00000  -0.00013  -0.00005  -0.00018   3.13926
   D99        0.01050   0.00000  -0.00031   0.00003  -0.00028   0.01022
   D100       0.00045   0.00000   0.00007  -0.00008  -0.00001   0.00044
   D101      -3.12849   0.00000  -0.00010  -0.00001  -0.00011  -3.12860
   D102      -3.13971   0.00000   0.00015   0.00000   0.00016  -3.13956
   D103       0.00034   0.00000   0.00018   0.00001   0.00019   0.00053
   D104      -0.00043   0.00000  -0.00003   0.00004   0.00001  -0.00042
   D105       3.13962   0.00000   0.00000   0.00005   0.00004   3.13967
   D106      -0.00032   0.00000  -0.00009   0.00010   0.00001  -0.00031
   D107       3.12899   0.00000   0.00032  -0.00003   0.00030   3.12929
   D108       3.12935   0.00000   0.00008   0.00003   0.00010   3.12945
   D109      -0.02453   0.00000   0.00049  -0.00010   0.00039  -0.02414
   D110       0.00025   0.00000  -0.00003   0.00002   0.00000   0.00025
   D111      -3.14001   0.00000   0.00001   0.00003   0.00004  -3.13997
   D112      -3.13980   0.00000  -0.00005   0.00002  -0.00004  -3.13983
   D113       0.00313   0.00000  -0.00001   0.00002   0.00001   0.00314
   D114       0.00004   0.00000   0.00007  -0.00007  -0.00001   0.00003
   D115      -3.12619   0.00000  -0.00046   0.00008  -0.00038  -3.12657
   D116       3.14025   0.00000   0.00003  -0.00008  -0.00005   3.14020
   D117       0.01402   0.00000  -0.00050   0.00008  -0.00042   0.01360
   D118      -1.08415   0.00000   0.00060  -0.00017   0.00043  -1.08372
   D119       0.90165   0.00000   0.00016  -0.00034  -0.00019   0.90146
   D120      -3.11345   0.00001   0.00252   0.00029   0.00281  -3.11065
   D121       2.04059   0.00000   0.00118  -0.00035   0.00083   2.04142
   D122      -2.25680   0.00000   0.00073  -0.00052   0.00022  -2.25659
   D123       0.01128   0.00001   0.00310   0.00012   0.00321   0.01449
   D124      -0.42533   0.00001   0.00144   0.00043   0.00186  -0.42347
   D125      -2.39521  -0.00001   0.00100   0.00042   0.00142  -2.39379
   D126       1.61675  -0.00001   0.00003   0.00009   0.00012   1.61686
   D127       2.63986   0.00001   0.00086   0.00087   0.00173   2.64159
   D128       0.66998  -0.00001   0.00042   0.00086   0.00128   0.67127
   D129      -1.60124   0.00000  -0.00055   0.00053  -0.00002  -1.60127
         Item               Value     Threshold  Converged?
 Maximum Force            0.000024     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.018662     0.001800     NO 
 RMS     Displacement     0.002235     0.001200     NO 
 Predicted change in Energy=-9.680043D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341527   -3.176452    1.615549
      3          6           0       -2.088104   -2.776347    0.888955
      4          6           0       -1.842056   -1.816247   -0.080415
      5          7           0       -0.831124   -3.334093    1.160104
      6          6           0        0.112426   -2.721946    0.382949
      7          7           0       -0.464494   -1.778717   -0.391145
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.698897    3.820312    1.346417
     10          6           0       -1.711863    3.290116    0.343057
     11          6           0       -1.362844    1.997637   -0.013561
     12          7           0       -0.878244    4.107037   -0.432740
     13          6           0       -0.074633    3.322772   -1.213116
     14          7           0       -0.337727    2.018773   -0.987146
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873451   -0.030914    1.069112
     17          6           0        4.865083   -0.169661   -0.040357
     18          6           0        3.488786   -0.010044   -0.072504
     19          7           0        5.210394   -0.517163   -1.354566
     20          6           0        4.080863   -0.559448   -2.123787
     21          7           0        2.999287   -0.254609   -1.377278
     22          1           0       -4.321133   -2.952759    3.554057
     23          1           0       -3.328996   -1.553463    3.102960
     24          1           0       -2.559473   -3.047791    3.679548
     25          1           0       -4.202523   -2.787168    1.061243
     26          1           0       -3.442568   -4.270361    1.616713
     27          1           0       -2.563976   -1.181461   -0.571591
     28          1           0       -0.655327   -4.081548    1.822957
     29          1           0        1.160813   -2.976912    0.401949
     30          1           0       -1.552764    3.345655    3.163482
     31          1           0       -2.812668    4.574034    3.392198
     32          1           0       -1.300400    5.004183    2.579577
     33          1           0       -3.461408    3.052512    1.519273
     34          1           0       -3.225252    4.689493    0.928997
     35          1           0       -1.772064    1.077804    0.374129
     36          1           0       -0.879238    5.121458   -0.420828
     37          1           0        0.656383    3.718350   -1.901150
     38          1           0        4.674223    1.227181    2.412151
     39          1           0        4.542792   -0.519957    2.746676
     40          1           0        6.002306    0.369372    3.202391
     41          1           0        6.459887   -0.958016    1.145332
     42          1           0        6.586299    0.766729    0.814283
     43          1           0        2.843180    0.270054    0.745453
     44          1           0        6.152563   -0.705717   -1.680651
     45          1           0        4.084481   -0.805785   -3.174341
     46          8           0       -0.049851   -0.595341   -4.023181
     47          1           0       -0.324616   -1.486815   -4.320959
     48          1           0       -0.149440    0.029439   -4.770006
     49         20           0        0.604988   -0.085150   -1.781181
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553531   0.000000
     3  C    2.545351   1.503028   0.000000
     4  C    3.610009   2.640997   1.386366   0.000000
     5  N    3.264792   2.556248   1.401642   2.205613   0.000000
     6  C    4.414017   3.695358   2.258613   2.203405   1.367107
     7  N    4.615249   3.775950   2.295654   1.412671   2.227102
     8  C    6.995964   7.575777   7.216033   6.638723   7.793513
     9  C    6.730587   7.031366   6.640651   5.877143   7.396540
    10  C    6.747381   6.789076   6.102584   5.125546   6.732267
    11  C    5.934063   5.774113   4.912377   3.844453   5.485213
    12  N    8.013848   7.956913   7.112778   6.011519   7.609849
    13  C    8.062235   7.804733   6.758107   5.551244   7.107623
    14  N    6.896994   6.541192   5.438450   4.218120   5.788549
    15  C    9.117364   9.275149   8.076793   7.790215   7.168026
    16  C    9.827548   9.752376   8.423551   8.002367   7.474664
    17  C    9.159913   8.895576   7.483665   6.906415   6.625822
    18  C    8.006831   7.715494   6.299090   5.628526   5.588403
    19  N    9.901336   9.435505   7.962749   7.283415   7.124508
    20  C    9.334120   8.713394   7.214389   6.390296   6.527651
    21  N    8.142971   7.596058   6.113634   5.249683   5.531147
    22  H    1.095149   2.183456   3.481424   4.543883   4.249305
    23  H    1.096354   2.201509   2.817281   3.523339   3.631074
    24  H    1.097447   2.210940   2.843111   4.021034   3.068673
    25  H    2.178905   1.095496   2.121454   2.796046   3.416903
    26  H    2.182715   1.098567   2.143895   3.385936   2.811534
    27  H    4.015915   3.060744   2.214341   1.079525   3.261191
    28  H    3.327353   2.842163   2.151455   3.187905   1.014380
    29  H    5.283464   4.667302   3.291331   3.255309   2.161063
    30  H    6.267920   6.937842   6.552783   6.103424   7.010943
    31  H    7.251608   7.969079   7.798674   7.337358   8.452647
    32  H    7.946433   8.486362   8.000958   7.340791   8.471244
    33  H    5.909802   6.230861   6.021533   5.374580   6.916366
    34  H    7.646853   7.896706   7.552051   6.727317   8.376347
    35  H    4.876531   4.701386   3.901206   2.930365   4.579079
    36  H    8.880735   8.891850   8.096431   7.012463   8.602209
    37  H    9.034842   8.711415   7.582742   6.339482   7.830767
    38  H    8.966403   9.180349   8.004837   7.611651   7.258216
    39  H    8.214286   8.396362   7.246461   7.102048   6.270211
    40  H    9.860405  10.119197   8.983444   8.779963   8.036315
    41  H   10.172968  10.060332   8.743009   8.435714   7.668430
    42  H   10.778985  10.712256   9.370391   8.860554   8.482600
    43  H    7.261306   7.133447   5.798164   5.194819   5.163557
    44  H   10.832679  10.349261   8.876878   8.228485   7.984369
    45  H    9.911616   9.149246   7.648156   6.761453   7.024452
    46  O    8.107273   7.020865   5.748073   4.499780   5.914186
    47  H    8.088409   6.870135   5.649424   4.515901   5.806121
    48  H    8.898891   7.825757   6.607170   5.316368   6.851587
    49  Ca   6.787710   6.055485   4.650259   3.446349   4.611855
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349717   0.000000
     8  C    7.619749   6.921433   0.000000
     9  C    7.185606   6.273819   1.552699   0.000000
    10  C    6.282874   5.271438   2.552090   1.504019   0.000000
    11  C    4.960655   3.900058   3.566681   2.637559   1.385458
    12  N    6.948509   5.900426   3.345444   2.561716   1.401478
    13  C    6.254680   5.181971   4.470810   3.699394   2.259040
    14  N    4.955220   3.846065   4.616552   3.777060   2.296520
    15  C    6.275053   6.679402   8.270198   8.748475   7.847508
    16  C    6.395458   6.734739   9.129697   9.401808   8.312243
    17  C    5.411201   5.578217   8.628071   8.663534   7.441323
    18  C    4.354498   4.342598   7.491299   7.414337   6.173370
    19  N    5.819735   5.892712   9.561955   9.416256   8.080529
    20  C    5.168039   5.014872   9.140353   8.785770   7.379712
    21  N    4.185704   3.910645   7.874194   7.516169   6.141625
    22  H    5.455790   5.640626   7.562228   7.306149   7.489479
    23  H    4.539515   4.523812   5.916707   5.688578   5.804519
    24  H    4.255912   4.750792   7.339939   7.254914   7.212468
    25  H    4.368423   4.135125   7.501783   6.782404   6.607009
    26  H    4.069121   4.371351   8.661138   8.129274   7.859921
    27  H    3.232238   2.190228   6.326674   5.358609   4.643026
    28  H    2.124049   3.200265   8.451511   8.175736   7.592615
    29  H    1.079112   2.169398   8.197360   7.873476   6.894300
    30  H    6.878953   6.330789   1.096297   2.200147   2.825454
    31  H    8.416833   7.757903   1.095317   2.183178   3.486757
    32  H    8.155631   7.451957   1.097163   2.208627   2.847692
    33  H    6.885338   5.997664   2.176058   1.095819   2.121521
    34  H    8.146636   7.155579   2.181934   1.098528   2.142878
    35  H    4.241401   3.233435   3.910057   3.053803   2.213349
    36  H    7.946599   6.912692   3.455214   2.850841   2.151882
    37  H    6.854955   5.809839   5.359055   4.670652   3.290659
    38  H    6.365788   6.580297   7.357461   7.888157   7.022744
    39  H    5.483074   6.041797   8.109976   8.558079   7.708096
    40  H    7.224693   7.703719   8.931129   9.542775   8.730116
    41  H    6.631964   7.140124  10.072785  10.332288   9.244878
    42  H    7.366677   7.592499   9.482613   9.788892   8.686140
    43  H    4.067000   4.053396   6.575523   6.609093   5.480065
    44  H    6.693794   6.826390  10.514787  10.392133   9.050485
    45  H    5.665969   5.420881   9.861055   9.372952   7.921243
    46  O    4.895178   3.842395   8.501213   7.439624   6.076438
    47  H    4.882961   3.943122   9.203362   8.119234   6.818840
    48  H    5.847362   4.747959   8.767639   7.634204   6.262316
    49  Ca   3.446559   2.438065   6.749019   5.995845   4.612224
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204568   0.000000
    13  C    2.203271   1.367425   0.000000
    14  N    1.413924   2.227190   1.349331   0.000000
    15  C    7.236700   7.755314   7.118712   6.760216   0.000000
    16  C    7.592836   8.059999   7.199686   6.856248   1.543322
    17  C    6.594314   7.171466   6.162244   5.723188   2.542097
    18  C    5.250959   6.012577   5.010651   4.426609   3.064919
    19  N    7.164494   7.700942   6.534265   6.111269   3.872921
    20  C    6.373828   7.016300   5.759262   5.240526   4.775303
    21  N    5.095147   5.911967   4.719490   4.056615   4.447835
    22  H    6.781282   8.808448   8.952150   7.823438  10.141868
    23  H    5.117495   7.109755   7.279907   6.199800   8.775135
    24  H    6.366107   8.421937   8.408131   7.237697   8.558109
    25  H    5.666863   7.798262   7.716446   6.498431  10.010041
    26  H    6.802267   8.997601   8.775340   7.481532   9.824760
    27  H    3.443948   5.552404   5.186183   3.920506   8.477588
    28  H    6.389825   8.496517   8.023646   6.723947   7.347858
    29  H    5.593534   7.418679   6.619726   5.397413   5.591973
    30  H    3.456417   3.737311   4.619525   4.523786   7.475969
    31  H    4.509879   4.311639   5.501946   5.642105   9.164439
    32  H    3.970842   3.171300   4.325988   4.749835   8.058784
    33  H    2.804695   3.405160   4.359959   4.136199   9.165667
    34  H    3.406328   2.775253   4.047589   4.375175   9.651429
    35  H    1.078821   3.259786   3.231176   2.189935   7.339420
    36  H    3.187162   1.014491   2.123766   3.200094   8.299593
    37  H    3.255937   2.159256   1.079007   2.170765   7.177617
    38  H    6.551630   6.871453   6.331327   6.107494   1.097089
    39  H    6.988112   7.804190   7.194938   6.648762   1.097088
    40  H    8.199940   8.632860   8.071460   7.776166   1.094530
    41  H    8.442395   9.055012   8.160109   7.721158   2.171910
    42  H    8.086367   8.272371   7.416989   7.263256   2.171297
    43  H    4.609911   5.473534   4.654967   4.022199   2.921779
    44  H    8.158962   8.611163   7.431372   7.073023   4.332532
    45  H    6.893697   7.502056   6.179775   5.684881   5.826874
    46  O    4.952226   5.974099   4.821689   4.016711   8.385721
    47  H    5.636755   6.834906   5.731780   4.837730   8.921051
    48  H    5.288660   5.997486   4.848000   4.278192   8.993498
    49  Ca   3.366726   4.646795   3.521152   2.438379   6.266753
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505648   0.000000
    18  C    2.643927   1.385895   0.000000
    19  N    2.559355   1.402549   2.205626   0.000000
    20  C    3.699638   2.260004   2.204578   1.367234   0.000000
    21  N    3.780963   2.296905   1.414870   2.226757   1.349078
    22  H   10.892276  10.249489   9.099800  10.994395  10.419184
    23  H    9.546713   8.884722   7.677751   9.688377   9.122114
    24  H    9.328994   8.788934   7.738685   9.597772   9.163221
    25  H   10.446160   9.501913   8.255546   9.979582   9.149953
    26  H   10.249926   9.411625   8.309478   9.888819   9.185001
    27  H    8.672130   7.516440   6.185243   7.841886   6.852014
    28  H    7.720160   7.017815   6.110940   7.563609   7.100245
    29  H    5.597586   4.668824   3.800904   5.053199   4.555236
    30  H    8.422367   7.988166   6.866553   9.004134   8.656951
    31  H   10.102026   9.655721   8.527969  10.621751  10.212713
    32  H    8.893697   8.464390   7.423767   9.399638   9.057242
    33  H    9.841228   9.063405   7.760039   9.808246   9.121623
    34  H   10.251257   9.487073   8.256329  10.172711   9.500010
    35  H    7.756685   6.766069   5.390681   7.367973   6.570916
    36  H    8.623553   7.819074   6.747835   8.351618   7.731453
    37  H    7.077940   6.024312   5.026667   6.243183   5.484176
    38  H    2.196521   2.828850   3.018194   4.185496   4.911095
    39  H    2.196369   2.827389   3.052657   4.155224   4.892479
    40  H    2.174330   3.478397   4.145681   4.709451   5.737841
    41  H    1.099652   2.137933   3.348016   2.829324   4.062727
    42  H    1.099693   2.137713   3.314265   2.871480   4.082671
    43  H    3.062332   2.213355   1.079035   3.260904   3.233028
    44  H    2.845076   2.153027   3.188386   1.014675   2.123606
    45  H    4.669875   3.291785   3.257214   2.159296   1.079054
    46  O    7.831700   6.340400   5.335951   5.898966   4.546624
    47  H    8.341975   6.855030   5.896801   6.354215   5.009573
    48  H    8.388931   6.895989   5.941782   6.379014   5.024413
    49  Ca   5.990310   4.602828   3.352836   4.645256   3.524776
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229660   0.000000
    23  H    7.861725   1.773656   0.000000
    24  H    8.017055   1.768679   1.776974   0.000000
    25  H    8.014131   2.501122   2.540411   3.102106   0.000000
    26  H    8.160131   2.502250   3.098930   2.555352   1.756685
    27  H    5.697199   4.821418   3.771732   4.642779   2.815897
    28  H    6.184106   4.208207   3.895912   2.853306   3.852042
    29  H    3.735849   6.323615   5.429553   4.958650   5.407036
    30  H    7.368960   6.891040   5.211527   6.492761   7.003724
    31  H    8.935464   7.678169   6.156011   7.631442   7.845531
    32  H    7.861228   8.566642   6.884174   8.223715   8.451793
    33  H    7.814579   6.398652   4.872433   6.534063   5.904312
    34  H    8.276952   8.154502   6.611457   8.238590   7.541419
    35  H    5.254383   5.731940   4.098063   5.344750   4.617063
    36  H    6.697749   9.635317   7.935550   9.293703   8.705580
    37  H    4.641987   9.951816   8.289534   9.341659   8.643292
    38  H    4.400101   9.984602   8.500630   8.497531   9.835475
    39  H    4.411328   9.227110   7.947334   7.596207   9.190292
    40  H    5.511882  10.850513   9.527874   9.230858  10.894347
    41  H    4.339827  11.225478  10.000455   9.598868  10.818496
    42  H    4.325821  11.845380  10.437165  10.315302  11.361772
    43  H    2.192174   8.342791   6.854109   6.986105   7.686889
    44  H    3.199795  11.922654  10.653711  10.493647  10.912297
    45  H    2.170455  10.978852   9.742852   9.805331   9.515276
    46  O    4.051437   9.011982   7.902700   8.464323   6.920994
    47  H    4.607811   8.951928   8.009077   8.452180   6.759969
    48  H    4.637431   9.776838   8.637056   9.309811   7.639648
    49  Ca   2.434034   7.807344   6.441040   6.972132   6.204227
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886116   0.000000
    28  H    2.801232   4.217500   0.000000
    29  H    4.933536   4.247996   2.556922   0.000000
    30  H    7.997972   5.955510   7.600378   7.413799   0.000000
    31  H    9.042813   6.992797   9.057359   9.041401   1.774425
    32  H    9.567297   7.056110   9.139973   8.631194   1.776330
    33  H    7.323546   4.806623   7.672101   7.679016   2.536194
    34  H    8.988836   6.095667   9.183400   8.848113   3.097747
    35  H    5.739118   2.574061   5.474041   5.004324   3.601629
    36  H    9.946281   6.525938   9.475232   8.391803   4.056402
    37  H    9.643457   6.012203   8.742309   7.098256   5.538026
    38  H    9.835547   8.191202   7.545453   5.836040   6.620256
    39  H    8.894286   7.871126   6.368566   4.792928   7.229970
    40  H   10.641764   9.488372   8.126353   6.517680   8.120274
    41  H   10.452390   9.188463   7.800122   5.719157   9.316495
    42  H   11.251415   9.457464   8.772933   6.604602   8.855165
    43  H    7.802890   5.751420   5.686564   3.673029   5.884769
    44  H   10.753875   8.799682   8.367728   5.866270   9.962495
    45  H    9.571518   7.149645   7.626886   5.104065   9.443568
    46  O    7.538217   4.310201   6.833563   5.169077   8.332966
    47  H    7.261247   4.377869   6.677553   5.170372   8.993218
    48  H    8.373957   4.992289   7.786097   6.124053   8.712453
    49  Ca   6.741245   3.564735   5.527151   3.665690   6.393434
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769840   0.000000
    33  H    2.498749   3.098907   0.000000
    34  H    2.500183   2.555093   1.756104   0.000000
    35  H    4.734472   4.528015   2.839843   3.932420   0.000000
    36  H    4.310104   3.032089   3.835640   2.740877   4.216661
    37  H    6.386395   5.055619   5.394334   4.901014   4.248144
    38  H    8.259264   7.070353   8.385557   8.751517   6.762430
    39  H    8.970408   8.042818   8.850778   9.528107   6.932476
    40  H    9.768263   8.671729   9.979680  10.439329   8.303118
    41  H   11.028702   9.890750  10.707767  11.213522   8.514948
    42  H   10.463355   9.125366  10.328516  10.567297   8.375723
    43  H    7.584070   6.553262   6.934602   7.509394   4.700087
    44  H   11.575186  10.310149  10.807046  11.129329   8.378710
    45  H   10.937667   9.790825   9.687978  10.023356   7.102018
    46  O    9.452166   8.747283   7.460855   7.908015   5.010166
    47  H   10.120133   9.523792   8.034505   8.609443   5.542223
    48  H    9.714304   8.949255   7.724192   7.978431   5.494916
    49  Ca   7.755786   6.967641   6.105202   6.694252   3.412945
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553076   0.000000
    38  H    7.350652   6.399495   0.000000
    39  H    8.441388   7.393896   1.783724   0.000000
    40  H    9.114037   8.114227   1.767518   1.768831   0.000000
    41  H    9.657930   8.051715   3.093301   2.536031   2.490549
    42  H    8.730602   7.158879   2.534016   3.092834   2.490382
    43  H    6.225169   4.865936   2.654561   2.741841   4.003310
    44  H    9.218967   7.058965   4.761577   4.714562   5.002248
    45  H    8.206859   5.817273   5.974080   5.945602   6.761786
    46  O    6.807835   4.858982   8.188526   8.181015   9.474606
    47  H    7.693367   5.823365   8.814133   8.635852  10.003808
    48  H    6.736216   4.742125   8.734168   8.878028  10.075646
    49  Ca   5.582316   3.805738   5.988733   6.016381   7.360273
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760772   0.000000
    43  H    3.840395   3.776555   0.000000
    44  H    2.853818   2.929320   4.217834   0.000000
    45  H    4.932068   4.963971   4.250063   2.553054   0.000000
    46  O    8.319961   8.324348   5.644325   6.630955   4.225816
    47  H    8.728657   8.899995   6.228166   7.038124   4.606373
    48  H    8.924656   8.780550   6.279646   7.056898   4.601069
    49  Ca   6.603500   6.575577   3.394046   5.583082   3.816685
                   46         47         48         49
    46  O    0.000000
    47  H    0.979232   0.000000
    48  H    0.978782   1.591024   0.000000
    49  Ca   2.390748   3.046195   3.084699   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.263623   -3.191426   -1.962304
      2          6           0        3.850212   -3.605018   -0.523036
      3          6           0        2.496099   -3.081426   -0.134034
      4          6           0        2.104890   -2.038700    0.691610
      5          7           0        1.297519   -3.586418   -0.656519
      6          6           0        0.247985   -2.865346   -0.159011
      7          7           0        0.699170   -1.900427    0.669905
      8          6           0        3.373430    3.738272   -2.323361
      9          6           0        3.669692    3.417175   -0.833394
     10          6           0        2.443793    3.020456   -0.057599
     11          6           0        1.930154    1.780207    0.285115
     12          7           0        1.516071    3.939107    0.451865
     13          6           0        0.500891    3.262323    1.069298
     14          7           0        0.713875    1.932275    0.989899
     15          6           0       -4.031156    0.255916   -3.523972
     16          6           0       -4.993971    0.086161   -2.329814
     17          6           0       -4.278671   -0.025105   -1.009609
     18          6           0       -2.938342    0.058800   -0.667289
     19          7           0       -4.939445   -0.252621    0.206433
     20          6           0       -4.021766   -0.300305    1.218817
     21          7           0       -2.779066   -0.113909    0.727938
     22          1           0        5.260577   -3.583484   -2.189736
     23          1           0        4.295218   -2.100585   -2.067476
     24          1           0        3.572124   -3.588446   -2.716355
     25          1           0        4.587464   -3.224131    0.192153
     26          1           0        3.869634   -4.699853   -0.434670
     27          1           0        2.739271   -1.410332    1.298314
     28          1           0        1.224454   -4.370614   -1.295788
     29          1           0       -0.783883   -3.061634   -0.406403
     30          1           0        2.938152    2.872191   -2.835515
     31          1           0        4.302245    4.007017   -2.837947
     32          1           0        2.679337    4.581562   -2.427581
     33          1           0        4.394079    2.596857   -0.777179
     34          1           0        4.147987    4.284345   -0.357985
     35          1           0        2.349698    0.812218    0.059647
     36          1           0        1.592962    4.948079    0.379379
     37          1           0       -0.337560    3.749114    1.542892
     38          1           0       -3.431882    1.170024   -3.429734
     39          1           0       -3.353880   -0.601971   -3.618462
     40          1           0       -4.602469    0.331189   -4.454526
     41          1           0       -5.612781   -0.809585   -2.484567
     42          1           0       -5.686731    0.939572   -2.296692
     43          1           0       -2.104349    0.239708   -1.327625
     44          1           0       -5.942294   -0.362767    0.314728
     45          1           0       -4.283234   -0.466192    2.252487
     46          8           0       -0.448348   -0.425308    4.027169
     47          1           0       -0.314005   -1.305854    4.433969
     48          1           0       -0.477318    0.247371    4.737577
     49         20           0       -0.534704   -0.049464    1.667729
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810789      0.1332869      0.1079807
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8567629726 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47874.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000450    0.000035   -0.000102 Ang=  -0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944233     A.U. after    7 cycles
            NFock=  7  Conv=0.69D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12407 LenP2D=   47874.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000729    0.000002493   -0.000001158
      3        6           0.000007761   -0.000006393    0.000006444
      4        6          -0.000010846   -0.000000699   -0.000005985
      5        7          -0.000003806    0.000006859   -0.000001846
      6        6          -0.000004349   -0.000007964   -0.000002241
      7        7           0.000023063    0.000010288    0.000009230
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003546    0.000000684    0.000005764
     10        6           0.000003304    0.000004265   -0.000002456
     11        6          -0.000001106   -0.000012232   -0.000000555
     12        7          -0.000004240    0.000000289    0.000008440
     13        6           0.000003383   -0.000003344    0.000010256
     14        7           0.000004448    0.000020617   -0.000012914
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000001639    0.000002194    0.000005145
     17        6          -0.000006538    0.000004129    0.000000398
     18        6           0.000002635   -0.000007328    0.000001229
     19        7           0.000002613    0.000003932    0.000009604
     20        6          -0.000009229    0.000004512   -0.000010170
     21        7           0.000000436   -0.000006707   -0.000007270
     22        1           0.000000397    0.000000177    0.000000365
     23        1           0.000000541    0.000001237    0.000000864
     24        1           0.000000581    0.000000519    0.000000888
     25        1          -0.000000413    0.000001514   -0.000001508
     26        1          -0.000001837   -0.000000332   -0.000000805
     27        1          -0.000002336    0.000000111    0.000001678
     28        1           0.000002526   -0.000000535    0.000000089
     29        1           0.000000469   -0.000000354    0.000001201
     30        1           0.000001551   -0.000000315    0.000001232
     31        1           0.000000429   -0.000000771   -0.000000929
     32        1           0.000001042   -0.000000790    0.000000534
     33        1           0.000000083   -0.000001716   -0.000000065
     34        1          -0.000000379    0.000000159   -0.000002512
     35        1          -0.000001786    0.000001014    0.000004298
     36        1           0.000000517    0.000000886   -0.000003010
     37        1          -0.000002041    0.000001393   -0.000001133
     38        1          -0.000001166    0.000000065    0.000000430
     39        1          -0.000000618   -0.000000017    0.000001202
     40        1          -0.000001425   -0.000000457    0.000001531
     41        1          -0.000001966   -0.000001660    0.000001482
     42        1           0.000001060   -0.000002565   -0.000001706
     43        1           0.000001444    0.000001143    0.000001009
     44        1          -0.000001357    0.000000460   -0.000002728
     45        1           0.000001898   -0.000002656   -0.000000601
     46        8           0.000007099    0.000019107    0.000000643
     47        1           0.000003106   -0.000007963   -0.000002693
     48        1          -0.000000292   -0.000011758   -0.000010904
     49       20          -0.000019041   -0.000012549    0.000009843
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023063 RMS     0.000005426

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000019663 RMS     0.000003559
 Search for a local minimum.
 Step number  58 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58
 DE= -1.66D-07 DEPred=-9.68D-09 R= 1.72D+01
 Trust test= 1.72D+01 RLast= 9.65D-03 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00009   0.00070   0.00110   0.00224   0.00229
     Eigenvalues ---    0.00230   0.00234   0.00289   0.00350   0.00366
     Eigenvalues ---    0.00467   0.00871   0.01417   0.01458   0.01560
     Eigenvalues ---    0.01678   0.01785   0.01855   0.01865   0.01932
     Eigenvalues ---    0.01952   0.02019   0.02039   0.02232   0.02354
     Eigenvalues ---    0.02376   0.02549   0.03467   0.03778   0.03882
     Eigenvalues ---    0.03995   0.04063   0.04089   0.04141   0.04254
     Eigenvalues ---    0.04535   0.04794   0.05146   0.05321   0.05333
     Eigenvalues ---    0.05342   0.05349   0.05374   0.05407   0.05546
     Eigenvalues ---    0.05550   0.05570   0.06507   0.06607   0.08875
     Eigenvalues ---    0.09417   0.09450   0.09510   0.10719   0.11630
     Eigenvalues ---    0.12844   0.12896   0.12955   0.13186   0.15272
     Eigenvalues ---    0.15722   0.15980   0.15985   0.15996   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16004   0.16006
     Eigenvalues ---    0.16008   0.16011   0.16017   0.16021   0.16055
     Eigenvalues ---    0.16075   0.16122   0.16561   0.17036   0.19730
     Eigenvalues ---    0.20363   0.21839   0.22189   0.22782   0.23332
     Eigenvalues ---    0.23431   0.23660   0.24070   0.24491   0.25141
     Eigenvalues ---    0.25221   0.27398   0.27451   0.28064   0.31937
     Eigenvalues ---    0.32006   0.32475   0.33712   0.33720   0.33779
     Eigenvalues ---    0.33795   0.33874   0.33908   0.34021   0.34027
     Eigenvalues ---    0.34095   0.34101   0.34116   0.34211   0.34238
     Eigenvalues ---    0.34321   0.34552   0.35724   0.36139   0.36246
     Eigenvalues ---    0.36326   0.36359   0.36412   0.39233   0.39275
     Eigenvalues ---    0.40341   0.42537   0.42637   0.43019   0.45358
     Eigenvalues ---    0.45442   0.45504   0.45581   0.45814   0.46690
     Eigenvalues ---    0.49108   0.49243   0.49785   0.52406   0.52999
     Eigenvalues ---    0.54338   0.54840   0.564721000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   9.41D-05 Eigenvector:
                         D128      D125      D127      D124      D129
   1                    0.42685   0.41977   0.40425   0.39718   0.32903
                         D126       A87      D120       A89       D38
   1                    0.32196  -0.12523   0.11456   0.10026  -0.09600
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    58   57   56   55   54
 RFO step:  Lambda=-1.17537873D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.06847   -1.74311    0.21760    0.71322   -0.25618
 Iteration  1 RMS(Cart)=  0.00218151 RMS(Int)=  0.00000230
 Iteration  2 RMS(Cart)=  0.00000308 RMS(Int)=  0.00000072
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000072
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00001   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676  -0.00001   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93575   0.00000   0.00000   0.00000   0.00000   2.93575
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07387   0.00000   0.00000   0.00000   0.00000   2.07387
    R5        2.84031   0.00000  -0.00001   0.00001   0.00000   2.84031
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07599   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61985   0.00000   0.00000   0.00000   0.00000   2.61985
    R9        2.64872   0.00000  -0.00003   0.00000  -0.00002   2.64870
   R10        2.66956   0.00001   0.00001   0.00001   0.00002   2.66958
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04001
   R12        2.58346   0.00000   0.00002   0.00000   0.00001   2.58347
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55060   0.00000  -0.00001   0.00000  -0.00001   2.55059
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60728   0.00000  -0.00003   0.00002  -0.00001   4.60727
   R17        2.93418   0.00000   0.00000  -0.00001  -0.00002   2.93416
   R18        2.07170   0.00000   0.00000   0.00000   0.00000   2.07170
   R19        2.06985   0.00000   0.00000   0.00000   0.00000   2.06985
   R20        2.07334   0.00000   0.00001   0.00000   0.00000   2.07334
   R21        2.84218   0.00000   0.00000   0.00000   0.00000   2.84218
   R22        2.07080   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07592   0.00000   0.00000   0.00000   0.00001   2.07592
   R24        2.61814   0.00001   0.00001   0.00000   0.00000   2.61814
   R25        2.64841  -0.00001  -0.00004   0.00001  -0.00003   2.64838
   R26        2.67193   0.00001   0.00002   0.00001   0.00003   2.67196
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58406   0.00000   0.00003  -0.00001   0.00002   2.58407
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54987   0.00000  -0.00002   0.00000  -0.00002   2.54984
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60787   0.00001  -0.00001   0.00006   0.00005   4.60792
   R33        2.91646   0.00000  -0.00001   0.00000  -0.00001   2.91644
   R34        2.07320   0.00000   0.00001   0.00000   0.00000   2.07320
   R35        2.07320   0.00000   0.00000   0.00000   0.00000   2.07320
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84526   0.00000   0.00000   0.00002   0.00002   2.84528
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07812   0.00000   0.00001   0.00000   0.00000   2.07812
   R40        2.61896  -0.00001   0.00002  -0.00002   0.00000   2.61896
   R41        2.65043   0.00000  -0.00002   0.00001  -0.00001   2.65043
   R42        2.67372   0.00000  -0.00003   0.00002  -0.00002   2.67370
   R43        2.03908   0.00000   0.00000   0.00000  -0.00001   2.03907
   R44        2.58370   0.00001   0.00002   0.00000   0.00002   2.58371
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54939   0.00000   0.00000  -0.00001   0.00000   2.54938
   R47        2.03912   0.00000   0.00000   0.00001   0.00000   2.03912
   R48        4.59966  -0.00001   0.00014  -0.00006   0.00007   4.59973
   R49        1.85048   0.00001   0.00001   0.00001   0.00002   1.85050
   R50        1.84963   0.00000   0.00002  -0.00003  -0.00002   1.84961
   R51        4.51786   0.00001   0.00007  -0.00003   0.00004   4.51790
    A1        1.91701   0.00000  -0.00001   0.00001   0.00000   1.91701
    A2        1.94060   0.00000   0.00000   0.00000   0.00000   1.94060
    A3        1.95258   0.00000   0.00000   0.00000   0.00000   1.95258
    A4        1.88603   0.00000   0.00000   0.00000   0.00000   1.88603
    A5        1.87696   0.00000   0.00000   0.00000   0.00000   1.87696
    A6        1.88830   0.00000   0.00000   0.00000  -0.00001   1.88829
    A7        1.96793   0.00000  -0.00001   0.00001  -0.00001   1.96793
    A8        1.91047   0.00000   0.00000  -0.00001  -0.00001   1.91046
    A9        1.91255   0.00000   0.00000   0.00000   0.00000   1.91255
   A10        1.89254   0.00000  -0.00003   0.00000  -0.00003   1.89251
   A11        1.92014   0.00000   0.00003   0.00001   0.00003   1.92018
   A12        1.85677   0.00000   0.00001  -0.00001   0.00000   1.85677
   A13        2.30550  -0.00001  -0.00010   0.00001  -0.00010   2.30541
   A14        2.15127   0.00001   0.00009   0.00000   0.00009   2.15136
   A15        1.82521   0.00000   0.00001   0.00000   0.00000   1.82521
   A16        1.92332   0.00000   0.00000   0.00000   0.00000   1.92331
   A17        2.22267   0.00000  -0.00002   0.00000  -0.00002   2.22265
   A18        2.13698   0.00000   0.00003   0.00000   0.00002   2.13701
   A19        1.90795   0.00000   0.00000   0.00001   0.00000   1.90795
   A20        2.18345   0.00000   0.00003   0.00000   0.00002   2.18348
   A21        2.19173   0.00000  -0.00002   0.00000  -0.00003   2.19171
   A22        1.92190   0.00000   0.00000   0.00000   0.00000   1.92190
   A23        2.15883   0.00000  -0.00001   0.00001   0.00000   2.15883
   A24        2.20245   0.00000   0.00000   0.00000   0.00000   2.20245
   A25        1.84637   0.00000   0.00000   0.00000   0.00000   1.84636
   A26        2.17927   0.00000  -0.00016  -0.00001  -0.00018   2.17910
   A27        2.24583   0.00001   0.00026   0.00002   0.00028   2.24611
   A28        1.93979   0.00000   0.00001   0.00000   0.00001   1.93981
   A29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   A30        1.95068   0.00000   0.00001   0.00000   0.00001   1.95069
   A31        1.88709   0.00000   0.00001   0.00000   0.00000   1.88709
   A32        1.88772   0.00000  -0.00001  -0.00001  -0.00001   1.88771
   A33        1.87889   0.00000  -0.00002   0.00001  -0.00001   1.87888
   A34        1.97578   0.00001   0.00005   0.00001   0.00006   1.97584
   A35        1.90727   0.00000   0.00000   0.00000   0.00000   1.90728
   A36        1.91252   0.00000  -0.00001   0.00000  -0.00001   1.91252
   A37        1.89114   0.00000  -0.00007   0.00001  -0.00006   1.89107
   A38        1.91758   0.00000   0.00001  -0.00002  -0.00001   1.91757
   A39        1.85554   0.00000   0.00001  -0.00001   0.00001   1.85555
   A40        2.29950   0.00000  -0.00011   0.00004  -0.00008   2.29942
   A41        2.15815   0.00000   0.00011  -0.00004   0.00007   2.15822
   A42        1.82498   0.00000   0.00001   0.00000   0.00001   1.82499
   A43        1.92403   0.00000   0.00000  -0.00001  -0.00001   1.92402
   A44        2.22352   0.00000  -0.00004   0.00000  -0.00004   2.22348
   A45        2.13555   0.00001   0.00004   0.00001   0.00005   2.13560
   A46        1.90833   0.00000   0.00000   0.00000   0.00000   1.90832
   A47        2.18435   0.00000   0.00005   0.00000   0.00004   2.18439
   A48        2.19047   0.00000  -0.00005   0.00001  -0.00004   2.19043
   A49        1.92208   0.00000   0.00001   0.00000   0.00001   1.92209
   A50        2.15530   0.00000  -0.00002   0.00000  -0.00002   2.15528
   A51        2.20580   0.00000   0.00001   0.00000   0.00001   2.20581
   A52        1.84536   0.00000  -0.00001   0.00000  -0.00001   1.84535
   A53        2.08476  -0.00001  -0.00031  -0.00012  -0.00043   2.08432
   A54        2.35171   0.00001   0.00033   0.00011   0.00044   2.35216
   A55        1.94546   0.00000   0.00001   0.00000   0.00001   1.94547
   A56        1.94525   0.00000   0.00000   0.00000   0.00000   1.94525
   A57        1.91746   0.00000   0.00000   0.00002   0.00002   1.91748
   A58        1.89835   0.00000  -0.00001   0.00000  -0.00001   1.89834
   A59        1.87638   0.00000  -0.00001   0.00000  -0.00001   1.87637
   A60        1.87841   0.00000   0.00001  -0.00001   0.00000   1.87841
   A61        1.97165   0.00000   0.00001   0.00002   0.00002   1.97168
   A62        1.90898   0.00000   0.00001  -0.00001   0.00000   1.90898
   A63        1.90811   0.00000   0.00001  -0.00001  -0.00001   1.90810
   A64        1.90767   0.00000   0.00000   0.00000   0.00000   1.90767
   A65        1.90733   0.00000  -0.00002   0.00000  -0.00002   1.90731
   A66        1.85656   0.00000   0.00000  -0.00001   0.00000   1.85655
   A67        2.30711   0.00000   0.00001   0.00002   0.00003   2.30715
   A68        2.15125   0.00000  -0.00003   0.00001  -0.00002   2.15123
   A69        1.82482   0.00000   0.00002  -0.00003  -0.00001   1.82481
   A70        1.92309   0.00000  -0.00001   0.00001   0.00000   1.92309
   A71        2.22243   0.00000   0.00002  -0.00001   0.00001   2.22244
   A72        2.13759   0.00000  -0.00001   0.00000  -0.00001   2.13758
   A73        1.90863   0.00000  -0.00002   0.00004   0.00002   1.90864
   A74        2.18435   0.00000   0.00002  -0.00002   0.00000   2.18435
   A75        2.19021   0.00000   0.00000  -0.00002  -0.00002   2.19019
   A76        1.92200  -0.00001   0.00001  -0.00004  -0.00003   1.92197
   A77        2.15561   0.00000  -0.00003   0.00003   0.00000   2.15561
   A78        2.20558   0.00000   0.00002   0.00001   0.00003   2.20561
   A79        1.84625   0.00000   0.00000   0.00002   0.00002   1.84627
   A80        2.07295   0.00000   0.00028   0.00007   0.00035   2.07330
   A81        2.36390   0.00000  -0.00028  -0.00009  -0.00037   2.36353
   A82        1.89710  -0.00001  -0.00003  -0.00001  -0.00003   1.89706
   A83        2.16073  -0.00001  -0.00068  -0.00021  -0.00089   2.15984
   A84        2.22332   0.00002   0.00072   0.00021   0.00094   2.22425
   A85        1.81739   0.00000  -0.00023   0.00001  -0.00022   1.81717
   A86        1.86349   0.00000  -0.00020   0.00001  -0.00019   1.86330
   A87        1.84033   0.00001  -0.00081  -0.00056  -0.00137   1.83896
   A88        1.96745   0.00000  -0.00019   0.00000  -0.00019   1.96726
   A89        1.96450   0.00001   0.00199   0.00058   0.00257   1.96707
   A90        1.99346  -0.00001  -0.00071  -0.00012  -0.00083   1.99263
    D1        3.12624   0.00000  -0.00002  -0.00001  -0.00003   3.12622
    D2        1.01805   0.00000   0.00002  -0.00001   0.00002   1.01807
    D3       -1.01196   0.00000   0.00001   0.00000   0.00001  -1.01195
    D4        1.03954   0.00000  -0.00002  -0.00001  -0.00003   1.03950
    D5       -1.06866   0.00000   0.00002  -0.00001   0.00001  -1.06865
    D6       -3.09867   0.00000   0.00001   0.00000   0.00001  -3.09866
    D7       -1.07394   0.00000  -0.00002   0.00000  -0.00003  -1.07396
    D8        3.10105   0.00000   0.00002   0.00000   0.00002   3.10107
    D9        1.07104   0.00000   0.00001   0.00001   0.00002   1.07106
   D10       -1.81781   0.00000   0.00027  -0.00005   0.00022  -1.81759
   D11        1.26250   0.00000   0.00017  -0.00001   0.00016   1.26266
   D12        0.30059   0.00000   0.00024  -0.00005   0.00019   0.30078
   D13       -2.90229   0.00000   0.00015  -0.00002   0.00013  -2.90216
   D14        2.32464   0.00000   0.00025  -0.00005   0.00020   2.32484
   D15       -0.87824   0.00000   0.00015  -0.00002   0.00014  -0.87810
   D16        3.08192   0.00000  -0.00010   0.00003  -0.00008   3.08185
   D17       -0.08190   0.00000  -0.00001   0.00004   0.00003  -0.08187
   D18       -0.00673   0.00000  -0.00002   0.00000  -0.00003  -0.00675
   D19        3.11264   0.00000   0.00007   0.00001   0.00008   3.11271
   D20       -3.09186   0.00000   0.00006   0.00000   0.00005  -3.09180
   D21        0.06007   0.00000   0.00003  -0.00001   0.00002   0.06008
   D22        0.00276   0.00000  -0.00002   0.00003   0.00000   0.00276
   D23       -3.12850   0.00000  -0.00005   0.00001  -0.00003  -3.12854
   D24        0.00823   0.00000   0.00006  -0.00002   0.00004   0.00827
   D25       -2.98138   0.00000  -0.00054  -0.00005  -0.00060  -2.98197
   D26       -3.11242   0.00000  -0.00003  -0.00003  -0.00006  -3.11248
   D27        0.18115   0.00000  -0.00063  -0.00006  -0.00069   0.18046
   D28        0.00236   0.00000   0.00006  -0.00004   0.00002   0.00238
   D29       -3.13589   0.00000  -0.00008   0.00000  -0.00008  -3.13597
   D30        3.13356   0.00000   0.00009  -0.00003   0.00006   3.13362
   D31       -0.00468   0.00000  -0.00006   0.00001  -0.00005  -0.00473
   D32       -0.00636   0.00000  -0.00007   0.00004  -0.00004  -0.00640
   D33        2.97543   0.00000   0.00051   0.00007   0.00057   2.97600
   D34        3.13178   0.00000   0.00008   0.00000   0.00007   3.13185
   D35       -0.16962   0.00000   0.00066   0.00003   0.00069  -0.16893
   D36        0.78076   0.00001   0.00036  -0.00003   0.00033   0.78109
   D37        2.86587   0.00001  -0.00006  -0.00002  -0.00008   2.86579
   D38       -1.29062  -0.00001  -0.00142  -0.00044  -0.00186  -1.29248
   D39       -2.17312   0.00001  -0.00035  -0.00007  -0.00041  -2.17353
   D40       -0.08801   0.00000  -0.00077  -0.00006  -0.00083  -0.08883
   D41        2.03869  -0.00001  -0.00212  -0.00048  -0.00261   2.03608
   D42       -1.04110   0.00000   0.00009  -0.00005   0.00004  -1.04106
   D43        1.06825   0.00000   0.00003  -0.00003   0.00001   1.06826
   D44        3.09496   0.00000   0.00004  -0.00003   0.00001   3.09497
   D45       -3.12891   0.00000   0.00008  -0.00005   0.00003  -3.12888
   D46       -1.01956   0.00000   0.00002  -0.00003   0.00000  -1.01956
   D47        1.00715   0.00000   0.00003  -0.00003   0.00000   1.00714
   D48        1.06976   0.00000   0.00010  -0.00006   0.00004   1.06980
   D49       -3.10407   0.00000   0.00004  -0.00003   0.00001  -3.10406
   D50       -1.07737   0.00000   0.00005  -0.00004   0.00001  -1.07736
   D51        1.70154   0.00000   0.00110  -0.00013   0.00097   1.70250
   D52       -1.39824   0.00000   0.00097  -0.00013   0.00083  -1.39740
   D53       -0.41693   0.00000   0.00112  -0.00015   0.00097  -0.41596
   D54        2.76649   0.00000   0.00098  -0.00015   0.00083   2.76732
   D55       -2.43732   0.00000   0.00114  -0.00014   0.00100  -2.43632
   D56        0.74610   0.00000   0.00100  -0.00014   0.00087   0.74696
   D57       -3.10587   0.00000  -0.00008  -0.00007  -0.00016  -3.10602
   D58        0.02162   0.00000  -0.00016  -0.00001  -0.00017   0.02145
   D59       -0.00024   0.00000   0.00004  -0.00008  -0.00004  -0.00028
   D60        3.12725   0.00000  -0.00005  -0.00001  -0.00006   3.12719
   D61        3.11044   0.00000   0.00009   0.00004   0.00012   3.11056
   D62       -0.03990   0.00000   0.00005   0.00002   0.00006  -0.03984
   D63        0.00108   0.00000  -0.00001   0.00004   0.00002   0.00110
   D64        3.13392   0.00000  -0.00005   0.00002  -0.00004   3.13389
   D65       -0.00068   0.00000  -0.00005   0.00009   0.00004  -0.00064
   D66        3.09297   0.00000   0.00016  -0.00005   0.00011   3.09308
   D67       -3.12901   0.00000   0.00003   0.00003   0.00006  -3.12895
   D68       -0.03536   0.00000   0.00024  -0.00011   0.00013  -0.03523
   D69       -0.00158   0.00000  -0.00002   0.00002   0.00000  -0.00158
   D70        3.14072   0.00000  -0.00005  -0.00002  -0.00007   3.14064
   D71       -3.13439   0.00000   0.00002   0.00004   0.00006  -3.13433
   D72        0.00791   0.00000  -0.00002   0.00000  -0.00001   0.00790
   D73        0.00137   0.00000   0.00004  -0.00006  -0.00002   0.00135
   D74       -3.08144   0.00000  -0.00019   0.00012  -0.00007  -3.08151
   D75       -3.14095   0.00000   0.00008  -0.00003   0.00005  -3.14090
   D76        0.05943   0.00000  -0.00015   0.00016   0.00001   0.05943
   D77       -0.09046   0.00000   0.00035   0.00037   0.00072  -0.08974
   D78       -2.10354   0.00000   0.00081   0.00035   0.00117  -2.10238
   D79        1.89393   0.00001   0.00018  -0.00002   0.00016   1.89409
   D80        2.98615  -0.00001   0.00061   0.00017   0.00078   2.98693
   D81        0.97306   0.00000   0.00107   0.00015   0.00123   0.97429
   D82       -1.31265   0.00001   0.00044  -0.00022   0.00023  -1.31243
   D83       -1.06380   0.00000   0.00000  -0.00002  -0.00002  -1.06382
   D84        3.09046   0.00000   0.00000  -0.00003  -0.00003   3.09042
   D85        1.06406   0.00000  -0.00001  -0.00002  -0.00003   1.06404
   D86        1.06088   0.00000  -0.00001  -0.00003  -0.00004   1.06084
   D87       -1.06805   0.00000  -0.00001  -0.00004  -0.00005  -1.06810
   D88       -3.09445   0.00000  -0.00002  -0.00002  -0.00004  -3.09449
   D89        3.14133   0.00000   0.00001  -0.00003  -0.00002   3.14131
   D90        1.01240   0.00000   0.00001  -0.00004  -0.00004   1.01236
   D91       -1.01399   0.00000   0.00000  -0.00003  -0.00003  -1.01402
   D92        0.06115   0.00000   0.00067  -0.00046   0.00021   0.06136
   D93       -3.08365   0.00000   0.00062  -0.00046   0.00016  -3.08349
   D94        2.19081   0.00000   0.00068  -0.00045   0.00023   2.19104
   D95       -0.95399   0.00000   0.00063  -0.00046   0.00017  -0.95382
   D96       -2.06715   0.00000   0.00067  -0.00046   0.00021  -2.06693
   D97        1.07124   0.00000   0.00062  -0.00046   0.00016   1.07139
   D98        3.13926   0.00000  -0.00011   0.00008  -0.00003   3.13923
   D99        0.01022   0.00000  -0.00010   0.00004  -0.00006   0.01016
   D100       0.00044   0.00000  -0.00006   0.00008   0.00002   0.00046
   D101      -3.12860   0.00000  -0.00005   0.00004  -0.00001  -3.12861
   D102      -3.13956   0.00000   0.00008  -0.00004   0.00004  -3.13952
   D103       0.00053   0.00000   0.00007  -0.00003   0.00005   0.00058
   D104      -0.00042   0.00000   0.00004  -0.00005  -0.00001  -0.00042
   D105       3.13967   0.00000   0.00003  -0.00003   0.00000   3.13967
   D106      -0.00031   0.00000   0.00007  -0.00009  -0.00002  -0.00033
   D107       3.12929   0.00000   0.00012   0.00007   0.00019   3.12948
   D108       3.12945   0.00000   0.00005  -0.00005   0.00001   3.12946
   D109      -0.02414   0.00000   0.00011   0.00011   0.00022  -0.02392
   D110       0.00025   0.00000   0.00000  -0.00001  -0.00001   0.00024
   D111      -3.13997   0.00000   0.00005   0.00004   0.00008  -3.13988
   D112      -3.13983   0.00000   0.00001  -0.00003  -0.00002  -3.13985
   D113       0.00314   0.00000   0.00006   0.00002   0.00007   0.00321
   D114       0.00003   0.00000  -0.00004   0.00006   0.00002   0.00005
   D115      -3.12657   0.00000  -0.00012  -0.00014  -0.00025  -3.12682
   D116       3.14020   0.00000  -0.00009   0.00001  -0.00008   3.14012
   D117       0.01360   0.00000  -0.00017  -0.00018  -0.00035   0.01325
   D118      -1.08372   0.00000   0.00047   0.00041   0.00088  -1.08284
   D119       0.90146   0.00000  -0.00003   0.00043   0.00040   0.90187
   D120      -3.11065   0.00000   0.00198   0.00116   0.00314  -3.10750
   D121       2.04142   0.00000   0.00055   0.00062   0.00117   2.04259
   D122      -2.25659   0.00000   0.00005   0.00064   0.00070  -2.25589
   D123       0.01449   0.00000   0.00207   0.00137   0.00344   0.01792
   D124      -0.42347   0.00000   0.00189   0.00219   0.00408  -0.41939
   D125      -2.39379  -0.00001   0.00167   0.00222   0.00390  -2.38989
   D126       1.61686   0.00000   0.00074   0.00178   0.00252   1.61938
   D127       2.64159   0.00001   0.00213   0.00215   0.00427   2.64586
   D128       0.67127   0.00000   0.00191   0.00218   0.00409   0.67536
   D129      -1.60127   0.00000   0.00098   0.00174   0.00272  -1.59855
         Item               Value     Threshold  Converged?
 Maximum Force            0.000020     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.018369     0.001800     NO 
 RMS     Displacement     0.002181     0.001200     NO 
 Predicted change in Energy=-4.442817D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341272   -3.176644    1.615626
      3          6           0       -2.087787   -2.776504    0.889158
      4          6           0       -1.841786   -1.816316   -0.080139
      5          7           0       -0.830777   -3.334138    1.160338
      6          6           0        0.112764   -2.721846    0.383273
      7          7           0       -0.464196   -1.778605   -0.390769
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.699649    3.818158    1.347408
     10          6           0       -1.712846    3.288782    0.343389
     11          6           0       -1.362895    1.996551   -0.013222
     12          7           0       -0.880692    4.106320   -0.433302
     13          6           0       -0.077012    3.322644   -1.214213
     14          7           0       -0.338659    2.018453   -0.987740
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873355   -0.029691    1.068797
     17          6           0        4.864856   -0.168500   -0.040556
     18          6           0        3.488468   -0.009612   -0.072433
     19          7           0        5.210155   -0.515194   -1.354978
     20          6           0        4.080537   -0.557737   -2.124071
     21          7           0        2.998918   -0.253845   -1.377241
     22          1           0       -4.321179   -2.952765    3.553963
     23          1           0       -3.329080   -1.553454    3.102823
     24          1           0       -2.559530   -3.047645    3.679722
     25          1           0       -4.202210   -2.787483    1.061142
     26          1           0       -3.442244   -4.270559    1.616918
     27          1           0       -2.563753   -1.181535   -0.571254
     28          1           0       -0.654915   -4.081599    1.823168
     29          1           0        1.161186   -2.976662    0.402373
     30          1           0       -1.550823    3.346856    3.163651
     31          1           0       -2.812563    4.573289    3.392706
     32          1           0       -1.301867    5.005345    2.578194
     33          1           0       -3.460689    3.049213    1.521656
     34          1           0       -3.227895    4.686134    0.929861
     35          1           0       -1.770891    1.076442    0.375097
     36          1           0       -0.882644    5.120742   -0.421674
     37          1           0        0.652976    3.718785   -1.903012
     38          1           0        4.673586    1.226828    2.412827
     39          1           0        4.543380   -0.520585    2.746352
     40          1           0        6.002401    0.369442    3.202287
     41          1           0        6.460452   -0.956429    1.144360
     42          1           0        6.585595    0.768590    0.814266
     43          1           0        2.842818    0.269740    0.745741
     44          1           0        6.152373   -0.703092   -1.681295
     45          1           0        4.084140   -0.803653   -3.174724
     46          8           0       -0.048362   -0.601926   -4.022743
     47          1           0       -0.324598   -1.494144   -4.316949
     48          1           0       -0.145647    0.019718   -4.772471
     49         20           0        0.604600   -0.085304   -1.781647
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553530   0.000000
     3  C    2.545346   1.503028   0.000000
     4  C    3.609866   2.640941   1.386367   0.000000
     5  N    3.264936   2.556302   1.401631   2.205607   0.000000
     6  C    4.414085   3.695389   2.258613   2.203407   1.367114
     7  N    4.615176   3.775937   2.295662   1.412681   2.227104
     8  C    6.995964   7.575909   7.216133   6.638679   7.793564
     9  C    6.728186   7.029287   6.638820   5.875468   7.394797
    10  C    6.745829   6.787642   6.101322   5.124259   6.731160
    11  C    5.933019   5.773133   4.911396   3.843406   5.484217
    12  N    8.012724   7.955760   7.111909   6.010495   7.609375
    13  C    8.061748   7.804109   6.757735   5.550627   7.107699
    14  N    6.896715   6.540812   5.438180   4.217651   5.788492
    15  C    9.117364   9.274978   8.076527   7.789900   7.167713
    16  C    9.827847   9.752522   8.423600   8.002218   7.474833
    17  C    9.160091   8.895640   7.483669   6.906223   6.625982
    18  C    8.006672   7.715243   6.298807   5.628130   5.588208
    19  N    9.901737   9.435820   7.963016   7.283406   7.125034
    20  C    9.334400   8.713624   7.214617   6.390273   6.528150
    21  N    8.142886   7.595921   6.113505   5.249401   5.531191
    22  H    1.095149   2.183458   3.481421   4.543743   4.249447
    23  H    1.096355   2.201510   2.817263   3.523121   3.631199
    24  H    1.097446   2.210939   2.843116   4.020930   3.068870
    25  H    2.178902   1.095497   2.121434   2.795941   3.416904
    26  H    2.182716   1.098566   2.143919   3.385967   2.811603
    27  H    4.015628   3.060627   2.214333   1.079526   3.261183
    28  H    3.327634   2.842276   2.151458   3.187906   1.014381
    29  H    5.283555   4.667344   3.291329   3.255313   2.161068
    30  H    6.269638   6.939606   6.554173   6.104521   7.011948
    31  H    7.250896   7.968626   7.798237   7.336901   8.452121
    32  H    7.947254   8.487087   8.001730   7.341206   8.472262
    33  H    5.905982   6.227710   6.018628   5.372147   6.913331
    34  H    7.643333   7.893440   7.549335   6.724824   8.374011
    35  H    4.875341   4.700398   3.899983   2.929217   4.577513
    36  H    8.879482   8.890560   8.095502   7.011375   8.601770
    37  H    9.034652   8.711014   7.582662   6.339089   7.831306
    38  H    8.965629   9.179544   8.004024   7.610892   7.257351
    39  H    8.214704   8.396483   7.246428   7.101994   6.270014
    40  H    9.860515  10.119113   8.983245   8.779700   8.036068
    41  H   10.173963  10.061076   8.743580   8.435993   7.669145
    42  H   10.778927  10.712130   9.370211   8.860161   8.482612
    43  H    7.260777   7.132828   5.797503   5.194153   5.162861
    44  H   10.833265  10.349755   8.877303   8.228581   7.985090
    45  H    9.911997   9.149606   7.648527   6.761549   7.025135
    46  O    8.105836   7.018805   5.745852   4.498360   5.911131
    47  H    8.083699   6.864880   5.644186   4.511786   5.800212
    48  H    8.899524   7.825378   6.606422   5.316568   6.849523
    49  Ca   6.787757   6.055390   4.650237   3.446207   4.611995
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349713   0.000000
     8  C    7.619656   6.921236   0.000000
     9  C    7.184071   6.272342   1.552690   0.000000
    10  C    6.281885   5.270344   2.552135   1.504019   0.000000
    11  C    4.959642   3.898975   3.567086   2.637514   1.385459
    12  N    6.948208   5.899799   3.345138   2.561751   1.401463
    13  C    6.254904   5.181767   4.470747   3.699414   2.259032
    14  N    4.955188   3.845749   4.616833   3.777053   2.296525
    15  C    6.274623   6.678954   8.270198   8.748162   7.847777
    16  C    6.395471   6.734507   9.129102   9.401062   8.311974
    17  C    5.411246   5.577982   8.627364   8.662657   7.440859
    18  C    4.354223   4.342146   7.490794   7.413539   6.173003
    19  N    5.820156   5.892721   9.560975   9.415192   8.079766
    20  C    5.168497   5.014923   9.139391   8.784676   7.378844
    21  N    4.185728   3.910394   7.873505   7.515224   6.140968
    22  H    5.455864   5.640557   7.562237   7.303673   7.487863
    23  H    4.539535   4.523653   5.916708   5.686114   5.802925
    24  H    4.256040   4.750767   7.339822   7.252488   7.210985
    25  H    4.368388   4.135049   7.502009   6.780424   6.605536
    26  H    4.069211   4.371431   8.661254   8.127203   7.858519
    27  H    3.232247   2.190253   6.326545   5.356927   4.641589
    28  H    2.124042   3.200261   8.451607   8.173949   7.591539
    29  H    1.079112   2.169396   8.197167   7.872021   6.893425
    30  H    6.879474   6.331272   1.096298   2.200151   2.825509
    31  H    8.416247   7.757324   1.095315   2.183166   3.486785
    32  H    8.156490   7.452410   1.097165   2.208629   2.847779
    33  H    6.882630   5.995345   2.176052   1.095820   2.121476
    34  H    8.144748   7.153667   2.181924   1.098531   2.142876
    35  H    4.239718   3.231919   3.910654   3.053685   2.213328
    36  H    7.946381   6.912095   3.454640   2.850944   2.151891
    37  H    6.855702   5.810013   5.358898   4.670675   3.290643
    38  H    6.364920   6.579482   7.356996   7.887630   7.022873
    39  H    5.482704   6.041520   8.110819   8.558225   7.708817
    40  H    7.224315   7.703313   8.931178   9.542531   8.730457
    41  H    6.632428   7.140263  10.072598  10.331765   9.244791
    42  H    7.366575   7.592092   9.481300   9.787741   8.685460
    43  H    4.066223   4.052619   6.575356   6.608496   5.480016
    44  H    6.694377   6.826505  10.513681  10.391007   9.049644
    45  H    5.666625   5.421098   9.859988   9.371799   7.920239
    46  O    4.892136   3.840407   8.504939   7.443453   6.080397
    47  H    4.877564   3.938946   9.204845   8.120737   6.820731
    48  H    5.845053   4.747079   8.775196   7.642251   6.270161
    49  Ca   3.446757   2.438060   6.749274   5.995504   4.612026
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204567   0.000000
    13  C    2.203270   1.367433   0.000000
    14  N    1.413939   2.227193   1.349319   0.000000
    15  C    7.236374   7.757095   7.120991   6.761202   0.000000
    16  C    7.592084   8.061020   7.201191   6.856629   1.543315
    17  C    6.593412   7.172145   6.163410   5.723329   2.542119
    18  C    5.250135   6.013375   5.012009   4.426933   3.065001
    19  N    7.163391   7.701058   6.534749   6.110939   3.872921
    20  C    6.372677   7.016118   5.759375   5.239971   4.775352
    21  N    5.094138   5.912143   4.720084   4.056411   4.447897
    22  H    6.780264   8.807151   8.951492   7.823077  10.141903
    23  H    5.116459   7.108575   7.279360   6.199503   8.775205
    24  H    6.365036   8.421086   8.407977   7.237597   8.558129
    25  H    5.665946   7.796818   7.715449   6.497843  10.009857
    26  H    6.801302   8.996503   8.774783   7.481187   9.824549
    27  H    3.442919   5.550959   5.185066   3.919748   8.477277
    28  H    6.388855   8.496155   8.023868   6.723976   7.347541
    29  H    5.592544   7.418642   6.620252   5.397510   5.591401
    30  H    3.457045   3.736834   4.619350   4.524161   7.474718
    31  H    4.510151   4.311440   5.501914   5.642312   9.164052
    32  H    3.971398   3.170921   4.325980   4.750282   8.060629
    33  H    2.804405   3.405249   4.359933   4.136013   9.163749
    34  H    3.406096   2.775565   4.047743   4.375088   9.652075
    35  H    1.078820   3.259774   3.231185   2.189977   7.337882
    36  H    3.187169   1.014491   2.123752   3.200086   8.301973
    37  H    3.255938   2.159252   1.079006   2.170759   7.181119
    38  H    6.551129   6.873276   6.333723   6.108447   1.097090
    39  H    6.988227   7.806344   7.197535   6.650148   1.097088
    40  H    8.199669   8.634739   8.073793   7.777185   1.094530
    41  H    8.441851   9.056094   8.161603   7.721638   2.171905
    42  H    8.085241   8.272986   7.418103   7.263242   2.171287
    43  H    4.609330   5.474853   4.656935   4.023028   2.921908
    44  H    8.157806   8.611151   7.431685   7.072575   4.332508
    45  H    6.892491   7.501519   6.179411   5.684043   5.826914
    46  O    4.955435   5.978666   4.826066   4.020187   8.385136
    47  H    5.637826   6.837921   5.734955   4.839646   8.919458
    48  H    5.295282   6.005747   4.855432   4.284435   8.993483
    49  Ca   3.366375   4.646917   3.521460   2.438405   6.267362
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505657   0.000000
    18  C    2.643955   1.385896   0.000000
    19  N    2.559343   1.402545   2.205616   0.000000
    20  C    3.699654   2.260021   2.204587   1.367242   0.000000
    21  N    3.780971   2.296897   1.414861   2.226740   1.349075
    22  H   10.892609  10.249680   9.099642  10.994807  10.419456
    23  H    9.546933   8.884792   7.677543   9.688577   9.122187
    24  H    9.329444   8.789281   7.738643   9.598412   9.163741
    25  H   10.446171   9.501816   8.255186   9.979657   9.149931
    26  H   10.250160   9.411802   8.309293   9.889335   9.185438
    27  H    8.671869   7.516124   6.184788   7.841676   6.851784
    28  H    7.720449   7.018096   6.110810   7.564317   7.100901
    29  H    5.597615   4.668954   3.800667   5.053836   4.555955
    30  H    8.420682   7.986589   6.865316   9.002459   8.655521
    31  H   10.101146   9.654772   8.527201  10.620601  10.211615
    32  H    8.894587   8.464928   7.424481   9.399608   9.057010
    33  H    9.839161   9.061395   7.758112   9.806302   9.119840
    34  H   10.251393   9.486928   8.256158  10.172266   9.499361
    35  H    7.754950   6.764303   5.388938   7.366239   6.569292
    36  H    8.625079   7.820173   6.749009   8.352068   7.731523
    37  H    7.080613   6.026580   5.029112   6.244582   5.485041
    38  H    2.196520   2.828889   3.018245   4.185559   4.911193
    39  H    2.196361   2.827396   3.052783   4.155181   4.892507
    40  H    2.174336   3.478422   4.145761   4.709448   5.737884
    41  H    1.099653   2.137939   3.348095   2.829245   4.062708
    42  H    1.099693   2.137709   3.314216   2.871508   4.082681
    43  H    3.062381   2.213358   1.079032   3.260893   3.233030
    44  H    2.845053   2.153024   3.188376   1.014674   2.123602
    45  H    4.669881   3.291800   3.257228   2.159304   1.079056
    46  O    7.830579   6.339194   5.335255   5.897160   4.544746
    47  H    8.340594   6.853853   5.895695   6.353354   5.009070
    48  H    8.387564   6.894315   5.941212   6.375735   5.020767
    49  Ca   5.990651   4.603054   3.353183   4.645211   3.524568
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229559   0.000000
    23  H    7.861521   1.773656   0.000000
    24  H    8.017140   1.768680   1.776971   0.000000
    25  H    8.013818   2.501126   2.540403   3.102104   0.000000
    26  H    8.160119   2.502249   3.098931   2.555360   1.756687
    27  H    5.696800   4.821122   3.771325   4.642541   2.815728
    28  H    6.184239   4.208493   3.896177   2.853666   3.852106
    29  H    3.736043   6.323718   5.429589   4.958808   5.407012
    30  H    7.367827   6.892927   5.213343   6.494110   7.005749
    31  H    8.934591   7.677461   6.155307   7.630534   7.845271
    32  H    7.861380   8.567374   6.884961   8.224703   8.452315
    33  H    7.812830   6.394877   4.868465   6.530009   5.901606
    34  H    8.276431   8.150703   6.607909   8.235277   7.538003
    35  H    5.252755   5.730939   4.096925   5.343275   4.616480
    36  H    6.698195   9.633833   7.934232   9.292791   8.703924
    37  H    4.643454   9.951400   8.289250   9.341932   8.642370
    38  H    4.400173   9.983837   8.499926   8.496712   9.834709
    39  H    4.411410   9.227575   7.947926   7.596614   9.190436
    40  H    5.511939  10.850671   9.528062   9.230985  10.894254
    41  H    4.339852  11.226537  10.001348   9.600069  10.819060
    42  H    4.325775  11.845343  10.436962  10.315416  11.361485
    43  H    2.192159   8.342273   6.853628   6.985604   7.686255
    44  H    3.199774  11.923265  10.654054  10.494507  10.912517
    45  H    2.170471  10.979222   9.742979   9.805982   9.515342
    46  O    4.050402   9.010543   7.902038   8.462593   6.919320
    47  H    4.607166   8.947150   8.005214   8.447191   6.755180
    48  H    4.635807   9.777537   8.638830   9.309947   7.639838
    49  Ca   2.434072   7.807328   6.441068   6.972355   6.203922
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.886118   0.000000
    28  H    2.801330   4.217498   0.000000
    29  H    4.933645   4.248011   2.556905   0.000000
    30  H    7.999679   5.956666   7.601413   7.413941   0.000000
    31  H    9.042321   6.992345   9.056820   9.040715   1.774428
    32  H    9.568055   7.056123   9.141180   8.632106   1.776324
    33  H    7.320415   4.804581   7.668882   7.676306   2.536203
    34  H    8.985563   6.092945   9.181033   8.846508   3.097749
    35  H    5.738114   2.573455   5.472449   5.002546   3.602671
    36  H    9.945047   6.524355   9.474928   8.391915   4.055575
    37  H    9.643150   6.011161   8.743053   7.099442   5.537701
    38  H    9.834706   8.190484   7.544535   5.835084   6.618272
    39  H    8.894274   7.871131   6.368309   4.792263   7.229837
    40  H   10.641632   9.488105   8.126105   6.517154   8.118970
    41  H   10.453237   9.188596   7.801020   5.719625   9.315381
    42  H   11.251437   9.456914   8.773095   6.604603   8.852590
    43  H    7.802261   5.750799   5.685872   3.672181   5.883792
    44  H   10.754613   8.799543   8.368676   5.867090   9.960662
    45  H    9.572133   7.149499   7.627745   5.105023   9.442168
    46  O    7.535455   4.309978   6.830132   5.165659   8.336338
    47  H    7.255272   4.375131   6.671212   5.165018   8.994347
    48  H    8.372474   4.994044   7.783483   6.120875   8.719311
    49  Ca   6.741183   3.564440   5.527336   3.666017   6.393867
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769832   0.000000
    33  H    2.498740   3.098909   0.000000
    34  H    2.500167   2.555089   1.756111   0.000000
    35  H    4.734869   4.528786   2.839337   3.931984   0.000000
    36  H    4.309731   3.031216   3.835894   2.741484   4.216657
    37  H    6.386295   5.055477   5.394341   4.901234   4.248163
    38  H    8.258414   7.071816   8.383418   8.752108   6.760640
    39  H    8.970799   8.045564   8.849206   9.529023   6.931332
    40  H    9.767916   8.673720   9.977763  10.440120   8.301622
    41  H   11.028221   9.892028  10.705912  11.213768   8.513480
    42  H   10.461810   9.125436  10.326154  10.567171   8.373680
    43  H    7.583554   6.554560   6.932655   7.509460   4.698347
    44  H   11.573926  10.309956  10.805075  11.128850   8.376969
    45  H   10.936506   9.790281   9.686331  10.022537   7.100520
    46  O    9.455820   8.751293   7.464258   7.912098   5.012487
    47  H   10.121388   9.525829   8.035326   8.611271   5.542109
    48  H    9.722014   8.956874   7.731971   7.987007   5.500504
    49  Ca   7.755863   6.968324   6.104390   6.693796   3.412354
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553033   0.000000
    38  H    7.353140   6.403251   0.000000
    39  H    8.444093   7.397573   1.783717   0.000000
    40  H    9.116567   8.117790   1.767514   1.768833   0.000000
    41  H    9.659479   8.054246   3.093300   2.536041   2.490544
    42  H    8.731745   7.161230   2.534000   3.092826   2.490397
    43  H    6.226889   4.869005   2.654600   2.742074   4.003439
    44  H    9.219282   7.060136   4.761642   4.714470   5.002219
    45  H    8.206503   5.817438   5.974197   5.945601   6.761816
    46  O    6.812684   4.863505   8.188876   8.179936   9.473983
    47  H    7.696838   5.827295   8.813366   8.633380  10.002139
    48  H    6.744853   4.749177   8.735595   8.877589  10.075592
    49  Ca   5.582503   3.806331   5.989319   6.017161   7.360886
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760770   0.000000
    43  H    3.840529   3.776496   0.000000
    44  H    2.853668   2.929395   4.217826   0.000000
    45  H    4.932007   4.963997   4.250071   2.553043   0.000000
    46  O    8.318010   8.323723   5.644215   6.628856   4.223435
    47  H    8.726508   8.899444   6.226929   7.037300   4.606346
    48  H    8.922012   8.779638   6.280453   7.052863   4.595849
    49  Ca   6.603892   6.575728   3.394608   5.582967   3.816266
                   46         47         48         49
    46  O    0.000000
    47  H    0.979243   0.000000
    48  H    0.978774   1.591007   0.000000
    49  Ca   2.390768   3.045652   3.085276   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.264316   -3.189391   -1.963198
      2          6           0        3.850602   -3.603809   -0.524255
      3          6           0        2.496307   -3.080633   -0.135330
      4          6           0        2.104854   -2.038230    0.690609
      5          7           0        1.297876   -3.585574   -0.658176
      6          6           0        0.248173   -2.864785   -0.160594
      7          7           0        0.699114   -1.900081    0.668697
      8          6           0        3.372648    3.740250   -2.321685
      9          6           0        3.669628    3.416386   -0.832470
     10          6           0        2.443867    3.019952   -0.056309
     11          6           0        1.929579    1.779759    0.285638
     12          7           0        1.517155    3.938805    0.454584
     13          6           0        0.501911    3.262193    1.072120
     14          7           0        0.713891    1.932075    0.991418
     15          6           0       -4.031054    0.256741   -3.524399
     16          6           0       -4.993846    0.087552   -2.330152
     17          6           0       -4.278509   -0.024143   -1.009993
     18          6           0       -2.938136    0.059174   -0.667700
     19          7           0       -4.939338   -0.251450    0.206054
     20          6           0       -4.021658   -0.299593    1.218426
     21          7           0       -2.778901   -0.113707    0.727502
     22          1           0        5.261402   -3.581146   -2.190574
     23          1           0        4.295735   -2.098490   -2.067795
     24          1           0        3.573087   -3.586143   -2.717637
     25          1           0        4.587591   -3.223142    0.191325
     26          1           0        3.870216   -4.698684   -0.436447
     27          1           0        2.739093   -1.409969    1.297572
     28          1           0        1.224979   -4.369541   -1.297746
     29          1           0       -0.783626   -3.061060   -0.408283
     30          1           0        2.935852    2.875563   -2.834906
     31          1           0        4.301418    4.008621   -2.836544
     32          1           0        2.679572    4.584608   -2.424038
     33          1           0        4.392995    2.595041   -0.778121
     34          1           0        4.149405    4.282180   -0.356041
     35          1           0        2.348293    0.811695    0.058960
     36          1           0        1.594698    4.947791    0.382992
     37          1           0       -0.335832    3.749179    1.546762
     38          1           0       -3.431242    1.170505   -3.430234
     39          1           0       -3.354272   -0.601532   -3.618934
     40          1           0       -4.602399    0.332328   -4.454909
     41          1           0       -5.613211   -0.807820   -2.484851
     42          1           0       -5.686091    0.941379   -2.296959
     43          1           0       -2.104076    0.239755   -1.328036
     44          1           0       -5.942227   -0.361182    0.314378
     45          1           0       -4.283174   -0.465509    2.252080
     46          8           0       -0.450697   -0.433108    4.026472
     47          1           0       -0.314012   -1.314871    4.429868
     48          1           0       -0.483014    0.236518    4.739603
     49         20           0       -0.534813   -0.050011    1.668097
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810983      0.1332816      0.1079889
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8853093087 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12406 LenP2D=   47876.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000321    0.000046   -0.000003 Ang=  -0.04 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944242     A.U. after    7 cycles
            NFock=  7  Conv=0.77D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12406 LenP2D=   47876.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000958   -0.000000576    0.000000400
      3        6          -0.000000966    0.000001031    0.000000819
      4        6          -0.000004229   -0.000001654   -0.000000783
      5        7           0.000002332    0.000003227    0.000000969
      6        6          -0.000003259   -0.000001604    0.000004184
      7        7           0.000007935    0.000000745   -0.000004690
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000003447    0.000004331    0.000002566
     10        6          -0.000002696   -0.000009554    0.000006655
     11        6          -0.000000516    0.000002163   -0.000002286
     12        7           0.000003083    0.000002467   -0.000001609
     13        6           0.000000314    0.000001284    0.000006259
     14        7          -0.000002785    0.000004831   -0.000007705
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000001868    0.000001349    0.000001105
     17        6          -0.000004790    0.000006514   -0.000001098
     18        6          -0.000001490   -0.000009938    0.000002475
     19        7           0.000007681    0.000000828   -0.000000647
     20        6           0.000000575    0.000000754    0.000005833
     21        7          -0.000009920   -0.000000746   -0.000016353
     22        1           0.000000298    0.000000189    0.000000013
     23        1           0.000000128    0.000000972    0.000000426
     24        1           0.000000406    0.000000249    0.000000559
     25        1          -0.000000708    0.000000576   -0.000000677
     26        1          -0.000000436   -0.000000185   -0.000000884
     27        1          -0.000001164    0.000000190    0.000000542
     28        1           0.000000467   -0.000000488    0.000000428
     29        1           0.000000057   -0.000001010   -0.000000898
     30        1           0.000000774   -0.000000022    0.000000704
     31        1           0.000000241   -0.000000558   -0.000000279
     32        1           0.000000631   -0.000000675    0.000000398
     33        1          -0.000000832   -0.000000082    0.000000061
     34        1           0.000000195   -0.000000044   -0.000002143
     35        1          -0.000001285   -0.000000223    0.000000930
     36        1          -0.000000966    0.000000477   -0.000000194
     37        1          -0.000001103   -0.000000283   -0.000001333
     38        1          -0.000000714   -0.000000311   -0.000000193
     39        1          -0.000000270   -0.000000376    0.000001493
     40        1          -0.000000506   -0.000000933    0.000000259
     41        1          -0.000002616   -0.000001837    0.000001285
     42        1           0.000001521   -0.000002564   -0.000001920
     43        1           0.000000154    0.000001956    0.000000256
     44        1           0.000000628    0.000000304   -0.000001353
     45        1           0.000001523   -0.000001072    0.000000469
     46        8          -0.000002833    0.000002273    0.000002858
     47        1           0.000004147   -0.000003463   -0.000001402
     48        1           0.000003105    0.000000230   -0.000009075
     49       20           0.000002906   -0.000000803    0.000019844
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000019844 RMS     0.000003449

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000013643 RMS     0.000002264
 Search for a local minimum.
 Step number  59 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59
 DE= -8.61D-08 DEPred=-4.44D-08 R= 1.94D+00
 Trust test= 1.94D+00 RLast= 1.18D-02 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00010   0.00070   0.00109   0.00226   0.00230
     Eigenvalues ---    0.00231   0.00251   0.00264   0.00341   0.00391
     Eigenvalues ---    0.00426   0.00863   0.01331   0.01447   0.01517
     Eigenvalues ---    0.01587   0.01785   0.01844   0.01874   0.01930
     Eigenvalues ---    0.01943   0.02024   0.02057   0.02188   0.02278
     Eigenvalues ---    0.02358   0.02521   0.03264   0.03759   0.03828
     Eigenvalues ---    0.03887   0.04011   0.04088   0.04106   0.04261
     Eigenvalues ---    0.04514   0.04794   0.05131   0.05314   0.05333
     Eigenvalues ---    0.05342   0.05342   0.05373   0.05394   0.05546
     Eigenvalues ---    0.05548   0.05568   0.05946   0.06634   0.08869
     Eigenvalues ---    0.09411   0.09451   0.09506   0.10740   0.11376
     Eigenvalues ---    0.12857   0.12871   0.12954   0.13298   0.15246
     Eigenvalues ---    0.15722   0.15978   0.15985   0.15994   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16006
     Eigenvalues ---    0.16007   0.16008   0.16011   0.16020   0.16029
     Eigenvalues ---    0.16058   0.16124   0.16386   0.17118   0.19427
     Eigenvalues ---    0.20395   0.21821   0.22197   0.22789   0.23342
     Eigenvalues ---    0.23415   0.23750   0.24062   0.24653   0.24922
     Eigenvalues ---    0.25211   0.27396   0.27445   0.28054   0.31939
     Eigenvalues ---    0.32000   0.32476   0.33711   0.33720   0.33778
     Eigenvalues ---    0.33795   0.33873   0.33908   0.34021   0.34024
     Eigenvalues ---    0.34094   0.34100   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34548   0.35724   0.36138   0.36245
     Eigenvalues ---    0.36326   0.36359   0.36411   0.38830   0.39275
     Eigenvalues ---    0.40342   0.42545   0.42601   0.43019   0.45357
     Eigenvalues ---    0.45446   0.45502   0.45581   0.45809   0.46663
     Eigenvalues ---    0.49048   0.49245   0.49703   0.52407   0.52937
     Eigenvalues ---    0.54325   0.54822   0.564421000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    59   58   57   56   55
 RFO step:  Lambda=-4.21213170D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.25937   -0.09936   -0.71939    0.69638   -0.13701
 Iteration  1 RMS(Cart)=  0.00055424 RMS(Int)=  0.00000021
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000019
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93575   0.00000  -0.00001   0.00000  -0.00001   2.93574
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07387   0.00000   0.00000   0.00000   0.00000   2.07388
    R5        2.84031   0.00000   0.00000  -0.00001  -0.00001   2.84030
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07599   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61985   0.00000   0.00000   0.00000   0.00000   2.61985
    R9        2.64870   0.00000  -0.00001   0.00001  -0.00001   2.64869
   R10        2.66958   0.00000   0.00002   0.00000   0.00002   2.66960
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04001
   R12        2.58347   0.00000   0.00000  -0.00001   0.00000   2.58347
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55059   0.00000   0.00000   0.00001   0.00000   2.55059
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60727   0.00000  -0.00004   0.00001  -0.00003   4.60723
   R17        2.93416   0.00000  -0.00001   0.00000  -0.00001   2.93415
   R18        2.07170   0.00000   0.00000   0.00000   0.00000   2.07171
   R19        2.06985   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07334   0.00000   0.00000   0.00000   0.00000   2.07334
   R21        2.84218   0.00000   0.00000   0.00000   0.00000   2.84219
   R22        2.07080   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07592   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61814   0.00000   0.00000   0.00000   0.00000   2.61814
   R25        2.64838   0.00000  -0.00002   0.00002   0.00000   2.64838
   R26        2.67196   0.00000   0.00002   0.00000   0.00002   2.67197
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58407   0.00000   0.00001  -0.00001   0.00000   2.58408
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54984   0.00000  -0.00002   0.00001  -0.00001   2.54984
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03902
   R32        4.60792   0.00001   0.00008   0.00002   0.00011   4.60803
   R33        2.91644   0.00000  -0.00001   0.00000  -0.00001   2.91643
   R34        2.07320   0.00000   0.00000   0.00000   0.00000   2.07320
   R35        2.07320   0.00000   0.00000   0.00000   0.00000   2.07320
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84528   0.00000   0.00000   0.00000   0.00000   2.84528
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07804
   R39        2.07812   0.00000   0.00000   0.00000   0.00000   2.07812
   R40        2.61896   0.00000   0.00000   0.00000   0.00000   2.61897
   R41        2.65043   0.00000  -0.00001   0.00001  -0.00001   2.65042
   R42        2.67370   0.00000  -0.00001   0.00000   0.00000   2.67370
   R43        2.03907   0.00000   0.00000   0.00000   0.00000   2.03908
   R44        2.58371   0.00000   0.00001   0.00000   0.00001   2.58372
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54938   0.00000  -0.00001   0.00001   0.00000   2.54938
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59973  -0.00001   0.00000  -0.00005  -0.00005   4.59968
   R49        1.85050   0.00000   0.00001   0.00000   0.00001   1.85051
   R50        1.84961   0.00001   0.00000   0.00002   0.00002   1.84963
   R51        4.51790   0.00001   0.00008   0.00003   0.00011   4.51800
    A1        1.91701   0.00000   0.00000   0.00000   0.00000   1.91702
    A2        1.94060   0.00000   0.00001   0.00000   0.00001   1.94061
    A3        1.95258   0.00000   0.00001   0.00000   0.00001   1.95258
    A4        1.88603   0.00000   0.00000   0.00000   0.00000   1.88603
    A5        1.87696   0.00000  -0.00001   0.00000  -0.00001   1.87695
    A6        1.88829   0.00000  -0.00001   0.00000  -0.00001   1.88829
    A7        1.96793   0.00000   0.00000  -0.00001  -0.00001   1.96792
    A8        1.91046   0.00000   0.00000   0.00000   0.00001   1.91047
    A9        1.91255   0.00000   0.00000   0.00001   0.00001   1.91256
   A10        1.89251   0.00000  -0.00002   0.00001  -0.00002   1.89250
   A11        1.92018   0.00000   0.00002  -0.00001   0.00001   1.92019
   A12        1.85677   0.00000   0.00000   0.00000   0.00000   1.85677
   A13        2.30541   0.00000  -0.00005   0.00002  -0.00003   2.30538
   A14        2.15136   0.00000   0.00005  -0.00003   0.00002   2.15138
   A15        1.82521   0.00000   0.00000   0.00001   0.00001   1.82522
   A16        1.92331   0.00000   0.00000   0.00000   0.00000   1.92331
   A17        2.22265   0.00000  -0.00001   0.00000  -0.00001   2.22264
   A18        2.13701   0.00000   0.00002   0.00000   0.00002   2.13702
   A19        1.90795   0.00000   0.00001  -0.00001   0.00000   1.90795
   A20        2.18348   0.00000   0.00001   0.00000   0.00001   2.18349
   A21        2.19171   0.00000  -0.00002   0.00001  -0.00001   2.19170
   A22        1.92190   0.00000   0.00000   0.00001   0.00001   1.92191
   A23        2.15883   0.00000   0.00000   0.00000  -0.00001   2.15882
   A24        2.20245   0.00000   0.00000  -0.00001   0.00000   2.20245
   A25        1.84636   0.00000   0.00000   0.00000  -0.00001   1.84636
   A26        2.17910   0.00000  -0.00009   0.00003  -0.00006   2.17904
   A27        2.24611   0.00000   0.00012  -0.00003   0.00009   2.24620
   A28        1.93981   0.00000   0.00001   0.00000   0.00001   1.93981
   A29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   A30        1.95069   0.00000   0.00000   0.00001   0.00001   1.95070
   A31        1.88709   0.00000   0.00000   0.00000   0.00000   1.88709
   A32        1.88771   0.00000  -0.00001   0.00000  -0.00001   1.88770
   A33        1.87888   0.00000   0.00000   0.00000   0.00000   1.87888
   A34        1.97584   0.00000   0.00003   0.00001   0.00004   1.97588
   A35        1.90728   0.00000   0.00000   0.00000   0.00000   1.90728
   A36        1.91252   0.00000  -0.00001   0.00001   0.00000   1.91252
   A37        1.89107   0.00000  -0.00002   0.00000  -0.00002   1.89106
   A38        1.91757   0.00000  -0.00001  -0.00002  -0.00003   1.91755
   A39        1.85555   0.00000   0.00000  -0.00001   0.00000   1.85554
   A40        2.29942   0.00001  -0.00003   0.00004   0.00001   2.29943
   A41        2.15822  -0.00001   0.00004  -0.00005  -0.00001   2.15821
   A42        1.82499   0.00000   0.00000   0.00000   0.00000   1.82499
   A43        1.92402   0.00000   0.00000   0.00000   0.00000   1.92402
   A44        2.22348   0.00000  -0.00003   0.00001  -0.00002   2.22346
   A45        2.13560   0.00000   0.00003  -0.00001   0.00002   2.13562
   A46        1.90832   0.00000   0.00001  -0.00001   0.00000   1.90832
   A47        2.18439   0.00000   0.00002  -0.00001   0.00001   2.18440
   A48        2.19043   0.00000  -0.00003   0.00002  -0.00001   2.19042
   A49        1.92209   0.00000  -0.00001   0.00002   0.00001   1.92210
   A50        2.15528   0.00000  -0.00001   0.00000  -0.00001   2.15527
   A51        2.20581   0.00000   0.00001  -0.00002   0.00000   2.20581
   A52        1.84535   0.00000   0.00000  -0.00001  -0.00001   1.84534
   A53        2.08432   0.00000  -0.00018   0.00004  -0.00014   2.08419
   A54        2.35216   0.00000   0.00018  -0.00003   0.00015   2.35231
   A55        1.94547   0.00000   0.00000   0.00000   0.00000   1.94547
   A56        1.94525   0.00000   0.00000   0.00000   0.00001   1.94525
   A57        1.91748   0.00000   0.00001   0.00000   0.00000   1.91749
   A58        1.89834   0.00000  -0.00001   0.00000  -0.00001   1.89833
   A59        1.87637   0.00000   0.00000   0.00000   0.00001   1.87638
   A60        1.87841   0.00000  -0.00001  -0.00001  -0.00002   1.87840
   A61        1.97168   0.00000   0.00000   0.00000   0.00000   1.97168
   A62        1.90898   0.00000   0.00000   0.00000  -0.00001   1.90897
   A63        1.90810   0.00000   0.00001   0.00001   0.00002   1.90812
   A64        1.90767   0.00000  -0.00001  -0.00001  -0.00002   1.90765
   A65        1.90731   0.00000   0.00000   0.00000   0.00000   1.90731
   A66        1.85655   0.00000   0.00000   0.00000   0.00000   1.85656
   A67        2.30715   0.00000   0.00001   0.00000   0.00001   2.30716
   A68        2.15123   0.00000  -0.00001  -0.00001  -0.00002   2.15120
   A69        1.82481   0.00000   0.00001   0.00000   0.00001   1.82482
   A70        1.92309   0.00000   0.00000   0.00000   0.00000   1.92309
   A71        2.22244   0.00000  -0.00001   0.00000   0.00000   2.22244
   A72        2.13758   0.00000   0.00001   0.00000   0.00000   2.13758
   A73        1.90864   0.00000  -0.00001  -0.00001  -0.00001   1.90863
   A74        2.18435   0.00000   0.00002   0.00000   0.00002   2.18437
   A75        2.19019   0.00000  -0.00001   0.00001   0.00000   2.19018
   A76        1.92197   0.00000   0.00000   0.00001   0.00001   1.92198
   A77        2.15561   0.00000  -0.00001  -0.00001  -0.00002   2.15558
   A78        2.20561   0.00000   0.00001   0.00000   0.00001   2.20562
   A79        1.84627   0.00000   0.00000  -0.00001  -0.00001   1.84626
   A80        2.07330  -0.00001   0.00003  -0.00001   0.00002   2.07332
   A81        2.36353   0.00001  -0.00003   0.00002  -0.00001   2.36352
   A82        1.89706   0.00000  -0.00004   0.00002  -0.00002   1.89704
   A83        2.15984   0.00000  -0.00019  -0.00002  -0.00022   2.15962
   A84        2.22425   0.00001   0.00024   0.00002   0.00026   2.22451
   A85        1.81717   0.00000  -0.00013  -0.00003  -0.00016   1.81701
   A86        1.86330   0.00000  -0.00005   0.00002  -0.00003   1.86327
   A87        1.83896   0.00000   0.00017   0.00006   0.00023   1.83919
   A88        1.96726   0.00000   0.00004   0.00002   0.00006   1.96732
   A89        1.96707   0.00001   0.00028   0.00011   0.00039   1.96746
   A90        1.99263  -0.00001  -0.00030  -0.00016  -0.00046   1.99217
    D1        3.12622   0.00000  -0.00003   0.00001  -0.00002   3.12620
    D2        1.01807   0.00000   0.00000   0.00001   0.00001   1.01807
    D3       -1.01195   0.00000   0.00000   0.00000   0.00000  -1.01195
    D4        1.03950   0.00000  -0.00003   0.00001  -0.00002   1.03949
    D5       -1.06865   0.00000   0.00000   0.00001   0.00001  -1.06864
    D6       -3.09866   0.00000   0.00000   0.00000   0.00000  -3.09866
    D7       -1.07396   0.00000  -0.00003   0.00001  -0.00002  -1.07398
    D8        3.10107   0.00000  -0.00001   0.00001   0.00000   3.10107
    D9        1.07106   0.00000  -0.00001   0.00000   0.00000   1.07105
   D10       -1.81759   0.00000  -0.00034   0.00001  -0.00034  -1.81792
   D11        1.26266   0.00000  -0.00033   0.00000  -0.00033   1.26232
   D12        0.30078   0.00000  -0.00035   0.00001  -0.00035   0.30044
   D13       -2.90216   0.00000  -0.00035   0.00000  -0.00034  -2.90250
   D14        2.32484   0.00000  -0.00036   0.00001  -0.00035   2.32449
   D15       -0.87810   0.00000  -0.00035   0.00000  -0.00035  -0.87845
   D16        3.08185   0.00000  -0.00001  -0.00001  -0.00001   3.08183
   D17       -0.08187   0.00000   0.00003   0.00001   0.00005  -0.08182
   D18       -0.00675   0.00000  -0.00001   0.00000  -0.00002  -0.00677
   D19        3.11271   0.00000   0.00003   0.00002   0.00005   3.11276
   D20       -3.09180   0.00000   0.00001  -0.00002  -0.00001  -3.09181
   D21        0.06008   0.00000  -0.00001   0.00001  -0.00001   0.06008
   D22        0.00276   0.00000   0.00001  -0.00002  -0.00001   0.00275
   D23       -3.12854   0.00000  -0.00001   0.00000  -0.00001  -3.12854
   D24        0.00827   0.00000   0.00001   0.00002   0.00003   0.00831
   D25       -2.98197   0.00000  -0.00019   0.00006  -0.00013  -2.98210
   D26       -3.11248   0.00000  -0.00002   0.00000  -0.00002  -3.11250
   D27        0.18046   0.00000  -0.00023   0.00004  -0.00019   0.18027
   D28        0.00238   0.00000   0.00000   0.00003   0.00003   0.00242
   D29       -3.13597   0.00000  -0.00003   0.00002  -0.00001  -3.13598
   D30        3.13362   0.00000   0.00002   0.00001   0.00003   3.13365
   D31       -0.00473   0.00000  -0.00001   0.00000  -0.00001  -0.00475
   D32       -0.00640   0.00000  -0.00001  -0.00003  -0.00004  -0.00644
   D33        2.97600   0.00000   0.00018  -0.00007   0.00012   2.97612
   D34        3.13185   0.00000   0.00002  -0.00002   0.00001   3.13186
   D35       -0.16893   0.00000   0.00021  -0.00005   0.00016  -0.16877
   D36        0.78109   0.00000   0.00008   0.00000   0.00007   0.78117
   D37        2.86579   0.00001   0.00004   0.00001   0.00005   2.86584
   D38       -1.29248  -0.00001  -0.00025  -0.00014  -0.00039  -1.29287
   D39       -2.17353   0.00000  -0.00015   0.00004  -0.00012  -2.17365
   D40       -0.08883   0.00001  -0.00020   0.00005  -0.00014  -0.08898
   D41        2.03608  -0.00001  -0.00048  -0.00010  -0.00058   2.03550
   D42       -1.04106   0.00000   0.00001  -0.00001   0.00000  -1.04106
   D43        1.06826   0.00000   0.00001   0.00000   0.00001   1.06827
   D44        3.09497   0.00000   0.00001  -0.00001   0.00000   3.09497
   D45       -3.12888   0.00000   0.00001  -0.00001   0.00000  -3.12888
   D46       -1.01956   0.00000   0.00000   0.00000   0.00000  -1.01956
   D47        1.00714   0.00000   0.00000   0.00000   0.00000   1.00715
   D48        1.06980   0.00000   0.00001  -0.00001  -0.00001   1.06980
   D49       -3.10406   0.00000   0.00001   0.00000   0.00000  -3.10406
   D50       -1.07736   0.00000   0.00001  -0.00001   0.00000  -1.07736
   D51        1.70250   0.00000   0.00030   0.00009   0.00040   1.70290
   D52       -1.39740   0.00000   0.00023   0.00002   0.00026  -1.39714
   D53       -0.41596   0.00000   0.00029   0.00008   0.00038  -0.41558
   D54        2.76732   0.00000   0.00023   0.00002   0.00024   2.76756
   D55       -2.43632   0.00000   0.00031   0.00010   0.00041  -2.43591
   D56        0.74696   0.00000   0.00024   0.00003   0.00027   0.74723
   D57       -3.10602   0.00000  -0.00008  -0.00003  -0.00010  -3.10612
   D58        0.02145   0.00000  -0.00009  -0.00004  -0.00013   0.02132
   D59       -0.00028   0.00000  -0.00002   0.00003   0.00002  -0.00026
   D60        3.12719   0.00000  -0.00003   0.00002  -0.00001   3.12718
   D61        3.11056   0.00000   0.00006   0.00003   0.00010   3.11066
   D62       -0.03984   0.00000   0.00001   0.00004   0.00005  -0.03978
   D63        0.00110   0.00000   0.00001  -0.00002  -0.00001   0.00110
   D64        3.13389   0.00000  -0.00004  -0.00001  -0.00005   3.13383
   D65       -0.00064   0.00000   0.00001  -0.00003  -0.00002  -0.00066
   D66        3.09308   0.00000   0.00009  -0.00005   0.00004   3.09312
   D67       -3.12895   0.00000   0.00003  -0.00002   0.00001  -3.12895
   D68       -0.03523   0.00000   0.00010  -0.00004   0.00006  -0.03517
   D69       -0.00158   0.00000  -0.00001   0.00000  -0.00001  -0.00158
   D70        3.14064   0.00000  -0.00003   0.00001  -0.00002   3.14062
   D71       -3.13433   0.00000   0.00005  -0.00001   0.00004  -3.13429
   D72        0.00790   0.00000   0.00002   0.00001   0.00003   0.00792
   D73        0.00135   0.00000  -0.00001   0.00002   0.00001   0.00136
   D74       -3.08151   0.00000  -0.00008   0.00004  -0.00004  -3.08155
   D75       -3.14090   0.00000   0.00002   0.00001   0.00003  -3.14087
   D76        0.05943   0.00000  -0.00005   0.00002  -0.00003   0.05941
   D77       -0.08974   0.00000   0.00030  -0.00003   0.00027  -0.08947
   D78       -2.10238   0.00000   0.00041  -0.00004   0.00037  -2.10201
   D79        1.89409   0.00001   0.00055   0.00007   0.00062   1.89471
   D80        2.98693   0.00000   0.00038  -0.00004   0.00034   2.98727
   D81        0.97429   0.00000   0.00050  -0.00006   0.00044   0.97473
   D82       -1.31243   0.00000   0.00064   0.00005   0.00069  -1.31174
   D83       -1.06382   0.00000   0.00002   0.00002   0.00004  -1.06378
   D84        3.09042   0.00000   0.00004   0.00003   0.00007   3.09049
   D85        1.06404   0.00000   0.00003   0.00003   0.00006   1.06409
   D86        1.06084   0.00000   0.00002   0.00002   0.00004   1.06088
   D87       -1.06810   0.00000   0.00003   0.00003   0.00006  -1.06804
   D88       -3.09449   0.00000   0.00003   0.00003   0.00005  -3.09443
   D89        3.14131   0.00000   0.00001   0.00001   0.00003   3.14133
   D90        1.01236   0.00000   0.00003   0.00003   0.00005   1.01242
   D91       -1.01402   0.00000   0.00002   0.00002   0.00004  -1.01398
   D92        0.06136   0.00000  -0.00032  -0.00023  -0.00055   0.06081
   D93       -3.08349   0.00000  -0.00030  -0.00018  -0.00047  -3.08397
   D94        2.19104   0.00000  -0.00032  -0.00024  -0.00057   2.19047
   D95       -0.95382   0.00000  -0.00031  -0.00019  -0.00049  -0.95431
   D96       -2.06693   0.00000  -0.00033  -0.00024  -0.00058  -2.06751
   D97        1.07139   0.00000  -0.00031  -0.00019  -0.00050   1.07089
   D98        3.13923   0.00000   0.00002   0.00003   0.00005   3.13928
   D99        0.01016   0.00000   0.00005   0.00006   0.00011   0.01027
   D100       0.00046   0.00000   0.00001  -0.00002  -0.00002   0.00044
   D101      -3.12861   0.00000   0.00003   0.00001   0.00004  -3.12857
   D102      -3.13952   0.00000  -0.00003  -0.00002  -0.00005  -3.13957
   D103       0.00058   0.00000  -0.00003  -0.00003  -0.00006   0.00052
   D104      -0.00042   0.00000  -0.00001   0.00002   0.00001  -0.00041
   D105       3.13967   0.00000  -0.00001   0.00001   0.00000   3.13967
   D106      -0.00033   0.00000   0.00000   0.00002   0.00002  -0.00031
   D107       3.12948   0.00000   0.00001   0.00000   0.00000   3.12948
   D108       3.12946   0.00000  -0.00002  -0.00002  -0.00004   3.12942
   D109      -0.02392   0.00000  -0.00002  -0.00003  -0.00005  -0.02397
   D110       0.00024   0.00000   0.00001  -0.00001   0.00000   0.00024
   D111      -3.13988   0.00000   0.00003   0.00000   0.00003  -3.13985
   D112      -3.13985   0.00000   0.00002   0.00000   0.00001  -3.13984
   D113       0.00321   0.00000   0.00004   0.00000   0.00004   0.00325
   D114       0.00005   0.00000  -0.00001   0.00000  -0.00001   0.00004
   D115      -3.12682   0.00000  -0.00001   0.00002   0.00001  -3.12682
   D116       3.14012   0.00000  -0.00003  -0.00001  -0.00004   3.14008
   D117       0.01325   0.00000  -0.00004   0.00001  -0.00003   0.01322
   D118      -1.08284   0.00000   0.00028   0.00001   0.00029  -1.08255
   D119       0.90187   0.00000   0.00012  -0.00001   0.00011   0.90198
   D120      -3.10750   0.00000   0.00027   0.00001   0.00029  -3.10722
   D121       2.04259   0.00000   0.00029  -0.00002   0.00027   2.04286
   D122      -2.25589   0.00000   0.00013  -0.00003   0.00009  -2.25580
   D123       0.01792   0.00000   0.00028  -0.00001   0.00027   0.01819
   D124      -0.41939   0.00000   0.00059  -0.00037   0.00022  -0.41917
   D125      -2.38989   0.00000   0.00052  -0.00042   0.00010  -2.38980
   D126       1.61938   0.00000   0.00048  -0.00039   0.00008   1.61947
   D127       2.64586   0.00000   0.00080  -0.00022   0.00058   2.64644
   D128       0.67536   0.00000   0.00072  -0.00027   0.00045   0.67581
   D129      -1.59855   0.00000   0.00068  -0.00024   0.00044  -1.59811
         Item               Value     Threshold  Converged?
 Maximum Force            0.000014     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003427     0.001800     NO 
 RMS     Displacement     0.000554     0.001200     YES
 Predicted change in Energy=-1.296204D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341406   -3.176317    1.615509
      3          6           0       -2.087830   -2.776307    0.889135
      4          6           0       -1.841711   -1.816173   -0.080185
      5          7           0       -0.830875   -3.334004    1.160427
      6          6           0        0.112752   -2.721807    0.383396
      7          7           0       -0.464085   -1.778541   -0.390707
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.699775    3.817397    1.347695
     10          6           0       -1.712984    3.288256    0.343538
     11          6           0       -1.362726    1.996115   -0.013100
     12          7           0       -0.881290    4.106013   -0.433414
     13          6           0       -0.077569    3.322541   -1.214492
     14          7           0       -0.338734    2.018282   -0.987880
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873348   -0.030164    1.068907
     17          6           0        4.864889   -0.168780   -0.040507
     18          6           0        3.488496   -0.009926   -0.072415
     19          7           0        5.210258   -0.515290   -1.354956
     20          6           0        4.080664   -0.557748   -2.124096
     21          7           0        2.999003   -0.253977   -1.377277
     22          1           0       -4.321255   -2.952636    3.553895
     23          1           0       -3.328800   -1.553474    3.103082
     24          1           0       -2.559636   -3.047993    3.679639
     25          1           0       -4.202241   -2.786807    1.061105
     26          1           0       -3.442656   -4.270208    1.616540
     27          1           0       -2.563614   -1.181350   -0.571341
     28          1           0       -0.655093   -4.081443    1.823304
     29          1           0        1.161158   -2.976681    0.402591
     30          1           0       -1.550229    3.347271    3.163790
     31          1           0       -2.812589    4.573075    3.392788
     32          1           0       -1.302330    5.005715    2.577777
     33          1           0       -3.460353    3.048089    1.522367
     34          1           0       -3.228602    4.684959    0.930019
     35          1           0       -1.770339    1.075910    0.375396
     36          1           0       -0.883578    5.120436   -0.421877
     37          1           0        0.652102    3.718878   -1.903513
     38          1           0        4.673910    1.227012    2.412612
     39          1           0        4.543080   -0.520291    2.746456
     40          1           0        6.002370    0.369307    3.202334
     41          1           0        6.460066   -0.957127    1.144675
     42          1           0        6.585925    0.767786    0.814289
     43          1           0        2.842815    0.269332    0.745768
     44          1           0        6.152491   -0.703118   -1.681272
     45          1           0        4.084331   -0.803551   -3.174776
     46          8           0       -0.047111   -0.602567   -4.023161
     47          1           0       -0.323153   -1.494930   -4.317124
     48          1           0       -0.143833    0.018692   -4.773293
     49         20           0        0.604730   -0.085448   -1.781793
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553526   0.000000
     3  C    2.545334   1.503024   0.000000
     4  C    3.609972   2.640919   1.386366   0.000000
     5  N    3.264778   2.556312   1.401628   2.205610   0.000000
     6  C    4.414000   3.695388   2.258606   2.203408   1.367112
     7  N    4.615212   3.775931   2.295665   1.412690   2.227109
     8  C    6.995964   7.575631   7.215948   6.638571   7.793402
     9  C    6.727368   7.028191   6.637898   5.874711   7.393943
    10  C    6.745271   6.786779   6.100582   5.123603   6.730509
    11  C    5.932672   5.772486   4.910785   3.842846   5.483630
    12  N    8.012327   7.955036   7.111343   6.009948   7.608990
    13  C    8.061591   7.803633   6.757391   5.550246   7.107552
    14  N    6.896649   6.540454   5.437886   4.217333   5.788298
    15  C    9.117364   9.274991   8.076496   7.789808   7.167713
    16  C    9.827692   9.752371   8.423418   8.002023   7.474646
    17  C    9.160027   8.895558   7.483564   6.906081   6.625905
    18  C    8.006585   7.715094   6.298638   5.627939   5.588055
    19  N    9.901796   9.435873   7.963054   7.283379   7.125139
    20  C    9.334513   8.713707   7.214699   6.390285   6.528316
    21  N    8.142934   7.595896   6.113480   5.249326   5.531228
    22  H    1.095149   2.183456   3.481412   4.543811   4.249339
    23  H    1.096356   2.201512   2.817249   3.523298   3.630954
    24  H    1.097448   2.210943   2.843120   4.021078   3.068688
    25  H    2.178904   1.095499   2.121419   2.795849   3.416928
    26  H    2.182719   1.098567   2.143925   3.385880   2.811746
    27  H    4.015803   3.060583   2.214328   1.079527   3.261184
    28  H    3.327370   2.842308   2.151462   3.187912   1.014382
    29  H    5.283422   4.667345   3.291321   3.255314   2.161063
    30  H    6.270210   6.939934   6.554485   6.104874   7.012158
    31  H    7.250684   7.968152   7.797882   7.336664   8.451776
    32  H    7.947514   8.487016   8.001773   7.341243   8.472429
    33  H    5.904707   6.226240   6.017341   5.371147   6.912038
    34  H    7.642147   7.891913   7.548081   6.723742   8.372930
    35  H    4.874953   4.699741   3.899269   2.928616   4.576703
    36  H    8.879031   8.889768   8.094907   7.010800   8.601396
    37  H    9.034603   8.710645   7.582449   6.338803   7.831354
    38  H    8.966015   9.179868   8.004291   7.611066   7.257651
    39  H    8.214487   8.396347   7.246255   7.101744   6.269917
    40  H    9.860445  10.119072   8.983157   8.779571   8.035990
    41  H   10.173414  10.060584   8.743068   8.435505   7.668613
    42  H   10.778973  10.712134   9.370178   8.860135   8.482537
    43  H    7.260602   7.132570   5.797218   5.193873   5.162556
    44  H   10.833355  10.349858   8.877387   8.228587   7.985250
    45  H    9.912193   9.149777   7.648706   6.761647   7.025413
    46  O    8.106556   7.019343   5.746332   4.498944   5.911398
    47  H    8.084294   6.865351   5.644567   4.512302   5.800305
    48  H    8.900602   7.826196   6.607135   5.317404   6.849937
    49  Ca   6.787884   6.055338   4.650210   3.446151   4.612021
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349714   0.000000
     8  C    7.619580   6.921178   0.000000
     9  C    7.183410   6.271752   1.552684   0.000000
    10  C    6.281382   5.269847   2.552169   1.504021   0.000000
    11  C    4.959136   3.898483   3.567296   2.637524   1.385460
    12  N    6.947980   5.899479   3.345045   2.561745   1.401462
    13  C    6.254887   5.181607   4.470766   3.699412   2.259029
    14  N    4.955066   3.845542   4.616998   3.777068   2.296534
    15  C    6.274574   6.678814   8.270198   8.747932   7.847657
    16  C    6.395258   6.734267   9.129296   9.401057   8.312069
    17  C    5.411141   5.577807   8.627516   8.662612   7.440900
    18  C    4.354045   4.341912   7.490984   7.413488   6.173039
    19  N    5.820237   5.892687   9.561092   9.415154   8.079797
    20  C    5.168656   5.014950   9.139496   8.784622   7.378843
    21  N    4.185762   3.910320   7.873654   7.515160   6.140964
    22  H    5.455801   5.640580   7.562130   7.302730   7.487203
    23  H    4.539380   4.523694   5.916684   5.685360   5.802438
    24  H    4.255969   4.750848   7.340162   7.251978   7.210717
    25  H    4.368373   4.134993   7.501395   6.779016   6.604369
    26  H    4.069289   4.371422   8.661024   8.126101   7.857651
    27  H    3.232254   2.190271   6.326421   5.356185   4.640900
    28  H    2.124036   3.200263   8.451411   8.173042   7.590870
    29  H    1.079113   2.169395   8.197112   7.871437   6.893011
    30  H    6.879666   6.331516   1.096300   2.200153   2.825560
    31  H    8.416018   7.757147   1.095314   2.183158   3.486806
    32  H    8.156737   7.452562   1.097165   2.208631   2.847828
    33  H    6.881572   5.994483   2.176048   1.095821   2.121465
    34  H    8.143932   7.152881   2.181923   1.098533   2.142858
    35  H    4.238957   3.231270   3.910941   3.053681   2.213318
    36  H    7.946189   6.911789   3.454429   2.850941   2.151897
    37  H    6.855894   5.809998   5.358879   4.670667   3.290639
    38  H    6.365144   6.579585   7.357226   7.887672   7.022977
    39  H    5.482566   6.041249   8.110404   8.557513   7.708267
    40  H    7.224195   7.703132   8.931212   9.542345   8.730387
    41  H    6.631896   7.139747  10.072581  10.331504   9.244665
    42  H    7.366472   7.591999   9.481888   9.788201   8.685981
    43  H    4.065892   4.052277   6.575590   6.608433   5.480054
    44  H    6.694506   6.826506  10.513776  10.390973   9.049675
    45  H    5.666898   5.421230   9.860085   9.371766   7.920244
    46  O    4.892288   3.840770   8.505926   7.444381   6.081258
    47  H    4.877513   3.939169   9.205736   8.121535   6.821456
    48  H    5.845307   4.747597   8.776779   7.643919   6.271702
    49  Ca   3.446807   2.438042   6.749513   5.995469   4.612017
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204567   0.000000
    13  C    2.203265   1.367435   0.000000
    14  N    1.413948   2.227200   1.349315   0.000000
    15  C    7.236075   7.757456   7.121504   6.761291   0.000000
    16  C    7.591924   8.061642   7.201941   6.856856   1.543309
    17  C    6.593232   7.172643   6.164045   5.723500   2.542116
    18  C    5.249959   6.013843   5.012633   4.427120   3.065000
    19  N    7.163230   7.701470   6.535273   6.111060   3.872919
    20  C    6.372521   7.016414   5.759767   5.240038   4.775347
    21  N    5.093975   5.912450   4.720517   4.056511   4.447900
    22  H    6.779858   8.806618   8.951214   7.822929  10.141926
    23  H    5.116211   7.108228   7.279249   6.199508   8.774955
    24  H    6.364899   8.421036   8.408143   7.237768   8.558348
    25  H    5.665078   7.795721   7.714622   6.497223  10.009684
    26  H    6.800635   8.995776   8.774303   7.480805   9.824781
    27  H    3.442390   5.550265   5.184505   3.919342   8.477148
    28  H    6.388258   8.495786   8.023759   6.723800   7.347579
    29  H    5.592091   7.418561   6.620392   5.397475   5.591354
    30  H    3.457370   3.736716   4.619382   4.524411   7.474364
    31  H    4.510310   4.311367   5.501927   5.642445   9.163983
    32  H    3.971647   3.170806   4.326016   4.750493   8.061213
    33  H    2.804344   3.405267   4.359925   4.135982   9.163020
    34  H    3.406002   2.775608   4.047730   4.375025   9.652134
    35  H    1.078821   3.259771   3.231186   2.189995   7.337214
    36  H    3.187172   1.014491   2.123750   3.200090   8.302551
    37  H    3.255934   2.159248   1.079005   2.170753   7.182024
    38  H    6.551074   6.873774   6.334325   6.108688   1.097090
    39  H    6.987560   7.806283   7.197698   6.649942   1.097090
    40  H    8.199400   8.635185   8.074379   7.777314   1.094530
    41  H    8.441455   9.056559   8.162223   7.721692   2.171896
    42  H    8.085445   8.274046   7.419224   7.263778   2.171296
    43  H    4.609147   5.475358   4.657611   4.023259   2.921896
    44  H    8.157644   8.611560   7.432191   7.072681   4.332517
    45  H    6.892369   7.501751   6.179705   5.684079   5.826907
    46  O    4.956267   5.979370   4.826595   4.020799   8.384739
    47  H    5.638504   6.838515   5.735387   4.840120   8.918847
    48  H    5.296730   6.007045   4.856427   4.285522   8.993088
    49  Ca   3.366312   4.647012   3.521611   2.438462   6.267372
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505658   0.000000
    18  C    2.643964   1.385897   0.000000
    19  N    2.559326   1.402542   2.205623   0.000000
    20  C    3.699639   2.260010   2.204579   1.367246   0.000000
    21  N    3.780974   2.296898   1.414860   2.226753   1.349076
    22  H   10.892471  10.249625   9.099553  10.994873  10.419565
    23  H    9.546615   8.884597   7.677359   9.688522   9.122227
    24  H    9.329438   8.789364   7.738711   9.598593   9.163965
    25  H   10.445891   9.501603   8.254900   9.979594   9.149904
    26  H   10.250161   9.411845   8.309238   9.889496   9.185591
    27  H    8.671676   7.515965   6.184593   7.841606   6.851742
    28  H    7.720266   7.018042   6.110673   7.564465   7.101112
    29  H    5.597381   4.668861   3.800495   5.053972   4.556194
    30  H    8.420516   7.986480   6.865314   9.002368   8.655511
    31  H   10.101274   9.654863   8.527321  10.620669  10.211675
    32  H    8.895343   8.465542   7.425105   9.400090   9.057392
    33  H    9.838660   9.060931   7.757659   9.805924   9.119522
    34  H   10.251691   9.487112   8.256284  10.172417   9.499419
    35  H    7.754374   6.763762   5.388406   7.365784   6.568907
    36  H    8.625959   7.820877   6.749649   8.352657   7.731948
    37  H    7.081809   6.027624   5.030113   6.245469   5.485730
    38  H    2.196517   2.828870   3.018374   4.185434   4.911113
    39  H    2.196362   2.827417   3.052647   4.155326   4.892598
    40  H    2.174335   3.478422   4.145764   4.709442   5.737878
    41  H    1.099654   2.137928   3.347944   2.829381   4.062748
    42  H    1.099692   2.137709   3.314385   2.871301   4.082582
    43  H    3.062392   2.213358   1.079032   3.260899   3.233025
    44  H    2.845044   2.153032   3.188387   1.014674   2.123604
    45  H    4.669856   3.291784   3.257223   2.159294   1.079055
    46  O    7.829983   6.338568   5.334804   5.896343   4.543895
    47  H    8.339754   6.853021   5.895037   6.352383   5.008122
    48  H    8.386904   6.893599   5.940782   6.374673   5.019652
    49  Ca   5.990649   4.603039   3.353175   4.645196   3.524537
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229594   0.000000
    23  H    7.861514   1.773656   0.000000
    24  H    8.017318   1.768674   1.776969   0.000000
    25  H    8.013667   2.501133   2.540410   3.102111   0.000000
    26  H    8.160149   2.502254   3.098938   2.555369   1.756689
    27  H    5.696689   4.821237   3.771654   4.642758   2.815577
    28  H    6.184305   4.208313   3.895789   2.853293   3.852180
    29  H    3.736137   6.323618   5.429355   4.958672   5.407009
    30  H    7.367889   6.893446   5.213856   6.494952   7.005809
    31  H    8.934683   7.677132   6.155079   7.630658   7.844472
    32  H    7.861824   8.567500   6.885163   8.225395   8.451815
    33  H    7.812481   6.393509   4.867273   6.528961   5.899930
    34  H    8.276459   8.149324   6.606837   8.234469   7.536077
    35  H    5.252342   5.730551   4.096673   5.342994   4.615726
    36  H    6.698622   9.633218   7.933821   9.292730   8.702716
    37  H    4.644185   9.951215   8.289226   9.342237   8.641617
    38  H    4.400216   9.984237   8.500072   8.497364   9.834804
    39  H    4.411379   9.227389   7.947399   7.596623   9.190111
    40  H    5.511944  10.850629   9.527732   9.231127  10.894036
    41  H    4.339771  11.226009  10.000645   9.599624  10.818480
    42  H    4.325849  11.845403  10.436887  10.315604  11.361364
    43  H    2.192160   8.342096   6.853349   6.985608   7.685847
    44  H    3.199785  11.923367  10.654015  10.494711  10.912510
    45  H    2.170477  10.979411   9.743120   9.806264   9.515423
    46  O    4.049819   9.011266   7.902978   8.463216   6.919955
    47  H    4.606451   8.947775   8.006048   8.447608   6.755858
    48  H    4.635159   9.778635   8.640197   9.310893   7.640792
    49  Ca   2.434046   7.807411   6.441255   6.972598   6.203739
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885947   0.000000
    28  H    2.801588   4.217502   0.000000
    29  H    4.933760   4.248021   2.556891   0.000000
    30  H    8.000078   5.957059   7.601576   7.414054   0.000000
    31  H    9.041886   6.992118   9.056421   9.040506   1.774427
    32  H    9.568057   7.056029   9.141367   8.632430   1.776317
    33  H    7.318924   4.803739   7.667482   7.675292   2.536208
    34  H    8.983994   6.091788   9.179909   8.845841   3.097754
    35  H    5.737426   2.573095   5.471609   5.001791   3.603147
    36  H    9.944256   6.523601   9.474578   8.391900   4.055311
    37  H    9.642786   6.010636   8.743165   7.099843   5.537681
    38  H    9.835233   8.190601   7.544882   5.835293   6.618132
    39  H    8.894412   7.870825   6.368282   4.792176   7.229151
    40  H   10.641822   9.487953   8.126051   6.517019   8.118591
    41  H   10.452898   9.188133   7.800473   5.719066   9.315014
    42  H   11.251553   9.456912   8.772997   6.604440   8.852734
    43  H    7.802104   5.750542   5.685569   3.671831   5.883823
    44  H   10.754838   8.799497   8.368891   5.867281   9.960531
    45  H    9.572354   7.149530   7.628074   5.105388   9.442192
    46  O    7.535752   4.310782   6.830328   5.165619   8.337436
    47  H    7.255469   4.375944   6.671214   5.164734   8.995371
    48  H    8.372984   4.995182   7.783803   6.120869   8.720933
    49  Ca   6.741084   3.564351   5.527373   3.666112   6.394231
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769831   0.000000
    33  H    2.498731   3.098911   0.000000
    34  H    2.500163   2.555096   1.756112   0.000000
    35  H    4.735092   4.529114   2.839221   3.931841   0.000000
    36  H    4.309566   3.030914   3.835945   2.741606   4.216655
    37  H    6.386277   5.055464   5.394338   4.901232   4.248168
    38  H    8.258605   7.072576   8.383024   8.752439   6.760283
    39  H    8.970284   8.045745   8.847975   9.528542   6.930299
    40  H    9.767879   8.674388   9.977038  10.440264   8.300957
    41  H   11.028113   9.892626  10.705097  11.213809   8.512614
    42  H   10.462359   9.126583  10.326125  10.567998   8.373454
    43  H    7.583701   6.555288   6.932137   7.509582   4.697759
    44  H   11.573978  10.310414  10.804704  11.129022   8.376519
    45  H   10.936567   9.790585   9.686100  10.022578   7.100229
    46  O    9.456820   8.752187   7.465279   7.912889   5.013393
    47  H   10.122288   9.526638   8.036212   8.611921   5.542861
    48  H    9.723659   8.958278   7.733814   7.988593   5.502021
    49  Ca   7.756042   6.968691   6.104213   6.693664   3.412209
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553022   0.000000
    38  H    7.353826   6.404161   0.000000
    39  H    8.444214   7.398140   1.783714   0.000000
    40  H    9.117259   8.118785   1.767519   1.768824   0.000000
    41  H    9.660226   8.055366   3.093296   2.536013   2.490556
    42  H    8.733106   7.162797   2.534034   3.092835   2.490398
    43  H    6.227568   4.870039   2.654888   2.741744   4.003436
    44  H    9.219877   7.061001   4.761459   4.714701   5.002223
    45  H    8.206838   5.817961   5.974085   5.945727   6.761804
    46  O    6.813346   4.863815   8.188686   8.179507   9.473570
    47  H    7.697408   5.827559   8.813000   8.632746  10.001493
    48  H    6.746098   4.749793   8.735441   8.877178  10.075186
    49  Ca   5.582621   3.806568   5.989475   6.017036   7.360899
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760772   0.000000
    43  H    3.840291   3.776774   0.000000
    44  H    2.853962   2.929035   4.217836   0.000000
    45  H    4.932074   4.963840   4.250071   2.553023   0.000000
    46  O    8.317187   8.323218   5.643985   6.627942   4.222436
    47  H    8.725396   8.898688   6.226464   7.036238   4.605310
    48  H    8.921101   8.779058   6.280360   7.051617   4.594422
    49  Ca   6.603711   6.575891   3.394621   5.582945   3.816241
                   46         47         48         49
    46  O    0.000000
    47  H    0.979248   0.000000
    48  H    0.978782   1.591005   0.000000
    49  Ca   2.390825   3.045573   3.085493   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.264201   -3.189618   -1.962980
      2          6           0        3.850492   -3.603675   -0.523937
      3          6           0        2.496144   -3.080509   -0.135196
      4          6           0        2.104612   -2.038119    0.690719
      5          7           0        1.297774   -3.585415   -0.658207
      6          6           0        0.248024   -2.864626   -0.160733
      7          7           0        0.698871   -1.899927    0.668616
      8          6           0        3.373179    3.740105   -2.321504
      9          6           0        3.670174    3.415424   -0.832476
     10          6           0        2.444329    3.019343   -0.056266
     11          6           0        1.929611    1.779304    0.285596
     12          7           0        1.518072    3.938489    0.454922
     13          6           0        0.502668    3.262185    1.072535
     14          7           0        0.714091    1.931997    0.991601
     15          6           0       -4.030765    0.257265   -3.524666
     16          6           0       -4.993646    0.087681   -2.330553
     17          6           0       -4.278436   -0.023882   -1.010313
     18          6           0       -2.938080    0.059280   -0.667908
     19          7           0       -4.939418   -0.250943    0.205692
     20          6           0       -4.021831   -0.299082    1.218154
     21          7           0       -2.778999   -0.113430    0.727331
     22          1           0        5.261333   -3.581333   -2.190223
     23          1           0        4.295511   -2.098742   -2.067889
     24          1           0        3.573040   -3.586651   -2.717336
     25          1           0        4.587416   -3.222729    0.191563
     26          1           0        3.870214   -4.698524   -0.435815
     27          1           0        2.738804   -1.409867    1.297744
     28          1           0        1.224934   -4.369361   -1.297812
     29          1           0       -0.783746   -3.060873   -0.408568
     30          1           0        2.935821    2.875894   -2.835051
     31          1           0        4.302033    4.008172   -2.836368
     32          1           0        2.680567    4.584898   -2.423406
     33          1           0        4.393087    2.593647   -0.778583
     34          1           0        4.150506    4.280739   -0.355731
     35          1           0        2.347913    0.811115    0.058687
     36          1           0        1.596015    4.947457    0.383503
     37          1           0       -0.334788    3.749440    1.547407
     38          1           0       -3.431227    1.171192   -3.430342
     39          1           0       -3.353719   -0.600800   -3.619212
     40          1           0       -4.602017    0.332767   -4.455240
     41          1           0       -5.612683   -0.807896   -2.485388
     42          1           0       -5.686187    0.941266   -2.297374
     43          1           0       -2.103939    0.239693   -1.328189
     44          1           0       -5.942334   -0.360516    0.313948
     45          1           0       -4.283483   -0.464859    2.251796
     46          8           0       -0.452275   -0.433459    4.026569
     47          1           0       -0.315836   -1.315388    4.429698
     48          1           0       -0.485241    0.235845    4.739983
     49         20           0       -0.535030   -0.049939    1.668157
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1811108      0.1332745      0.1079918
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8928386961 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000011    0.000045    0.000048 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944248     A.U. after    6 cycles
            NFock=  6  Conv=0.62D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000634   -0.000001358    0.000000362
      3        6          -0.000003887    0.000003914   -0.000001958
      4        6           0.000000611   -0.000000591    0.000003631
      5        7           0.000002736    0.000000250   -0.000000441
      6        6           0.000001209    0.000003620    0.000005868
      7        7          -0.000000335   -0.000006778   -0.000008774
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001381    0.000002833    0.000000187
     10        6          -0.000004579   -0.000009668    0.000004093
     11        6           0.000001606    0.000005451    0.000002297
     12        7           0.000004643    0.000000656   -0.000004718
     13        6           0.000003233    0.000003578    0.000004330
     14        7          -0.000008827   -0.000002091   -0.000005646
     15        6           0.000000000    0.000000000    0.000000000
     16        6           0.000000542    0.000000234   -0.000000637
     17        6          -0.000002040    0.000004228    0.000002931
     18        6           0.000001404   -0.000005261    0.000003476
     19        7          -0.000001650    0.000001350   -0.000003420
     20        6           0.000003373   -0.000001587    0.000002855
     21        7          -0.000002869   -0.000004171   -0.000015496
     22        1           0.000000041    0.000000155    0.000000122
     23        1          -0.000000038    0.000000163   -0.000000081
     24        1           0.000000079    0.000000006    0.000000051
     25        1          -0.000000355   -0.000000348    0.000000338
     26        1           0.000000041    0.000000024   -0.000000150
     27        1           0.000000094   -0.000000597   -0.000000653
     28        1          -0.000000600   -0.000000029   -0.000000042
     29        1          -0.000000020   -0.000000822   -0.000001384
     30        1           0.000000042   -0.000000022    0.000000062
     31        1          -0.000000025   -0.000000136   -0.000000019
     32        1           0.000000166   -0.000000089    0.000000095
     33        1          -0.000000699    0.000000472    0.000000293
     34        1           0.000000140   -0.000000075   -0.000000634
     35        1          -0.000000257   -0.000000378   -0.000000667
     36        1          -0.000000461   -0.000000214    0.000001084
     37        1          -0.000000398   -0.000000477   -0.000001200
     38        1           0.000000037   -0.000000464   -0.000000470
     39        1           0.000000085   -0.000000384    0.000000664
     40        1          -0.000000070   -0.000000664    0.000000168
     41        1          -0.000001470   -0.000001204    0.000001372
     42        1           0.000001065   -0.000001709   -0.000000647
     43        1           0.000000123    0.000001413   -0.000000097
     44        1           0.000000083    0.000000586    0.000000132
     45        1          -0.000000382    0.000000516   -0.000000386
     46        8          -0.000000548   -0.000003457   -0.000001655
     47        1           0.000001600    0.000000411   -0.000001952
     48        1           0.000002918   -0.000000440    0.000002086
     49       20           0.000002199    0.000010853    0.000015592
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000015592 RMS     0.000003098

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000011196 RMS     0.000001650
 Search for a local minimum.
 Step number  60 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60
 DE= -5.73D-08 DEPred=-1.30D-08 R= 4.42D+00
 Trust test= 4.42D+00 RLast= 2.64D-03 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00011   0.00070   0.00110   0.00187   0.00230
     Eigenvalues ---    0.00230   0.00233   0.00265   0.00329   0.00394
     Eigenvalues ---    0.00462   0.00841   0.01165   0.01431   0.01465
     Eigenvalues ---    0.01604   0.01766   0.01814   0.01878   0.01914
     Eigenvalues ---    0.01935   0.02025   0.02042   0.02203   0.02259
     Eigenvalues ---    0.02349   0.02547   0.03035   0.03764   0.03815
     Eigenvalues ---    0.03889   0.04010   0.04088   0.04110   0.04260
     Eigenvalues ---    0.04507   0.04793   0.05218   0.05317   0.05335
     Eigenvalues ---    0.05341   0.05345   0.05375   0.05388   0.05546
     Eigenvalues ---    0.05548   0.05565   0.05969   0.06528   0.08866
     Eigenvalues ---    0.09419   0.09451   0.09511   0.10233   0.11056
     Eigenvalues ---    0.12793   0.12877   0.12949   0.13150   0.15306
     Eigenvalues ---    0.15689   0.15964   0.15982   0.15989   0.15992
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16003
     Eigenvalues ---    0.16006   0.16009   0.16015   0.16018   0.16032
     Eigenvalues ---    0.16060   0.16105   0.16350   0.16839   0.19426
     Eigenvalues ---    0.20410   0.21753   0.22138   0.22786   0.23377
     Eigenvalues ---    0.23415   0.23645   0.24134   0.24626   0.24854
     Eigenvalues ---    0.25282   0.27401   0.27447   0.28057   0.31968
     Eigenvalues ---    0.32004   0.32479   0.33710   0.33720   0.33777
     Eigenvalues ---    0.33795   0.33873   0.33908   0.34019   0.34025
     Eigenvalues ---    0.34094   0.34099   0.34114   0.34210   0.34238
     Eigenvalues ---    0.34320   0.34545   0.35724   0.36139   0.36245
     Eigenvalues ---    0.36326   0.36359   0.36411   0.38883   0.39283
     Eigenvalues ---    0.40336   0.42514   0.42665   0.43017   0.45351
     Eigenvalues ---    0.45449   0.45526   0.45582   0.45820   0.46802
     Eigenvalues ---    0.49049   0.49245   0.49760   0.52376   0.52918
     Eigenvalues ---    0.54338   0.54829   0.563791000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    60   59   58   57   56
 RFO step:  Lambda=-2.31668191D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.84030   -0.68649   -0.50330    0.65454   -0.30505
 Iteration  1 RMS(Cart)=  0.00050244 RMS(Int)=  0.00000019
 Iteration  2 RMS(Cart)=  0.00000017 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93574   0.00000   0.00000   0.00000   0.00000   2.93574
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07388   0.00000   0.00000   0.00000   0.00000   2.07388
    R5        2.84030   0.00000  -0.00001   0.00000   0.00000   2.84030
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07599   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61985   0.00000   0.00000   0.00000  -0.00001   2.61985
    R9        2.64869   0.00000   0.00000   0.00000   0.00001   2.64870
   R10        2.66960   0.00000   0.00001   0.00000   0.00001   2.66961
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04001
   R12        2.58347   0.00000  -0.00001   0.00000  -0.00001   2.58346
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55059   0.00000   0.00000   0.00000   0.00000   2.55059
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60723   0.00000   0.00000  -0.00001   0.00000   4.60723
   R17        2.93415   0.00000  -0.00001   0.00000  -0.00001   2.93414
   R18        2.07171   0.00000   0.00000   0.00000   0.00000   2.07171
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07334   0.00000   0.00000   0.00000   0.00000   2.07334
   R21        2.84219   0.00000   0.00000   0.00000   0.00000   2.84219
   R22        2.07080   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61814   0.00000   0.00000  -0.00001  -0.00001   2.61813
   R25        2.64838   0.00000   0.00001   0.00001   0.00002   2.64840
   R26        2.67197   0.00000   0.00001   0.00001   0.00002   2.67199
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58408   0.00000   0.00000   0.00000  -0.00001   2.58407
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54984   0.00000   0.00000   0.00000   0.00000   2.54983
   R31        2.03902   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60803   0.00000   0.00011  -0.00002   0.00009   4.60811
   R33        2.91643   0.00000  -0.00001   0.00000   0.00000   2.91643
   R34        2.07320   0.00000   0.00000   0.00000   0.00000   2.07320
   R35        2.07320   0.00000   0.00000   0.00000   0.00000   2.07320
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84528   0.00000   0.00001   0.00000   0.00000   2.84528
   R38        2.07804   0.00000   0.00000   0.00000   0.00000   2.07805
   R39        2.07812   0.00000   0.00000   0.00000   0.00000   2.07811
   R40        2.61897   0.00000   0.00000   0.00000  -0.00001   2.61896
   R41        2.65042   0.00000   0.00000   0.00000   0.00001   2.65043
   R42        2.67370   0.00000   0.00001   0.00000   0.00001   2.67371
   R43        2.03908   0.00000   0.00000   0.00000   0.00000   2.03908
   R44        2.58372   0.00000   0.00000   0.00000   0.00000   2.58372
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54938   0.00000   0.00000   0.00000   0.00000   2.54938
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59968   0.00000  -0.00008   0.00000  -0.00008   4.59960
   R49        1.85051   0.00000   0.00001   0.00000   0.00001   1.85052
   R50        1.84963   0.00000   0.00001  -0.00001   0.00000   1.84963
   R51        4.51800   0.00000   0.00004   0.00001   0.00005   4.51805
    A1        1.91702   0.00000   0.00000   0.00000   0.00000   1.91702
    A2        1.94061   0.00000   0.00000   0.00000   0.00000   1.94061
    A3        1.95258   0.00000   0.00001   0.00000   0.00000   1.95259
    A4        1.88603   0.00000   0.00000   0.00000   0.00000   1.88603
    A5        1.87695   0.00000  -0.00001   0.00000   0.00000   1.87694
    A6        1.88829   0.00000  -0.00001   0.00000   0.00000   1.88828
    A7        1.96792   0.00000  -0.00001   0.00000  -0.00001   1.96791
    A8        1.91047   0.00000   0.00000   0.00000   0.00000   1.91047
    A9        1.91256   0.00000   0.00001   0.00000   0.00000   1.91256
   A10        1.89250   0.00000  -0.00001   0.00001   0.00000   1.89250
   A11        1.92019   0.00000   0.00000   0.00000   0.00000   1.92019
   A12        1.85677   0.00000   0.00000   0.00000   0.00000   1.85677
   A13        2.30538   0.00000   0.00000   0.00001   0.00001   2.30539
   A14        2.15138   0.00000   0.00000   0.00000  -0.00001   2.15137
   A15        1.82522   0.00000   0.00001  -0.00001   0.00000   1.82522
   A16        1.92331   0.00000   0.00000   0.00000   0.00000   1.92331
   A17        2.22264   0.00000   0.00000   0.00000   0.00000   2.22264
   A18        2.13702   0.00000   0.00001   0.00000   0.00000   2.13702
   A19        1.90795   0.00000  -0.00001   0.00001   0.00000   1.90795
   A20        2.18349   0.00000   0.00001  -0.00001   0.00000   2.18349
   A21        2.19170   0.00000   0.00000   0.00000   0.00000   2.19170
   A22        1.92191   0.00000   0.00001  -0.00001   0.00000   1.92191
   A23        2.15882   0.00000  -0.00001   0.00001   0.00000   2.15882
   A24        2.20245   0.00000   0.00000   0.00000   0.00000   2.20245
   A25        1.84636   0.00000  -0.00001   0.00000   0.00000   1.84635
   A26        2.17904   0.00000  -0.00002   0.00002   0.00000   2.17904
   A27        2.24620   0.00000   0.00003  -0.00004  -0.00001   2.24619
   A28        1.93981   0.00000   0.00001   0.00000   0.00000   1.93982
   A29        1.91746   0.00000   0.00000   0.00000   0.00000   1.91745
   A30        1.95070   0.00000   0.00000   0.00000   0.00001   1.95070
   A31        1.88709   0.00000   0.00000   0.00000   0.00000   1.88709
   A32        1.88770   0.00000  -0.00001   0.00000  -0.00001   1.88769
   A33        1.87888   0.00000   0.00001   0.00000   0.00000   1.87888
   A34        1.97588   0.00000   0.00003   0.00000   0.00003   1.97591
   A35        1.90728   0.00000   0.00000   0.00000   0.00000   1.90728
   A36        1.91252   0.00000   0.00000   0.00000   0.00000   1.91252
   A37        1.89106   0.00000   0.00000   0.00001   0.00001   1.89106
   A38        1.91755   0.00000  -0.00003   0.00000  -0.00003   1.91751
   A39        1.85554   0.00000  -0.00001   0.00000  -0.00001   1.85554
   A40        2.29943   0.00001   0.00004   0.00001   0.00005   2.29949
   A41        2.15821   0.00000  -0.00004   0.00000  -0.00004   2.15817
   A42        1.82499   0.00000   0.00000  -0.00001  -0.00001   1.82498
   A43        1.92402   0.00000   0.00000   0.00000   0.00000   1.92403
   A44        2.22346   0.00000  -0.00001   0.00000  -0.00001   2.22345
   A45        2.13562   0.00000   0.00000   0.00000   0.00000   2.13562
   A46        1.90832   0.00000  -0.00001   0.00002   0.00001   1.90833
   A47        2.18440   0.00000   0.00000  -0.00001  -0.00001   2.18439
   A48        2.19042   0.00000   0.00001  -0.00001   0.00000   2.19043
   A49        1.92210   0.00000   0.00002  -0.00002   0.00000   1.92210
   A50        2.15527   0.00000  -0.00001   0.00001   0.00001   2.15528
   A51        2.20581   0.00000  -0.00001   0.00000   0.00000   2.20580
   A52        1.84534   0.00000  -0.00001   0.00001   0.00000   1.84534
   A53        2.08419   0.00000  -0.00006   0.00000  -0.00006   2.08413
   A54        2.35231   0.00000   0.00007  -0.00001   0.00006   2.35237
   A55        1.94547   0.00000   0.00000   0.00000   0.00000   1.94547
   A56        1.94525   0.00000   0.00000   0.00000   0.00001   1.94526
   A57        1.91749   0.00000   0.00001   0.00000   0.00000   1.91749
   A58        1.89833   0.00000   0.00000   0.00000   0.00000   1.89833
   A59        1.87638   0.00000   0.00001   0.00001   0.00001   1.87639
   A60        1.87840   0.00000  -0.00001   0.00000  -0.00002   1.87838
   A61        1.97168   0.00000   0.00000  -0.00001   0.00000   1.97167
   A62        1.90897   0.00000  -0.00001   0.00000  -0.00001   1.90896
   A63        1.90812   0.00000   0.00001   0.00000   0.00001   1.90814
   A64        1.90765   0.00000  -0.00001   0.00000  -0.00001   1.90764
   A65        1.90731   0.00000   0.00000   0.00000   0.00001   1.90732
   A66        1.85656   0.00000   0.00000   0.00000   0.00000   1.85656
   A67        2.30716   0.00000   0.00001   0.00000   0.00001   2.30717
   A68        2.15120   0.00000  -0.00001   0.00000  -0.00001   2.15120
   A69        1.82482   0.00000   0.00000   0.00000   0.00000   1.82482
   A70        1.92309   0.00000   0.00000   0.00000   0.00000   1.92310
   A71        2.22244   0.00000  -0.00001   0.00000  -0.00001   2.22243
   A72        2.13758   0.00000   0.00001   0.00000   0.00000   2.13759
   A73        1.90863   0.00000   0.00000   0.00000   0.00000   1.90863
   A74        2.18437   0.00000   0.00001  -0.00001   0.00000   2.18438
   A75        2.19018   0.00000  -0.00001   0.00000  -0.00001   2.19018
   A76        1.92198   0.00000   0.00000   0.00000   0.00000   1.92198
   A77        2.15558   0.00000  -0.00001   0.00001   0.00000   2.15558
   A78        2.20562   0.00000   0.00001  -0.00001   0.00000   2.20563
   A79        1.84626   0.00000   0.00000   0.00000   0.00000   1.84626
   A80        2.07332  -0.00001  -0.00002   0.00000  -0.00002   2.07330
   A81        2.36352   0.00001   0.00002   0.00000   0.00002   2.36354
   A82        1.89704   0.00000  -0.00001   0.00000  -0.00001   1.89703
   A83        2.15962   0.00000  -0.00019   0.00003  -0.00015   2.15947
   A84        2.22451   0.00000   0.00021  -0.00003   0.00018   2.22469
   A85        1.81701   0.00000  -0.00010   0.00003  -0.00007   1.81694
   A86        1.86327   0.00000   0.00007  -0.00006   0.00001   1.86328
   A87        1.83919   0.00000  -0.00014   0.00007  -0.00006   1.83912
   A88        1.96732   0.00001   0.00010   0.00003   0.00013   1.96745
   A89        1.96746   0.00000   0.00032   0.00007   0.00039   1.96785
   A90        1.99217  -0.00001  -0.00027  -0.00013  -0.00041   1.99176
    D1        3.12620   0.00000  -0.00001   0.00000   0.00000   3.12620
    D2        1.01807   0.00000   0.00001  -0.00001   0.00000   1.01807
    D3       -1.01195   0.00000   0.00000   0.00000   0.00000  -1.01195
    D4        1.03949   0.00000  -0.00001   0.00000   0.00000   1.03948
    D5       -1.06864   0.00000   0.00000  -0.00001   0.00000  -1.06864
    D6       -3.09866   0.00000   0.00000   0.00000   0.00000  -3.09867
    D7       -1.07398   0.00000  -0.00001   0.00001   0.00000  -1.07399
    D8        3.10107   0.00000   0.00000   0.00000   0.00000   3.10107
    D9        1.07105   0.00000   0.00000   0.00000   0.00000   1.07105
   D10       -1.81792   0.00000  -0.00026   0.00007  -0.00019  -1.81812
   D11        1.26232   0.00000  -0.00025   0.00006  -0.00019   1.26214
   D12        0.30044   0.00000  -0.00027   0.00007  -0.00019   0.30024
   D13       -2.90250   0.00000  -0.00025   0.00006  -0.00019  -2.90269
   D14        2.32449   0.00000  -0.00027   0.00008  -0.00019   2.32430
   D15       -0.87845   0.00000  -0.00026   0.00007  -0.00019  -0.87864
   D16        3.08183   0.00000   0.00000   0.00000   0.00000   3.08184
   D17       -0.08182   0.00000   0.00005  -0.00003   0.00002  -0.08181
   D18       -0.00677   0.00000  -0.00001   0.00001   0.00000  -0.00677
   D19        3.11276   0.00000   0.00004  -0.00002   0.00001   3.11277
   D20       -3.09181   0.00000  -0.00002   0.00002   0.00000  -3.09181
   D21        0.06008   0.00000  -0.00001   0.00001   0.00000   0.06008
   D22        0.00275   0.00000  -0.00001   0.00001   0.00000   0.00276
   D23       -3.12854   0.00000   0.00000   0.00000   0.00001  -3.12854
   D24        0.00831   0.00000   0.00002  -0.00003   0.00000   0.00831
   D25       -2.98210   0.00000   0.00001   0.00005   0.00007  -2.98204
   D26       -3.11250   0.00000  -0.00002   0.00000  -0.00001  -3.11252
   D27        0.18027   0.00000  -0.00003   0.00008   0.00005   0.18033
   D28        0.00242   0.00000   0.00003  -0.00003   0.00000   0.00241
   D29       -3.13598   0.00000   0.00001   0.00000   0.00001  -3.13597
   D30        3.13365   0.00000   0.00001  -0.00002  -0.00001   3.13364
   D31       -0.00475   0.00000   0.00000   0.00001   0.00001  -0.00474
   D32       -0.00644   0.00000  -0.00003   0.00003   0.00000  -0.00644
   D33        2.97612   0.00000  -0.00003  -0.00004  -0.00007   2.97605
   D34        3.13186   0.00000  -0.00001   0.00000  -0.00002   3.13184
   D35       -0.16877   0.00000  -0.00001  -0.00008  -0.00009  -0.16885
   D36        0.78117   0.00000  -0.00012   0.00002  -0.00010   0.78107
   D37        2.86584   0.00001  -0.00003   0.00005   0.00002   2.86586
   D38       -1.29287   0.00000  -0.00038  -0.00010  -0.00048  -1.29334
   D39       -2.17365   0.00000  -0.00013   0.00011  -0.00002  -2.17367
   D40       -0.08898   0.00001  -0.00003   0.00014   0.00010  -0.08888
   D41        2.03550   0.00000  -0.00039  -0.00001  -0.00040   2.03511
   D42       -1.04106   0.00000  -0.00004   0.00001  -0.00003  -1.04109
   D43        1.06827   0.00000  -0.00001   0.00001   0.00000   1.06827
   D44        3.09497   0.00000  -0.00002   0.00001  -0.00001   3.09496
   D45       -3.12888   0.00000  -0.00003   0.00001  -0.00002  -3.12891
   D46       -1.01956   0.00000  -0.00001   0.00001   0.00000  -1.01955
   D47        1.00715   0.00000  -0.00002   0.00001   0.00000   1.00714
   D48        1.06980   0.00000  -0.00004   0.00001  -0.00003   1.06977
   D49       -3.10406   0.00000  -0.00002   0.00002   0.00000  -3.10407
   D50       -1.07736   0.00000  -0.00002   0.00001  -0.00001  -1.07737
   D51        1.70290   0.00000   0.00004   0.00010   0.00014   1.70304
   D52       -1.39714   0.00000  -0.00006   0.00011   0.00006  -1.39709
   D53       -0.41558   0.00000   0.00002   0.00010   0.00012  -0.41546
   D54        2.76756   0.00000  -0.00008   0.00011   0.00003   2.76760
   D55       -2.43591   0.00000   0.00004   0.00010   0.00014  -2.43577
   D56        0.74723   0.00000  -0.00006   0.00011   0.00005   0.74729
   D57       -3.10612   0.00000  -0.00008   0.00000  -0.00008  -3.10621
   D58        0.02132   0.00000  -0.00007   0.00001  -0.00006   0.02126
   D59       -0.00026   0.00000   0.00000  -0.00001  -0.00002  -0.00028
   D60        3.12718   0.00000   0.00001   0.00000   0.00001   3.12719
   D61        3.11066   0.00000   0.00007   0.00000   0.00007   3.11073
   D62       -0.03978   0.00000   0.00003   0.00002   0.00005  -0.03974
   D63        0.00110   0.00000   0.00000   0.00001   0.00001   0.00110
   D64        3.13383   0.00000  -0.00005   0.00003  -0.00002   3.13382
   D65       -0.00066   0.00000   0.00000   0.00002   0.00002  -0.00065
   D66        3.09312   0.00000   0.00002  -0.00003  -0.00001   3.09311
   D67       -3.12895   0.00000  -0.00001   0.00000  -0.00001  -3.12895
   D68       -0.03517   0.00000   0.00001  -0.00005  -0.00003  -0.03520
   D69       -0.00158   0.00000   0.00000   0.00000   0.00000  -0.00158
   D70        3.14062   0.00000  -0.00001  -0.00002  -0.00002   3.14060
   D71       -3.13429   0.00000   0.00005  -0.00002   0.00003  -3.13426
   D72        0.00792   0.00000   0.00004  -0.00003   0.00000   0.00793
   D73        0.00136   0.00000   0.00000  -0.00001  -0.00001   0.00135
   D74       -3.08155   0.00000  -0.00002   0.00004   0.00002  -3.08153
   D75       -3.14087   0.00000   0.00001   0.00001   0.00001  -3.14086
   D76        0.05941   0.00000  -0.00001   0.00006   0.00005   0.05945
   D77       -0.08947   0.00000   0.00040  -0.00007   0.00033  -0.08914
   D78       -2.10201   0.00000   0.00033  -0.00003   0.00030  -2.10171
   D79        1.89471   0.00000   0.00033   0.00006   0.00039   1.89510
   D80        2.98727   0.00000   0.00043  -0.00013   0.00029   2.98757
   D81        0.97473   0.00000   0.00035  -0.00009   0.00026   0.97499
   D82       -1.31174   0.00000   0.00036   0.00000   0.00036  -1.31138
   D83       -1.06378   0.00000   0.00002   0.00002   0.00004  -1.06374
   D84        3.09049   0.00000   0.00004   0.00002   0.00007   3.09056
   D85        1.06409   0.00000   0.00004   0.00002   0.00006   1.06415
   D86        1.06088   0.00000   0.00002   0.00002   0.00004   1.06092
   D87       -1.06804   0.00000   0.00004   0.00003   0.00007  -1.06797
   D88       -3.09443   0.00000   0.00004   0.00002   0.00006  -3.09437
   D89        3.14133   0.00000   0.00001   0.00001   0.00002   3.14136
   D90        1.01242   0.00000   0.00003   0.00002   0.00005   1.01247
   D91       -1.01398   0.00000   0.00003   0.00002   0.00004  -1.01394
   D92        0.06081   0.00000  -0.00055  -0.00021  -0.00076   0.06005
   D93       -3.08397   0.00000  -0.00047  -0.00020  -0.00067  -3.08464
   D94        2.19047   0.00000  -0.00057  -0.00022  -0.00079   2.18968
   D95       -0.95431   0.00000  -0.00049  -0.00020  -0.00069  -0.95500
   D96       -2.06751   0.00000  -0.00057  -0.00021  -0.00079  -2.06830
   D97        1.07089   0.00000  -0.00049  -0.00020  -0.00069   1.07020
   D98        3.13928   0.00000   0.00006   0.00002   0.00008   3.13936
   D99        0.01027   0.00000   0.00011   0.00003   0.00014   0.01041
   D100       0.00044   0.00000  -0.00001   0.00001   0.00000   0.00044
   D101      -3.12857   0.00000   0.00004   0.00002   0.00006  -3.12851
   D102      -3.13957   0.00000  -0.00005  -0.00003  -0.00008  -3.13964
   D103       0.00052   0.00000  -0.00006  -0.00003  -0.00009   0.00043
   D104      -0.00041   0.00000   0.00001  -0.00001   0.00000  -0.00042
   D105       3.13967   0.00000   0.00000  -0.00001  -0.00001   3.13966
   D106      -0.00031   0.00000   0.00000   0.00000   0.00001  -0.00030
   D107       3.12948   0.00000  -0.00003   0.00001  -0.00002   3.12946
   D108       3.12942   0.00000  -0.00004  -0.00001  -0.00005   3.12938
   D109      -0.02397   0.00000  -0.00007  -0.00001  -0.00008  -0.02405
   D110       0.00024   0.00000  -0.00001   0.00002   0.00001   0.00025
   D111      -3.13985   0.00000   0.00002  -0.00001   0.00002  -3.13984
   D112      -3.13984   0.00000   0.00000   0.00002   0.00002  -3.13982
   D113       0.00325   0.00000   0.00003  -0.00001   0.00003   0.00328
   D114       0.00004   0.00000   0.00000  -0.00001  -0.00001   0.00003
   D115      -3.12682   0.00000   0.00004  -0.00001   0.00003  -3.12679
   D116       3.14008   0.00000  -0.00003   0.00001  -0.00002   3.14006
   D117       0.01322   0.00000   0.00001   0.00001   0.00002   0.01324
   D118      -1.08255   0.00000   0.00022  -0.00007   0.00015  -1.08240
   D119       0.90198   0.00000   0.00019  -0.00006   0.00013   0.90211
   D120      -3.10722   0.00000   0.00049  -0.00005   0.00044  -3.10677
   D121       2.04286   0.00000   0.00018  -0.00007   0.00011   2.04297
   D122      -2.25580   0.00000   0.00015  -0.00006   0.00009  -2.25570
   D123       0.01819   0.00000   0.00045  -0.00005   0.00040   0.01860
   D124      -0.41917   0.00000   0.00084   0.00018   0.00102  -0.41815
   D125      -2.38980   0.00000   0.00088   0.00007   0.00095  -2.38884
   D126       1.61947   0.00000   0.00069   0.00008   0.00077   1.62024
   D127       2.64644   0.00000   0.00111   0.00016   0.00126   2.64770
   D128       0.67581   0.00000   0.00115   0.00005   0.00120   0.67701
   D129      -1.59811   0.00000   0.00096   0.00006   0.00102  -1.59709
         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.003706     0.001800     NO 
 RMS     Displacement     0.000502     0.001200     YES
 Predicted change in Energy=-8.607777D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341511   -3.176188    1.615460
      3          6           0       -2.087904   -2.776251    0.889098
      4          6           0       -1.841722   -1.816192   -0.080276
      5          7           0       -0.830973   -3.333969    1.160468
      6          6           0        0.112700   -2.721855    0.383434
      7          7           0       -0.464078   -1.778623   -0.390755
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.699860    3.816985    1.347862
     10          6           0       -1.713102    3.287903    0.343639
     11          6           0       -1.362641    1.995814   -0.012972
     12          7           0       -0.881707    4.105776   -0.433528
     13          6           0       -0.077972    3.322419   -1.214698
     14          7           0       -0.338835    2.018123   -0.987957
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873321   -0.030949    1.069075
     17          6           0        4.864906   -0.169280   -0.040416
     18          6           0        3.488524   -0.010369   -0.072360
     19          7           0        5.210317   -0.515620   -1.354901
     20          6           0        4.080754   -0.557933   -2.124094
     21          7           0        2.999073   -0.254219   -1.377280
     22          1           0       -4.321276   -2.952566    3.553898
     23          1           0       -3.328669   -1.553482    3.103182
     24          1           0       -2.559667   -3.048144    3.679584
     25          1           0       -4.202315   -2.786526    1.061114
     26          1           0       -3.442889   -4.270067    1.616389
     27          1           0       -2.563589   -1.181372   -0.571490
     28          1           0       -0.655237   -4.081374    1.823397
     29          1           0        1.161097   -2.976770    0.402673
     30          1           0       -1.549969    3.347476    3.163895
     31          1           0       -2.812583    4.573031    3.392817
     32          1           0       -1.302525    5.005858    2.577531
     33          1           0       -3.460240    3.047536    1.522784
     34          1           0       -3.228948    4.684342    0.930087
     35          1           0       -1.770005    1.075555    0.375656
     36          1           0       -0.884215    5.120199   -0.422069
     37          1           0        0.651480    3.718855   -1.903895
     38          1           0        4.674449    1.227316    2.412259
     39          1           0        4.542593   -0.519809    2.746633
     40          1           0        6.002334    0.369089    3.202396
     41          1           0        6.459449   -0.958258    1.145184
     42          1           0        6.586425    0.766480    0.814305
     43          1           0        2.842830    0.268847    0.745827
     44          1           0        6.152556   -0.703429   -1.681211
     45          1           0        4.084458   -0.803606   -3.174804
     46          8           0       -0.046142   -0.603451   -4.023279
     47          1           0       -0.322643   -1.495831   -4.316771
     48          1           0       -0.141872    0.017308   -4.773949
     49         20           0        0.604854   -0.085581   -1.781811
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553525   0.000000
     3  C    2.545325   1.503024   0.000000
     4  C    3.610042   2.640923   1.386363   0.000000
     5  N    3.264670   2.556308   1.401631   2.205608   0.000000
     6  C    4.413937   3.695386   2.258609   2.203411   1.367108
     7  N    4.615237   3.775937   2.295669   1.412697   2.227107
     8  C    6.995964   7.575529   7.215904   6.638626   7.793344
     9  C    6.726920   7.027645   6.637448   5.874407   7.393511
    10  C    6.744891   6.786288   6.100161   5.123283   6.730122
    11  C    5.932399   5.772116   4.910432   3.842583   5.483267
    12  N    8.012047   7.954620   7.111015   6.009669   7.608758
    13  C    8.061446   7.803356   6.757186   5.550050   7.107456
    14  N    6.896543   6.540237   5.437702   4.217171   5.788162
    15  C    9.117364   9.275043   8.076549   7.789853   7.167771
    16  C    9.827423   9.752137   8.423193   8.001874   7.474346
    17  C    9.159877   8.895431   7.483440   6.905996   6.625739
    18  C    8.006443   7.714955   6.298497   5.627841   5.587866
    19  N    9.901751   9.435858   7.963041   7.283366   7.125122
    20  C    9.334542   8.713755   7.214749   6.390316   6.528383
    21  N    8.142919   7.595880   6.113465   5.249312   5.531210
    22  H    1.095149   2.183458   3.481407   4.543870   4.249258
    23  H    1.096357   2.201512   2.817238   3.523411   3.630806
    24  H    1.097449   2.210946   2.843114   4.021156   3.068554
    25  H    2.178906   1.095500   2.121421   2.795839   3.416945
    26  H    2.182721   1.098567   2.143927   3.385839   2.811805
    27  H    4.015935   3.060588   2.214324   1.079527   3.261182
    28  H    3.327186   2.842299   2.151464   3.187909   1.014382
    29  H    5.283333   4.667343   3.291326   3.255319   2.161061
    30  H    6.270484   6.940134   6.554702   6.105181   7.012303
    31  H    7.250642   7.968008   7.797802   7.336697   8.451675
    32  H    7.947617   8.486985   8.001803   7.341324   8.472494
    33  H    5.904062   6.225546   6.016756   5.370777   6.911434
    34  H    7.641528   7.891155   7.547457   6.723256   8.372375
    35  H    4.874648   4.699368   3.898857   2.928347   4.576200
    36  H    8.878720   8.889311   8.094563   7.010504   8.601175
    37  H    9.034519   8.710422   7.582311   6.338643   7.831368
    38  H    8.966657   9.180487   8.004873   7.611580   7.258234
    39  H    8.214135   8.396130   7.246066   7.101515   6.269819
    40  H    9.860344  10.119030   8.983121   8.779556   8.035931
    41  H   10.172532  10.059780   8.742307   8.434883   7.667756
    42  H   10.779018  10.712161   9.370194   8.860256   8.482412
    43  H    7.260401   7.132363   5.797008   5.193734   5.162271
    44  H   10.833329  10.349873   8.877402   8.228592   7.985272
    45  H    9.912296   9.149906   7.648835   6.761734   7.025580
    46  O    8.106835   7.019530   5.746416   4.499125   5.911254
    47  H    8.084036   6.865022   5.644174   4.511998   5.799767
    48  H    8.901480   7.826918   6.607656   5.318062   6.850053
    49  Ca   6.787919   6.055336   4.650205   3.446153   4.612009
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349715   0.000000
     8  C    7.619598   6.921272   0.000000
     9  C    7.183109   6.271550   1.552679   0.000000
    10  C    6.281109   5.269637   2.552188   1.504023   0.000000
    11  C    4.958848   3.898270   3.567401   2.637553   1.385455
    12  N    6.947864   5.899355   3.345013   2.561724   1.401471
    13  C    6.254889   5.181562   4.470793   3.699406   2.259038
    14  N    4.954997   3.845467   4.617098   3.777088   2.296540
    15  C    6.274627   6.678853   8.270198   8.747822   7.847599
    16  C    6.394985   6.734099   9.129607   9.401263   8.312330
    17  C    5.410984   5.577705   8.627754   8.662754   7.441088
    18  C    4.353860   4.341793   7.491235   7.413621   6.173213
    19  N    5.820222   5.892666   9.561276   9.415270   8.079947
    20  C    5.168724   5.014982   9.139651   8.784709   7.378951
    21  N    4.185749   3.910301   7.873837   7.515247   6.141073
    22  H    5.455751   5.640603   7.562070   7.302219   7.486774
    23  H    4.539289   4.523733   5.916670   5.684933   5.802081
    24  H    4.255892   4.750877   7.340307   7.251660   7.210457
    25  H    4.368385   4.134998   7.501153   6.778345   6.603759
    26  H    4.069319   4.371411   8.660942   8.125553   7.857160
    27  H    3.232259   2.190279   6.326514   5.355936   4.640604
    28  H    2.124032   3.200261   8.451309   8.172557   7.590454
    29  H    1.079113   2.169395   8.197143   7.871180   6.892795
    30  H    6.879841   6.331792   1.096300   2.200151   2.825599
    31  H    8.415999   7.757216   1.095314   2.183152   3.486818
    32  H    8.156867   7.452711   1.097165   2.208631   2.847844
    33  H    6.881126   5.994199   2.176043   1.095822   2.121474
    34  H    8.143537   7.152555   2.181921   1.098535   2.142838
    35  H    4.238509   3.230969   3.911095   3.053728   2.213311
    36  H    7.946099   6.911674   3.454325   2.850893   2.151899
    37  H    6.856013   5.810020   5.358896   4.670656   3.290649
    38  H    6.365660   6.580046   7.357608   7.887950   7.023248
    39  H    5.482487   6.041074   8.109728   8.556721   7.707578
    40  H    7.224144   7.703108   8.931276   9.542299   8.730402
    41  H    6.631120   7.139141  10.072562  10.331359   9.244617
    42  H    7.366359   7.592056   9.482814   9.789043   8.686843
    43  H    4.065617   4.052110   6.575875   6.608566   5.480234
    44  H    6.694525   6.826505  10.513946  10.391087   9.049824
    45  H    5.667062   5.421325   9.860209   9.371838   7.920327
    46  O    4.892033   3.840694   8.506747   7.445243   6.082052
    47  H    4.876945   3.938728   9.206120   8.121899   6.821796
    48  H    5.845205   4.747797   8.778423   7.645745   6.273377
    49  Ca   3.446802   2.438041   6.749659   5.995499   4.612033
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204564   0.000000
    13  C    2.203270   1.367430   0.000000
    14  N    1.413956   2.227194   1.349314   0.000000
    15  C    7.235883   7.757709   7.121858   6.761372   0.000000
    16  C    7.591952   8.062301   7.202679   6.857183   1.543307
    17  C    6.593233   7.173158   6.164652   5.723765   2.542112
    18  C    5.249962   6.014317   5.013213   4.427390   3.064981
    19  N    7.163229   7.701882   6.535763   6.111268   3.872932
    20  C    6.372519   7.016709   5.760133   5.240194   4.775356
    21  N    5.093970   5.912755   4.720908   4.056691   4.447897
    22  H    6.779568   8.806270   8.951009   7.822789  10.141924
    23  H    5.115973   7.107963   7.279116   6.199426   8.774836
    24  H    6.364696   8.420915   8.408143   7.237755   8.558428
    25  H    5.664644   7.795141   7.714190   6.496908  10.009666
    26  H    6.800258   8.995363   8.774028   7.480582   9.824934
    27  H    3.442199   5.549927   5.184221   3.919151   8.477182
    28  H    6.387870   8.495553   8.023678   6.723666   7.347646
    29  H    5.591833   7.418539   6.620495   5.397462   5.591420
    30  H    3.457538   3.736716   4.619468   4.524588   7.474222
    31  H    4.510408   4.311325   5.501938   5.642531   9.163960
    32  H    3.971736   3.170758   4.326025   4.750575   8.061451
    33  H    2.804387   3.405269   4.359943   4.136022   9.162705
    34  H    3.405972   2.775559   4.047664   4.374970   9.652145
    35  H    1.078821   3.259769   3.231192   2.190005   7.336783
    36  H    3.187167   1.014491   2.123747   3.200085   8.302948
    37  H    3.255940   2.159247   1.079006   2.170750   7.182639
    38  H    6.551243   6.874220   6.334807   6.108999   1.097089
    39  H    6.986814   7.805926   7.197533   6.649557   1.097092
    40  H    8.199249   8.635553   8.074837   7.777455   1.094530
    41  H    8.441147   9.057005   8.162788   7.721775   2.171887
    42  H    8.085994   8.275323   7.420503   7.264571   2.171303
    43  H    4.609141   5.475863   4.658223   4.023552   2.921852
    44  H    8.157642   8.611969   7.432668   7.072878   4.332543
    45  H    6.892374   7.501961   6.179961   5.684187   5.826919
    46  O    4.957007   5.980076   4.827173   4.021381   8.384313
    47  H    5.638783   6.838869   5.735700   4.840366   8.918442
    48  H    5.298270   6.008509   4.857583   4.286699   8.992483
    49  Ca   3.366309   4.647064   3.521695   2.438509   6.267301
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505658   0.000000
    18  C    2.643965   1.385893   0.000000
    19  N    2.559324   1.402545   2.205620   0.000000
    20  C    3.699640   2.260014   2.204580   1.367246   0.000000
    21  N    3.780980   2.296901   1.414865   2.226754   1.349076
    22  H   10.892199  10.249474   9.099410  10.994830  10.419595
    23  H    9.546324   8.884418   7.677199   9.688444   9.122229
    24  H    9.329175   8.789229   7.738590   9.598561   9.164006
    25  H   10.445655   9.501465   8.254745   9.979568   9.149940
    26  H   10.249948   9.411744   8.309115   9.889510   9.185660
    27  H    8.671585   7.515911   6.184534   7.841593   6.851755
    28  H    7.719910   7.017853   6.110461   7.564450   7.101192
    29  H    5.597054   4.668676   3.800278   5.053960   4.556284
    30  H    8.420645   7.986601   6.865485   9.002472   8.655639
    31  H   10.101551   9.655073   8.527542  10.620835  10.211816
    32  H    8.895933   8.465985   7.425538   9.400418   9.057634
    33  H    9.838611   9.060880   7.757615   9.805902   9.119523
    34  H   10.252053   9.487360   8.256491  10.172609   9.499537
    35  H    7.754070   6.763488   5.388142   7.365566   6.568744
    36  H    8.626826   7.821549   6.750250   8.353200   7.732333
    37  H    7.082881   6.028524   5.030949   6.246213   5.486285
    38  H    2.196513   2.828845   3.018545   4.185269   4.911017
    39  H    2.196366   2.827437   3.052428   4.155533   4.892723
    40  H    2.174335   3.478421   4.145751   4.709454   5.737886
    41  H    1.099655   2.137920   3.347731   2.829608   4.062835
    42  H    1.099690   2.137714   3.314613   2.871047   4.082481
    43  H    3.062391   2.213351   1.079033   3.260896   3.233027
    44  H    2.845044   2.153037   3.188385   1.014674   2.123601
    45  H    4.669854   3.291787   3.257226   2.159292   1.079055
    46  O    7.829423   6.337988   5.334358   5.895618   4.543153
    47  H    8.339256   6.852563   5.894626   6.351939   5.007733
    48  H    8.386048   6.892676   5.940158   6.373369   5.018287
    49  Ca   5.990600   4.602989   3.353123   4.645157   3.524508
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229578   0.000000
    23  H    7.861485   1.773655   0.000000
    24  H    8.017324   1.768672   1.776969   0.000000
    25  H    8.013634   2.501139   2.540413   3.102116   0.000000
    26  H    8.160145   2.502262   3.098941   2.555376   1.756688
    27  H    5.696676   4.821350   3.771873   4.642896   2.815552
    28  H    6.184289   4.208169   3.895552   2.853042   3.852203
    29  H    3.736131   6.323545   5.429225   4.958560   5.407025
    30  H    7.368057   6.893676   5.214101   6.495336   7.005899
    31  H    8.934849   7.677025   6.155030   7.630761   7.844188
    32  H    7.862104   8.567536   6.885239   8.225684   8.451601
    33  H    7.812469   6.392810   4.866655   6.528409   5.899161
    34  H    8.276568   8.148615   6.606264   8.234015   7.535150
    35  H    5.252160   5.730267   4.096421   5.342695   4.615371
    36  H    6.699009   9.632820   7.933521   9.292606   8.702064
    37  H    4.644764   9.951063   8.289146   9.342322   8.641214
    38  H    4.400277   9.984879   8.500594   8.498123   9.835316
    39  H    4.411310   9.227034   7.946847   7.596379   9.189799
    40  H    5.511944  10.850524   9.527525   9.231091  10.893936
    41  H    4.339666  11.225115   9.999765   9.598711  10.817709
    42  H    4.325965  11.845448  10.436966  10.315628  11.361412
    43  H    2.192166   8.341894   6.853131   6.985438   7.685622
    44  H    3.199784  11.923345  10.653949  10.494696  10.912515
    45  H    2.170479  10.979518   9.743196   9.806374   9.515544
    46  O    4.049272   9.011588   7.903416   8.463358   6.920306
    47  H    4.606083   8.947546   8.005949   8.447227   6.755693
    48  H    4.634287   9.779602   8.641310   9.311549   7.641769
    49  Ca   2.434003   7.807442   6.441311   6.972647   6.203724
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885874   0.000000
    28  H    2.801689   4.217499   0.000000
    29  H    4.933803   4.248026   2.556888   0.000000
    30  H    8.000305   5.957432   7.601664   7.414196   0.000000
    31  H    9.041757   6.992201   9.056266   9.040497   1.774425
    32  H    9.568058   7.056092   9.141416   8.632600   1.776312
    33  H    7.318222   4.803502   7.666796   7.674872   2.536206
    34  H    8.983219   6.091308   9.179312   8.845523   3.097754
    35  H    5.737040   2.573049   5.471067   5.001341   3.603376
    36  H    9.943803   6.523221   9.474359   8.391924   4.055233
    37  H    9.642569   6.010341   8.743214   7.100095   5.537761
    38  H    9.835944   8.191076   7.545495   5.835787   6.618415
    39  H    8.894370   7.870542   6.368246   4.792215   7.228369
    40  H   10.641871   9.487949   8.125977   6.516962   8.118470
    41  H   10.452101   9.187598   7.799525   5.718238   9.314790
    42  H   11.251546   9.457131   8.772778   6.604207   8.853419
    43  H    7.801916   5.750464   5.685249   3.671514   5.884021
    44  H   10.754889   8.799494   8.368921   5.867309   9.960611
    45  H    9.572504   7.149579   7.628269   5.105587   9.442318
    46  O    7.535769   4.311193   6.830122   5.165183   8.338273
    47  H    7.254979   4.375827   6.670631   5.164089   8.995795
    48  H    8.373453   4.996220   7.783811   6.120428   8.722507
    49  Ca   6.741061   3.564360   5.527360   3.666108   6.394463
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769832   0.000000
    33  H    2.498723   3.098911   0.000000
    34  H    2.500158   2.555103   1.756109   0.000000
    35  H    4.735248   4.529247   2.839279   3.931826   0.000000
    36  H    4.309449   3.030785   3.835921   2.741545   4.216650
    37  H    6.386274   5.055461   5.394352   4.901157   4.248174
    38  H    8.258992   7.073112   8.383169   8.752802   6.760308
    39  H    8.969570   8.045309   8.846982   9.527848   6.929329
    40  H    9.767915   8.674737   9.976746  10.440372   8.300530
    41  H   11.028037   9.892954  10.704634  11.213842   8.511902
    42  H   10.463265   9.127805  10.326695  10.569040   8.373641
    43  H    7.583948   6.555790   6.932061   7.509796   4.697451
    44  H   11.574131  10.310726  10.804682  11.129221   8.376303
    45  H   10.936684   9.790752   9.686129  10.022655   7.100123
    46  O    9.457677   8.752916   7.466230   7.913712   5.014120
    47  H   10.122679   9.526990   8.036610   8.612239   5.543082
    48  H    9.725398   8.959743   7.735806   7.990448   5.503557
    49  Ca   7.756179   6.968839   6.104241   6.693623   3.412163
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553023   0.000000
    38  H    7.354366   6.404782   0.000000
    39  H    8.443969   7.398273   1.783714   0.000000
    40  H    9.117804   8.119531   1.767526   1.768813   0.000000
    41  H    9.660917   8.056350   3.093290   2.535984   2.490567
    42  H    8.734641   7.164405   2.534064   3.092844   2.490394
    43  H    6.228199   4.870893   2.655275   2.741241   4.003404
    44  H    9.220424   7.061729   4.761205   4.715030   5.002248
    45  H    8.207114   5.818351   5.973944   5.945910   6.761815
    46  O    6.814048   4.864237   8.188518   8.178948   9.473134
    47  H    7.697786   5.827850   8.812849   8.632197  10.001056
    48  H    6.747549   4.750587   8.735139   8.876478  10.074577
    49  Ca   5.582685   3.806680   5.989618   6.016740   7.360831
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760775   0.000000
    43  H    3.839948   3.777146   0.000000
    44  H    2.854406   2.928562   4.217833   0.000000
    45  H    4.932220   4.963668   4.250075   2.553015   0.000000
    46  O    8.316346   8.322852   5.643707   6.627151   4.221590
    47  H    8.724603   8.898383   6.226091   7.035785   4.604976
    48  H    8.919938   8.778373   6.280099   7.050129   4.592715
    49  Ca   6.603420   6.576095   3.394571   5.582908   3.816233
                   46         47         48         49
    46  O    0.000000
    47  H    0.979251   0.000000
    48  H    0.978781   1.590999   0.000000
    49  Ca   2.390850   3.045501   3.085624   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.263848   -3.189953   -1.962938
      2          6           0        3.850126   -3.603870   -0.523859
      3          6           0        2.495808   -3.080593   -0.135164
      4          6           0        2.104318   -2.038240    0.690813
      5          7           0        1.297423   -3.585337   -0.658304
      6          6           0        0.247707   -2.864492   -0.160847
      7          7           0        0.698585   -1.899909    0.668622
      8          6           0        3.373840    3.739910   -2.321270
      9          6           0        3.670826    3.414710   -0.832359
     10          6           0        2.444916    3.018843   -0.056137
     11          6           0        1.929820    1.778930    0.285589
     12          7           0        1.519023    3.938222    0.455317
     13          6           0        0.503473    3.262167    1.072952
     14          7           0        0.714441    1.931922    0.991789
     15          6           0       -4.030565    0.258179   -3.524811
     16          6           0       -4.993504    0.087901   -2.330848
     17          6           0       -4.278398   -0.023516   -1.010539
     18          6           0       -2.938058    0.059501   -0.668053
     19          7           0       -4.939494   -0.250348    0.205451
     20          6           0       -4.021981   -0.298502    1.217980
     21          7           0       -2.779090   -0.113070    0.727222
     22          1           0        5.260957   -3.581736   -2.190159
     23          1           0        4.295213   -2.099086   -2.067937
     24          1           0        3.572663   -3.587010   -2.717261
     25          1           0        4.587074   -3.222905    0.191608
     26          1           0        3.869789   -4.698713   -0.435643
     27          1           0        2.738531   -1.410096    1.297929
     28          1           0        1.224553   -4.369224   -1.297977
     29          1           0       -0.784065   -3.060626   -0.408763
     30          1           0        2.936162    2.875991   -2.835036
     31          1           0        4.302748    4.007815   -2.836119
     32          1           0        2.681496    4.584958   -2.422893
     33          1           0        4.393472    2.592680   -0.778747
     34          1           0        4.151481    4.279729   -0.355399
     35          1           0        2.347774    0.810637    0.058480
     36          1           0        1.597311    4.947174    0.384062
     37          1           0       -0.333751    3.749627    1.548025
     38          1           0       -3.431479    1.172376   -3.430236
     39          1           0       -3.353091   -0.599541   -3.619447
     40          1           0       -4.601738    0.333569   -4.455441
     41          1           0       -5.612039   -0.807986   -2.485906
     42          1           0       -5.686507    0.941107   -2.297610
     43          1           0       -2.103856    0.239771   -1.328297
     44          1           0       -5.942432   -0.359759    0.313659
     45          1           0       -4.283729   -0.464141    2.251620
     46          8           0       -0.453477   -0.434123    4.026472
     47          1           0       -0.316628   -1.316162    4.429228
     48          1           0       -0.487494    0.234762    4.740228
     49         20           0       -0.535194   -0.049822    1.668126
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1811179      0.1332700      0.1079923
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8948154717 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000027    0.000032    0.000064 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944254     A.U. after    6 cycles
            NFock=  6  Conv=0.63D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000262   -0.000000772    0.000000386
      3        6          -0.000001546    0.000001860   -0.000001708
      4        6           0.000003179    0.000000879    0.000002375
      5        7           0.000001200   -0.000002249    0.000001483
      6        6           0.000001381    0.000004180    0.000002929
      7        7          -0.000004374   -0.000006003   -0.000007253
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000924   -0.000000137   -0.000001748
     10        6          -0.000000224   -0.000000424   -0.000000411
     11        6           0.000001430    0.000002952    0.000000732
     12        7           0.000001051    0.000001574   -0.000002117
     13        6           0.000002575    0.000000710    0.000002452
     14        7          -0.000007647   -0.000008706   -0.000001441
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000462   -0.000000348   -0.000001527
     17        6           0.000001474    0.000001523    0.000000906
     18        6          -0.000001289   -0.000001955    0.000001939
     19        7          -0.000002142    0.000000052   -0.000003434
     20        6           0.000003240   -0.000001428    0.000003923
     21        7           0.000002597   -0.000004267   -0.000010673
     22        1          -0.000000084   -0.000000059   -0.000000098
     23        1          -0.000000079   -0.000000324   -0.000000207
     24        1          -0.000000212   -0.000000148   -0.000000297
     25        1           0.000000325   -0.000000339    0.000000429
     26        1           0.000000465    0.000000064    0.000000131
     27        1           0.000000571   -0.000000447   -0.000001072
     28        1          -0.000000646    0.000000162    0.000000102
     29        1          -0.000000355   -0.000000535   -0.000000982
     30        1          -0.000000351    0.000000067   -0.000000226
     31        1          -0.000000075    0.000000236    0.000000192
     32        1          -0.000000303    0.000000261   -0.000000077
     33        1           0.000000282    0.000000274   -0.000000038
     34        1          -0.000000057   -0.000000056    0.000000521
     35        1           0.000000189   -0.000000468   -0.000001512
     36        1           0.000000152    0.000000113    0.000001094
     37        1          -0.000000660   -0.000000213   -0.000000508
     38        1           0.000000304   -0.000000372   -0.000000453
     39        1           0.000000198   -0.000000250    0.000000123
     40        1           0.000000209   -0.000000388   -0.000000114
     41        1          -0.000000441   -0.000000430    0.000000928
     42        1           0.000000587   -0.000000769    0.000000024
     43        1          -0.000000178    0.000000578   -0.000000362
     44        1           0.000000286    0.000000332    0.000000843
     45        1          -0.000000885    0.000001214   -0.000000073
     46        8           0.000000917   -0.000008614   -0.000001618
     47        1           0.000000731    0.000002019   -0.000000827
     48        1           0.000001567    0.000002519    0.000003678
     49       20          -0.000002963    0.000016272    0.000011070
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016272 RMS     0.000002688

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000008058 RMS     0.000001383
 Search for a local minimum.
 Step number  61 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61
 DE= -5.88D-08 DEPred=-8.61D-09 R= 6.83D+00
 Trust test= 6.83D+00 RLast= 3.48D-03 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00010   0.00070   0.00110   0.00175   0.00229
     Eigenvalues ---    0.00230   0.00232   0.00251   0.00309   0.00365
     Eigenvalues ---    0.00477   0.00821   0.01005   0.01424   0.01450
     Eigenvalues ---    0.01603   0.01735   0.01787   0.01867   0.01904
     Eigenvalues ---    0.01936   0.02014   0.02029   0.02193   0.02247
     Eigenvalues ---    0.02346   0.02538   0.02850   0.03710   0.03823
     Eigenvalues ---    0.03891   0.04013   0.04086   0.04112   0.04264
     Eigenvalues ---    0.04472   0.04793   0.05256   0.05316   0.05332
     Eigenvalues ---    0.05342   0.05343   0.05371   0.05391   0.05545
     Eigenvalues ---    0.05548   0.05564   0.06056   0.06226   0.08811
     Eigenvalues ---    0.09381   0.09450   0.09504   0.09869   0.11010
     Eigenvalues ---    0.12636   0.12875   0.12912   0.13031   0.15195
     Eigenvalues ---    0.15652   0.15974   0.15983   0.15986   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16003   0.16006
     Eigenvalues ---    0.16007   0.16010   0.16013   0.16019   0.16049
     Eigenvalues ---    0.16067   0.16111   0.16444   0.16682   0.19360
     Eigenvalues ---    0.20196   0.21990   0.22221   0.22787   0.23381
     Eigenvalues ---    0.23429   0.23727   0.24165   0.24765   0.24993
     Eigenvalues ---    0.25324   0.27404   0.27457   0.28061   0.31973
     Eigenvalues ---    0.32005   0.32484   0.33710   0.33719   0.33779
     Eigenvalues ---    0.33795   0.33874   0.33908   0.34019   0.34027
     Eigenvalues ---    0.34094   0.34100   0.34115   0.34212   0.34238
     Eigenvalues ---    0.34320   0.34552   0.35724   0.36140   0.36246
     Eigenvalues ---    0.36326   0.36359   0.36413   0.39122   0.39287
     Eigenvalues ---    0.40342   0.42541   0.42618   0.43021   0.45349
     Eigenvalues ---    0.45450   0.45527   0.45583   0.45815   0.46798
     Eigenvalues ---    0.49071   0.49232   0.49714   0.52398   0.53013
     Eigenvalues ---    0.54345   0.54836   0.563971000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    61   60   59   58   57
 RFO step:  Lambda=-1.63283043D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    2.33503   -1.59241   -0.02267    0.47080   -0.19074
 Iteration  1 RMS(Cart)=  0.00050682 RMS(Int)=  0.00000013
 Iteration  2 RMS(Cart)=  0.00000018 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93574   0.00000   0.00000   0.00000   0.00000   2.93574
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07182
    R4        2.07388   0.00000   0.00000   0.00000   0.00000   2.07388
    R5        2.84030   0.00000   0.00000   0.00000   0.00000   2.84030
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07599   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61985   0.00000  -0.00001   0.00000   0.00000   2.61985
    R9        2.64870   0.00000   0.00001   0.00000   0.00001   2.64871
   R10        2.66961   0.00000   0.00001  -0.00001   0.00000   2.66961
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04001
   R12        2.58346   0.00000  -0.00001   0.00000  -0.00001   2.58345
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55059   0.00000   0.00000   0.00000   0.00000   2.55059
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60723   0.00000   0.00001  -0.00001   0.00000   4.60723
   R17        2.93414   0.00000  -0.00001   0.00001   0.00000   2.93414
   R18        2.07171   0.00000   0.00000   0.00000   0.00000   2.07171
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07334   0.00000   0.00000   0.00000   0.00000   2.07334
   R21        2.84219   0.00000   0.00000   0.00000   0.00000   2.84219
   R22        2.07080   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61813   0.00000  -0.00001   0.00001  -0.00001   2.61813
   R25        2.64840   0.00000   0.00003  -0.00001   0.00002   2.64841
   R26        2.67199   0.00000   0.00001  -0.00001   0.00000   2.67199
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58407   0.00000  -0.00002   0.00000  -0.00001   2.58406
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54983   0.00000   0.00000   0.00000   0.00001   2.54984
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60811   0.00000   0.00003  -0.00003   0.00000   4.60811
   R33        2.91643   0.00000   0.00000   0.00000   0.00000   2.91643
   R34        2.07320   0.00000   0.00000   0.00000   0.00000   2.07319
   R35        2.07320   0.00000   0.00000   0.00000   0.00000   2.07321
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84528   0.00000  -0.00001   0.00000   0.00000   2.84528
   R38        2.07805   0.00000   0.00000   0.00000   0.00000   2.07805
   R39        2.07811   0.00000   0.00000   0.00000   0.00000   2.07811
   R40        2.61896   0.00000  -0.00001   0.00000  -0.00001   2.61895
   R41        2.65043   0.00000   0.00001   0.00000   0.00001   2.65044
   R42        2.67371   0.00000   0.00001   0.00000   0.00001   2.67372
   R43        2.03908   0.00000   0.00000   0.00000   0.00000   2.03908
   R44        2.58372   0.00000  -0.00001   0.00000  -0.00001   2.58371
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54938   0.00000   0.00000   0.00000   0.00000   2.54938
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59960   0.00000  -0.00008   0.00003  -0.00004   4.59956
   R49        1.85052   0.00000   0.00000   0.00000   0.00000   1.85051
   R50        1.84963   0.00000   0.00000   0.00000   0.00000   1.84963
   R51        4.51805   0.00000   0.00002   0.00000   0.00002   4.51807
    A1        1.91702   0.00000   0.00000   0.00000   0.00000   1.91702
    A2        1.94061   0.00000   0.00000   0.00000   0.00000   1.94060
    A3        1.95259   0.00000   0.00000   0.00000   0.00000   1.95259
    A4        1.88603   0.00000   0.00000   0.00000   0.00000   1.88603
    A5        1.87694   0.00000   0.00000   0.00000   0.00000   1.87694
    A6        1.88828   0.00000   0.00000   0.00000   0.00000   1.88828
    A7        1.96791   0.00000  -0.00001   0.00000  -0.00001   1.96790
    A8        1.91047   0.00000   0.00000   0.00000   0.00000   1.91047
    A9        1.91256   0.00000   0.00000   0.00000   0.00000   1.91257
   A10        1.89250   0.00000   0.00002  -0.00001   0.00001   1.89251
   A11        1.92019   0.00000  -0.00001   0.00000  -0.00001   1.92019
   A12        1.85677   0.00000   0.00000   0.00000   0.00000   1.85677
   A13        2.30539   0.00000   0.00004  -0.00001   0.00003   2.30541
   A14        2.15137   0.00000  -0.00003   0.00000  -0.00003   2.15135
   A15        1.82522   0.00000  -0.00001   0.00001   0.00000   1.82522
   A16        1.92331   0.00000   0.00000   0.00000   0.00000   1.92331
   A17        2.22264   0.00000   0.00000   0.00000   0.00001   2.22264
   A18        2.13702   0.00000  -0.00001   0.00000  -0.00001   2.13702
   A19        1.90795   0.00000   0.00001  -0.00001   0.00000   1.90795
   A20        2.18349   0.00000  -0.00001   0.00001  -0.00001   2.18348
   A21        2.19170   0.00000   0.00001   0.00000   0.00001   2.19171
   A22        1.92191   0.00000   0.00000   0.00001   0.00000   1.92191
   A23        2.15882   0.00000   0.00001  -0.00001   0.00000   2.15882
   A24        2.20245   0.00000   0.00000   0.00000  -0.00001   2.20244
   A25        1.84635   0.00000   0.00000   0.00000   0.00000   1.84635
   A26        2.17904   0.00000   0.00004  -0.00001   0.00003   2.17907
   A27        2.24619   0.00000  -0.00007   0.00002  -0.00006   2.24613
   A28        1.93982   0.00000   0.00000   0.00000   0.00000   1.93982
   A29        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   A30        1.95070   0.00000   0.00001   0.00000   0.00000   1.95071
   A31        1.88709   0.00000   0.00000   0.00000   0.00000   1.88709
   A32        1.88769   0.00000   0.00000   0.00000   0.00000   1.88769
   A33        1.87888   0.00000   0.00000   0.00000   0.00000   1.87888
   A34        1.97591   0.00000   0.00001  -0.00001   0.00000   1.97592
   A35        1.90728   0.00000   0.00000   0.00000   0.00000   1.90727
   A36        1.91252   0.00000   0.00000   0.00000   0.00001   1.91253
   A37        1.89106   0.00000   0.00002  -0.00001   0.00001   1.89107
   A38        1.91751   0.00000  -0.00002   0.00001  -0.00001   1.91750
   A39        1.85554   0.00000  -0.00001   0.00000   0.00000   1.85553
   A40        2.29949   0.00000   0.00007  -0.00003   0.00004   2.29953
   A41        2.15817   0.00000  -0.00005   0.00001  -0.00004   2.15812
   A42        1.82498   0.00000  -0.00001   0.00001   0.00000   1.82498
   A43        1.92403   0.00000   0.00001   0.00000   0.00000   1.92403
   A44        2.22345   0.00000   0.00000   0.00000   0.00001   2.22346
   A45        2.13562   0.00000  -0.00001   0.00000  -0.00001   2.13561
   A46        1.90833   0.00000   0.00001  -0.00002  -0.00001   1.90832
   A47        2.18439   0.00000  -0.00002   0.00001  -0.00001   2.18438
   A48        2.19043   0.00000   0.00001   0.00001   0.00002   2.19044
   A49        1.92210   0.00000  -0.00001   0.00002   0.00001   1.92211
   A50        2.15528   0.00000   0.00001  -0.00001   0.00000   2.15528
   A51        2.20580   0.00000  -0.00001   0.00000  -0.00001   2.20579
   A52        1.84534   0.00000   0.00000  -0.00001  -0.00001   1.84533
   A53        2.08413   0.00000   0.00003   0.00001   0.00004   2.08416
   A54        2.35237   0.00000  -0.00003   0.00000  -0.00004   2.35233
   A55        1.94547   0.00000   0.00000   0.00000  -0.00001   1.94546
   A56        1.94526   0.00000   0.00001   0.00000   0.00001   1.94526
   A57        1.91749   0.00000   0.00000   0.00000   0.00000   1.91749
   A58        1.89833   0.00000   0.00000   0.00000   0.00000   1.89833
   A59        1.87639   0.00000   0.00001   0.00000   0.00001   1.87641
   A60        1.87838   0.00000  -0.00001   0.00000  -0.00002   1.87836
   A61        1.97167   0.00000  -0.00001   0.00001   0.00000   1.97167
   A62        1.90896   0.00000  -0.00001   0.00000  -0.00001   1.90895
   A63        1.90814   0.00000   0.00001  -0.00001   0.00001   1.90814
   A64        1.90764   0.00000  -0.00001   0.00000  -0.00001   1.90763
   A65        1.90732   0.00000   0.00001   0.00000   0.00001   1.90733
   A66        1.85656   0.00000   0.00001   0.00000   0.00000   1.85656
   A67        2.30717   0.00000   0.00000   0.00000   0.00000   2.30717
   A68        2.15120   0.00000   0.00000   0.00000   0.00000   2.15120
   A69        1.82482   0.00000   0.00000   0.00000   0.00000   1.82481
   A70        1.92310   0.00000   0.00000   0.00000   0.00000   1.92310
   A71        2.22243   0.00000   0.00000   0.00000   0.00000   2.22243
   A72        2.13759   0.00000   0.00000   0.00000   0.00000   2.13758
   A73        1.90863   0.00000   0.00000   0.00000   0.00000   1.90863
   A74        2.18438   0.00000   0.00000   0.00000  -0.00001   2.18437
   A75        2.19018   0.00000   0.00000   0.00000   0.00001   2.19018
   A76        1.92198   0.00000   0.00001   0.00000   0.00001   1.92199
   A77        2.15558   0.00000   0.00000   0.00000   0.00000   2.15558
   A78        2.20563   0.00000  -0.00001   0.00000  -0.00001   2.20562
   A79        1.84626   0.00000  -0.00001   0.00000  -0.00001   1.84625
   A80        2.07330   0.00000  -0.00003  -0.00002  -0.00005   2.07325
   A81        2.36354   0.00000   0.00003   0.00002   0.00006   2.36360
   A82        1.89703   0.00000   0.00001   0.00000   0.00001   1.89704
   A83        2.15947   0.00000  -0.00004   0.00001  -0.00003   2.15944
   A84        2.22469  -0.00001   0.00004  -0.00001   0.00003   2.22472
   A85        1.81694   0.00000  -0.00001   0.00003   0.00002   1.81696
   A86        1.86328   0.00000   0.00000  -0.00004  -0.00003   1.86325
   A87        1.83912   0.00000  -0.00003  -0.00008  -0.00012   1.83900
   A88        1.96745   0.00001   0.00011   0.00008   0.00019   1.96764
   A89        1.96785   0.00000   0.00025   0.00006   0.00031   1.96816
   A90        1.99176  -0.00001  -0.00032  -0.00006  -0.00038   1.99139
    D1        3.12620   0.00000   0.00001  -0.00002   0.00000   3.12620
    D2        1.01807   0.00000   0.00000  -0.00001  -0.00001   1.01806
    D3       -1.01195   0.00000   0.00000  -0.00001  -0.00001  -1.01196
    D4        1.03948   0.00000   0.00002  -0.00002   0.00000   1.03948
    D5       -1.06864   0.00000   0.00000  -0.00001  -0.00001  -1.06865
    D6       -3.09867   0.00000   0.00000  -0.00001  -0.00001  -3.09868
    D7       -1.07399   0.00000   0.00002  -0.00002   0.00000  -1.07399
    D8        3.10107   0.00000   0.00000  -0.00001  -0.00001   3.10107
    D9        1.07105   0.00000   0.00000  -0.00001  -0.00001   1.07104
   D10       -1.81812   0.00000   0.00000   0.00004   0.00003  -1.81808
   D11        1.26214   0.00000  -0.00001   0.00003   0.00003   1.26216
   D12        0.30024   0.00000   0.00000   0.00003   0.00003   0.30028
   D13       -2.90269   0.00000   0.00000   0.00003   0.00003  -2.90266
   D14        2.32430   0.00000   0.00001   0.00003   0.00004   2.32433
   D15       -0.87864   0.00000   0.00001   0.00003   0.00003  -0.87860
   D16        3.08184   0.00000   0.00001  -0.00001   0.00000   3.08184
   D17       -0.08181   0.00000  -0.00001  -0.00001  -0.00002  -0.08182
   D18       -0.00677   0.00000   0.00001  -0.00001   0.00000  -0.00677
   D19        3.11277   0.00000  -0.00001   0.00000  -0.00001   3.11276
   D20       -3.09181   0.00000   0.00001   0.00000   0.00000  -3.09181
   D21        0.06008   0.00000   0.00001   0.00000   0.00001   0.06009
   D22        0.00276   0.00000   0.00001  -0.00001   0.00000   0.00276
   D23       -3.12854   0.00000   0.00001  -0.00001   0.00001  -3.12853
   D24        0.00831   0.00000  -0.00002   0.00002   0.00000   0.00830
   D25       -2.98204   0.00000   0.00016   0.00002   0.00018  -2.98186
   D26       -3.11252   0.00000   0.00000   0.00001   0.00001  -3.11250
   D27        0.18033   0.00000   0.00018   0.00002   0.00020   0.18052
   D28        0.00241   0.00000  -0.00002   0.00002   0.00000   0.00241
   D29       -3.13597   0.00000   0.00003   0.00000   0.00003  -3.13594
   D30        3.13364   0.00000  -0.00003   0.00002  -0.00001   3.13363
   D31       -0.00474   0.00000   0.00002   0.00000   0.00002  -0.00472
   D32       -0.00644   0.00000   0.00002  -0.00002   0.00000  -0.00643
   D33        2.97605   0.00000  -0.00015  -0.00003  -0.00018   2.97587
   D34        3.13184   0.00000  -0.00002   0.00000  -0.00003   3.13182
   D35       -0.16885   0.00000  -0.00020  -0.00002  -0.00021  -0.16907
   D36        0.78107   0.00000  -0.00010  -0.00005  -0.00014   0.78092
   D37        2.86586   0.00000   0.00003   0.00004   0.00007   2.86593
   D38       -1.29334   0.00000  -0.00036  -0.00009  -0.00045  -1.29379
   D39       -2.17367   0.00000   0.00011  -0.00003   0.00008  -2.17359
   D40       -0.08888   0.00001   0.00024   0.00005   0.00029  -0.08859
   D41        2.03511   0.00000  -0.00015  -0.00008  -0.00023   2.03488
   D42       -1.04109   0.00000  -0.00002   0.00001  -0.00001  -1.04109
   D43        1.06827   0.00000   0.00001   0.00000   0.00000   1.06827
   D44        3.09496   0.00000   0.00000   0.00000   0.00000   3.09496
   D45       -3.12891   0.00000  -0.00002   0.00001  -0.00001  -3.12891
   D46       -1.01955   0.00000   0.00001  -0.00001   0.00000  -1.01955
   D47        1.00714   0.00000   0.00000   0.00000   0.00000   1.00715
   D48        1.06977   0.00000  -0.00002   0.00002  -0.00001   1.06976
   D49       -3.10407   0.00000   0.00001   0.00000   0.00000  -3.10406
   D50       -1.07737   0.00000   0.00000   0.00001   0.00000  -1.07737
   D51        1.70304   0.00000   0.00009   0.00000   0.00008   1.70312
   D52       -1.39709   0.00000   0.00004   0.00002   0.00006  -1.39703
   D53       -0.41546   0.00000   0.00007   0.00001   0.00008  -0.41539
   D54        2.76760   0.00000   0.00002   0.00003   0.00005   2.76765
   D55       -2.43577   0.00000   0.00008   0.00000   0.00008  -2.43569
   D56        0.74729   0.00000   0.00003   0.00002   0.00006   0.74735
   D57       -3.10621   0.00000  -0.00005   0.00002  -0.00003  -3.10623
   D58        0.02126   0.00000  -0.00001   0.00002   0.00001   0.02127
   D59       -0.00028   0.00000  -0.00001   0.00000   0.00000  -0.00028
   D60        3.12719   0.00000   0.00003   0.00000   0.00003   3.12722
   D61        3.11073   0.00000   0.00004  -0.00002   0.00002   3.11075
   D62       -0.03974   0.00000   0.00004   0.00000   0.00004  -0.03970
   D63        0.00110   0.00000   0.00000   0.00000   0.00000   0.00110
   D64        3.13382   0.00000   0.00001   0.00001   0.00002   3.13383
   D65       -0.00065   0.00000   0.00001   0.00000   0.00001  -0.00064
   D66        3.09311   0.00000  -0.00005  -0.00005  -0.00010   3.09301
   D67       -3.12895   0.00000  -0.00002   0.00000  -0.00002  -3.12898
   D68       -0.03520   0.00000  -0.00008  -0.00005  -0.00013  -0.03533
   D69       -0.00158   0.00000   0.00000   0.00001   0.00001  -0.00157
   D70        3.14060   0.00000  -0.00001  -0.00001  -0.00002   3.14058
   D71       -3.13426   0.00000   0.00000  -0.00001  -0.00001  -3.13427
   D72        0.00793   0.00000  -0.00002  -0.00003  -0.00004   0.00789
   D73        0.00135   0.00000  -0.00001   0.00000  -0.00001   0.00134
   D74       -3.08153   0.00000   0.00006   0.00006   0.00012  -3.08141
   D75       -3.14086   0.00000   0.00001   0.00001   0.00002  -3.14084
   D76        0.05945   0.00000   0.00008   0.00007   0.00015   0.05960
   D77       -0.08914   0.00000   0.00010   0.00003   0.00013  -0.08900
   D78       -2.10171   0.00000   0.00005   0.00002   0.00007  -2.10164
   D79        1.89510   0.00000   0.00017  -0.00002   0.00015   1.89525
   D80        2.98757   0.00000   0.00003  -0.00003  -0.00001   2.98756
   D81        0.97499   0.00000  -0.00003  -0.00005  -0.00007   0.97492
   D82       -1.31138   0.00000   0.00009  -0.00009   0.00001  -1.31137
   D83       -1.06374   0.00000   0.00004   0.00000   0.00004  -1.06370
   D84        3.09056   0.00000   0.00007  -0.00001   0.00005   3.09061
   D85        1.06415   0.00000   0.00006   0.00000   0.00005   1.06421
   D86        1.06092   0.00000   0.00005  -0.00001   0.00004   1.06096
   D87       -1.06797   0.00000   0.00007  -0.00001   0.00006  -1.06791
   D88       -3.09437   0.00000   0.00006   0.00000   0.00006  -3.09431
   D89        3.14136   0.00000   0.00003  -0.00001   0.00002   3.14138
   D90        1.01247   0.00000   0.00006  -0.00001   0.00004   1.01251
   D91       -1.01394   0.00000   0.00005  -0.00001   0.00004  -1.01390
   D92        0.06005   0.00000  -0.00063  -0.00018  -0.00081   0.05924
   D93       -3.08464   0.00000  -0.00055  -0.00017  -0.00072  -3.08535
   D94        2.18968   0.00000  -0.00065  -0.00018  -0.00083   2.18885
   D95       -0.95500   0.00000  -0.00057  -0.00017  -0.00074  -0.95574
   D96       -2.06830   0.00000  -0.00065  -0.00018  -0.00082  -2.06912
   D97        1.07020   0.00000  -0.00056  -0.00017  -0.00073   1.06947
   D98        3.13936   0.00000   0.00007   0.00001   0.00008   3.13944
   D99        0.01041   0.00000   0.00012   0.00001   0.00013   0.01053
   D100       0.00044   0.00000   0.00000   0.00000   0.00000   0.00044
   D101      -3.12851   0.00000   0.00005   0.00000   0.00005  -3.12847
   D102      -3.13964   0.00000  -0.00007   0.00000  -0.00007  -3.13971
   D103       0.00043   0.00000  -0.00008  -0.00001  -0.00009   0.00034
   D104      -0.00042   0.00000  -0.00001   0.00001   0.00000  -0.00041
   D105       3.13966   0.00000  -0.00001  -0.00001  -0.00002   3.13964
   D106      -0.00030   0.00000   0.00001  -0.00001   0.00000  -0.00030
   D107       3.12946   0.00000  -0.00003  -0.00004  -0.00006   3.12939
   D108       3.12938   0.00000  -0.00004  -0.00001  -0.00005   3.12933
   D109      -0.02405   0.00000  -0.00008  -0.00004  -0.00011  -0.02416
   D110       0.00025   0.00000   0.00001  -0.00002   0.00000   0.00024
   D111      -3.13984   0.00000   0.00000  -0.00001  -0.00002  -3.13985
   D112      -3.13982   0.00000   0.00002   0.00000   0.00002  -3.13980
   D113       0.00328   0.00000   0.00001   0.00000   0.00001   0.00329
   D114       0.00003   0.00000  -0.00001   0.00001   0.00000   0.00003
   D115      -3.12679   0.00000   0.00004   0.00005   0.00008  -3.12670
   D116       3.14006   0.00000   0.00000   0.00001   0.00001   3.14007
   D117       0.01324   0.00000   0.00005   0.00005   0.00010   0.01334
   D118      -1.08240   0.00000  -0.00004  -0.00004  -0.00008  -1.08248
   D119       0.90211   0.00000   0.00000   0.00002   0.00002   0.90214
   D120      -3.10677   0.00000   0.00017   0.00012   0.00030  -3.10648
   D121       2.04297   0.00000  -0.00010  -0.00007  -0.00017   2.04280
   D122      -2.25570   0.00000  -0.00005  -0.00002  -0.00007  -2.25577
   D123       0.01860   0.00000   0.00012   0.00009   0.00021   0.01880
   D124      -0.41815   0.00000   0.00051  -0.00002   0.00049  -0.41767
   D125      -2.38884   0.00000   0.00043  -0.00005   0.00038  -2.38846
   D126       1.62024   0.00000   0.00033  -0.00016   0.00017   1.62041
   D127       2.64770   0.00000   0.00067  -0.00002   0.00065   2.64835
   D128       0.67701   0.00000   0.00058  -0.00004   0.00054   0.67756
   D129      -1.59709   0.00000   0.00048  -0.00015   0.00033  -1.59675
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.003357     0.001800     NO 
 RMS     Displacement     0.000507     0.001200     YES
 Predicted change in Energy=-5.175795D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341510   -3.176338    1.615514
      3          6           0       -2.087930   -2.776412    0.889102
      4          6           0       -1.841762   -1.816424   -0.080344
      5          7           0       -0.830987   -3.334089    1.160524
      6          6           0        0.112674   -2.722019    0.383447
      7          7           0       -0.464117   -1.778858   -0.390823
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.699869    3.816904    1.347891
     10          6           0       -1.713125    3.287745    0.343695
     11          6           0       -1.362707    1.995652   -0.012933
     12          7           0       -0.881698    4.105608   -0.433464
     13          6           0       -0.077993    3.322234   -1.214635
     14          7           0       -0.338902    2.017938   -0.987921
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873264   -0.032052    1.069298
     17          6           0        4.864886   -0.170101   -0.040262
     18          6           0        3.488537   -0.010954   -0.072270
     19          7           0        5.210299   -0.516478   -1.354743
     20          6           0        4.080765   -0.558576   -2.123987
     21          7           0        2.999099   -0.254691   -1.377222
     22          1           0       -4.321255   -2.952556    3.553946
     23          1           0       -3.328717   -1.553476    3.103064
     24          1           0       -2.559638   -3.048044    3.679611
     25          1           0       -4.202345   -2.786781    1.061142
     26          1           0       -3.442827   -4.270223    1.616554
     27          1           0       -2.563635   -1.181661   -0.571622
     28          1           0       -0.655249   -4.081444    1.823509
     29          1           0        1.161072   -2.976926    0.402688
     30          1           0       -1.549983    3.347500    3.163955
     31          1           0       -2.812576    4.573091    3.392793
     32          1           0       -1.302511    5.005838    2.577479
     33          1           0       -3.460263    3.047482    1.522868
     34          1           0       -3.228944    4.684238    0.930049
     35          1           0       -1.770112    1.075395    0.375658
     36          1           0       -0.884170    5.120032   -0.421973
     37          1           0        0.651462    3.718650   -1.903840
     38          1           0        4.675149    1.227709    2.411748
     39          1           0        4.541969   -0.519164    2.746923
     40          1           0        6.002303    0.368858    3.202454
     41          1           0        6.458654   -0.959788    1.145902
     42          1           0        6.587026    0.764704    0.814271
     43          1           0        2.842858    0.268397    0.745884
     44          1           0        6.152523   -0.704429   -1.681012
     45          1           0        4.084472   -0.804216   -3.174705
     46          8           0       -0.045389   -0.604193   -4.023245
     47          1           0       -0.321991   -1.496613   -4.316517
     48          1           0       -0.140585    0.016302   -4.774203
     49         20           0        0.604916   -0.085736   -1.781702
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553526   0.000000
     3  C    2.545316   1.503023   0.000000
     4  C    3.610032   2.640936   1.386362   0.000000
     5  N    3.264652   2.556292   1.401635   2.205613   0.000000
     6  C    4.413912   3.695373   2.258607   2.203412   1.367105
     7  N    4.615220   3.775941   2.295668   1.412697   2.227110
     8  C    6.995964   7.575668   7.216058   6.638864   7.793447
     9  C    6.726834   7.027713   6.637527   5.874571   7.393546
    10  C    6.744723   6.786275   6.100159   5.123368   6.730087
    11  C    5.932230   5.772087   4.910419   3.842651   5.483236
    12  N    8.011881   7.954604   7.111004   6.009733   7.608710
    13  C    8.061266   7.803315   6.757147   5.550072   7.107392
    14  N    6.896367   6.540186   5.437656   4.217181   5.788105
    15  C    9.117364   9.275094   8.076633   7.789973   7.167833
    16  C    9.827031   9.751766   8.422861   8.001705   7.473871
    17  C    9.159584   8.895167   7.483197   6.905875   6.625381
    18  C    8.006225   7.714779   6.298332   5.627777   5.587602
    19  N    9.901480   9.435608   7.962806   7.283235   7.124790
    20  C    9.334348   8.713594   7.214590   6.390226   6.528154
    21  N    8.142769   7.595776   6.113359   5.249270   5.531040
    22  H    1.095148   2.183460   3.481402   4.543869   4.249236
    23  H    1.096358   2.201511   2.817224   3.523389   3.630799
    24  H    1.097449   2.210946   2.843102   4.021131   3.068526
    25  H    2.178906   1.095499   2.121427   2.795878   3.416940
    26  H    2.182725   1.098567   2.143922   3.385853   2.811764
    27  H    4.015940   3.060619   2.214326   1.079528   3.261188
    28  H    3.327165   2.842266   2.151465   3.187912   1.014382
    29  H    5.283314   4.667329   3.291325   3.255318   2.161060
    30  H    6.270504   6.940296   6.554894   6.105467   7.012441
    31  H    7.250701   7.968196   7.797997   7.336966   8.451817
    32  H    7.947604   8.487102   8.001931   7.341531   8.472572
    33  H    5.903988   6.225642   6.016867   5.370979   6.911500
    34  H    7.641439   7.891210   7.547508   6.723376   8.372388
    35  H    4.874489   4.699337   3.898852   2.928428   4.576191
    36  H    8.878548   8.889298   8.094552   7.010572   8.601121
    37  H    9.034337   8.710369   7.582257   6.338639   7.831291
    38  H    8.967494   9.181309   8.005665   7.612319   7.259001
    39  H    8.213688   8.395826   7.245842   7.101291   6.269698
    40  H    9.860245  10.118974   8.983106   8.779611   8.035866
    41  H   10.171373  10.058670   8.741291   8.434122   7.666576
    42  H   10.779018  10.712125   9.370164   8.860419   8.482153
    43  H    7.260225   7.132241   5.796899   5.193726   5.162070
    44  H   10.833034  10.349594   8.877144   8.228443   7.984915
    45  H    9.912130   9.149774   7.648701   6.761647   7.025397
    46  O    8.106928   7.019683   5.746448   4.499214   5.911088
    47  H    8.083939   6.864981   5.644015   4.511889   5.799429
    48  H    8.901871   7.827346   6.607906   5.318383   6.850019
    49  Ca   6.787820   6.055343   4.650199   3.446177   4.611975
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349717   0.000000
     8  C    7.619735   6.921497   0.000000
     9  C    7.183179   6.271703   1.552678   0.000000
    10  C    6.281113   5.269725   2.552190   1.504022   0.000000
    11  C    4.958860   3.898357   3.567460   2.637575   1.385453
    12  N    6.947849   5.899418   3.344962   2.561703   1.401480
    13  C    6.254855   5.181591   4.470766   3.699388   2.259035
    14  N    4.954973   3.845499   4.617132   3.777097   2.296541
    15  C    6.274722   6.678988   8.270198   8.747794   7.847545
    16  C    6.394584   6.733920   9.130030   9.401632   8.312692
    17  C    5.410668   5.577568   8.628107   8.663065   7.441395
    18  C    4.353619   4.341709   7.491540   7.413887   6.173470
    19  N    5.819921   5.892515   9.561619   9.415582   8.080260
    20  C    5.168506   5.014868   9.139938   8.784973   7.379214
    21  N    4.185583   3.910234   7.874091   7.515474   6.141292
    22  H    5.455726   5.640593   7.562060   7.302134   7.486615
    23  H    4.539272   4.523713   5.916667   5.684810   5.801869
    24  H    4.255849   4.750840   7.340209   7.251489   7.210211
    25  H    4.368393   4.135028   7.501392   6.778518   6.603848
    26  H    4.069285   4.371404   8.661064   8.125625   7.857157
    27  H    3.232258   2.190276   6.326833   5.356187   4.640772
    28  H    2.124034   3.200266   8.451364   8.172550   7.590382
    29  H    1.079113   2.169393   8.197267   7.871239   6.892793
    30  H    6.880023   6.332069   1.096300   2.200151   2.825607
    31  H    8.416168   7.757465   1.095314   2.183151   3.486819
    32  H    8.156978   7.452906   1.097166   2.208633   2.847848
    33  H    6.881228   5.994386   2.176043   1.095822   2.121478
    34  H    8.143576   7.152662   2.181926   1.098535   2.142828
    35  H    4.238549   3.231080   3.911214   3.053777   2.213315
    36  H    7.946078   6.911736   3.454209   2.850846   2.151903
    37  H    6.855960   5.810019   5.358859   4.670634   3.290648
    38  H    6.366359   6.580722   7.358109   7.888385   7.023578
    39  H    5.482448   6.040958   8.108847   8.555875   7.706767
    40  H    7.224129   7.703175   8.931350   9.542338   8.730420
    41  H    6.630102   7.138428  10.072565  10.331318   9.244623
    42  H    7.366144   7.592139   9.484012   9.790153   8.687905
    43  H    4.065446   4.052090   6.576148   6.608792   5.480438
    44  H    6.694209   6.826340  10.514305  10.391417   9.050156
    45  H    5.666885   5.421216   9.860468   9.372081   7.920569
    46  O    4.891738   3.840528   8.507316   7.445902   6.082654
    47  H    4.876496   3.938393   9.206533   8.122393   6.822236
    48  H    5.844988   4.747767   8.779399   7.646864   6.274400
    49  Ca   3.446761   2.438040   6.749710   5.995545   4.612050
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204570   0.000000
    13  C    2.203269   1.367423   0.000000
    14  N    1.413957   2.227200   1.349318   0.000000
    15  C    7.235892   7.757596   7.121762   6.761361   0.000000
    16  C    7.592238   8.062756   7.203127   6.857522   1.543308
    17  C    6.593493   7.173530   6.165031   5.724070   2.542110
    18  C    5.250196   6.014607   5.013509   4.427653   3.064955
    19  N    7.163495   7.702263   6.536158   6.111583   3.872954
    20  C    6.372756   7.017017   5.760458   5.240470   4.775364
    21  N    5.094181   5.912992   4.721156   4.056925   4.447891
    22  H    6.779410   8.806116   8.950845   7.822628  10.141905
    23  H    5.115755   7.107754   7.278893   6.199206   8.774874
    24  H    6.364464   8.420665   8.407892   7.237520   8.558367
    25  H    5.664702   7.795227   7.714240   6.496936  10.009768
    26  H    6.800244   8.995360   8.774003   7.480549   9.824937
    27  H    3.442337   5.550065   5.184298   3.919206   8.477320
    28  H    6.387810   8.495471   8.023589   6.723591   7.347687
    29  H    5.591846   7.418514   6.620455   5.397442   5.591524
    30  H    3.457626   3.736677   4.619463   4.524657   7.474251
    31  H    4.510464   4.311273   5.501907   5.642564   9.163979
    32  H    3.971785   3.170690   4.325979   4.750597   8.061427
    33  H    2.804420   3.405270   4.359950   4.136051   9.162702
    34  H    3.405958   2.775526   4.047619   4.374941   9.652099
    35  H    1.078822   3.259778   3.231189   2.190000   7.336868
    36  H    3.187170   1.014491   2.123750   3.200094   8.302784
    37  H    3.255937   2.159241   1.079006   2.170749   7.182520
    38  H    6.551681   6.874306   6.334828   6.109248   1.097087
    39  H    6.986151   7.805097   7.196827   6.648973   1.097094
    40  H    8.199301   8.635547   8.074843   7.777505   1.094530
    41  H    8.441044   9.057230   8.163063   7.721840   2.171882
    42  H    8.086888   8.276492   7.421583   7.265464   2.171308
    43  H    4.609338   5.476073   4.658425   4.023750   2.921797
    44  H    8.157917   8.612381   7.433091   7.073207   4.332574
    45  H    6.892592   7.502241   6.180256   5.684436   5.826934
    46  O    4.957532   5.980649   4.827647   4.021804   8.383891
    47  H    5.639135   6.839317   5.736069   4.840651   8.918000
    48  H    5.299160   6.009466   4.858356   4.287400   8.991948
    49  Ca   3.366343   4.647057   3.521674   2.438509   6.267191
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505658   0.000000
    18  C    2.643963   1.385889   0.000000
    19  N    2.559329   1.402551   2.205619   0.000000
    20  C    3.699641   2.260015   2.204579   1.367243   0.000000
    21  N    3.780986   2.296907   1.414871   2.226756   1.349076
    22  H   10.891787  10.249174   9.099193  10.994554  10.419405
    23  H    9.546067   8.884220   7.677049   9.688251   9.122079
    24  H    9.328654   8.788832   7.738278   9.598201   9.163742
    25  H   10.445405   9.501304   8.254665   9.979410   9.149856
    26  H   10.249445   9.411383   8.308869   9.889175   9.185445
    27  H    8.671533   7.515885   6.184553   7.841543   6.851725
    28  H    7.719319   7.017416   6.110141   7.564054   7.100926
    29  H    5.596553   4.668266   3.799956   5.053573   4.555997
    30  H    8.421018   7.986931   6.865788   9.002797   8.655927
    31  H   10.101969   9.655422   8.527846  10.621174  10.212102
    32  H    8.896442   8.466387   7.425868   9.400800   9.057933
    33  H    9.838901   9.061144   7.757856   9.806177   9.119776
    34  H   10.252461   9.487687   8.256756  10.172932   9.499794
    35  H    7.754274   6.763687   5.388338   7.365764   6.568931
    36  H    8.627327   7.821948   6.750547   8.353614   7.732660
    37  H    7.083398   6.028952   5.031262   6.246664   5.486643
    38  H    2.196508   2.828820   3.018721   4.185096   4.910906
    39  H    2.196372   2.827458   3.052186   4.155759   4.892854
    40  H    2.174336   3.478419   4.145732   4.709473   5.737893
    41  H    1.099657   2.137916   3.347510   2.829866   4.062943
    42  H    1.099688   2.137721   3.314850   2.870789   4.082373
    43  H    3.062389   2.213347   1.079034   3.260895   3.233026
    44  H    2.845045   2.153039   3.188382   1.014675   2.123601
    45  H    4.669858   3.291790   3.257224   2.159291   1.079055
    46  O    7.828907   6.337460   5.333927   5.894985   4.542512
    47  H    8.338652   6.851984   5.894145   6.351299   5.007132
    48  H    8.385416   6.892001   5.939650   6.372481   5.017362
    49  Ca   5.990540   4.602942   3.353062   4.645146   3.524523
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229435   0.000000
    23  H    7.861365   1.773654   0.000000
    24  H    8.017103   1.768673   1.776969   0.000000
    25  H    8.013606   2.501138   2.540415   3.102115   0.000000
    26  H    8.159999   2.502273   3.098943   2.555376   1.756687
    27  H    5.696689   4.821370   3.771859   4.642885   2.815617
    28  H    6.184090   4.208135   3.895551   2.853021   3.852174
    29  H    3.735905   6.323522   5.429222   4.958525   5.407028
    30  H    7.368325   6.893675   5.214132   6.495251   7.006157
    31  H    8.935104   7.677072   6.155093   7.630723   7.844473
    32  H    7.862358   8.567516   6.885227   8.225574   8.451817
    33  H    7.812696   6.392733   4.866533   6.528254   5.899364
    34  H    8.276777   8.148533   6.606135   8.233847   7.535304
    35  H    5.252341   5.730116   4.096213   5.342490   4.615414
    36  H    6.699248   9.632661   7.933310   9.292343   8.702160
    37  H    4.645015   9.950896   8.288922   9.342068   8.641249
    38  H    4.400335   9.985715   8.501458   8.498922   9.836166
    39  H    4.411232   9.226561   7.946341   7.595918   9.189503
    40  H    5.511940  10.850400   9.527496   9.230912  10.893948
    41  H    4.339567  11.223914   9.998779   9.597400  10.816745
    42  H    4.326087  11.845439  10.437169  10.315459  11.361536
    43  H    2.192170   8.341718   6.853018   6.985163   7.685595
    44  H    3.199788  11.923041  10.653741  10.494312  10.912328
    45  H    2.170474  10.979360   9.743056   9.806151   9.515476
    46  O    4.048764   9.011751   7.903522   8.463323   6.920619
    47  H    4.605590   8.947518   8.005862   8.447015   6.755805
    48  H    4.633630   9.780091   8.641743   9.311767   7.642409
    49  Ca   2.433980   7.807366   6.441171   6.972490   6.203803
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885911   0.000000
    28  H    2.801617   4.217503   0.000000
    29  H    4.933758   4.248023   2.556895   0.000000
    30  H    8.000438   5.957795   7.601747   7.414363   0.000000
    31  H    9.041927   6.992548   9.056361   9.040651   1.774424
    32  H    9.568157   7.056374   9.141450   8.632698   1.776311
    33  H    7.318325   4.803798   7.666816   7.674962   2.536207
    34  H    8.983285   6.091504   9.179289   8.845552   3.097759
    35  H    5.737023   2.573193   5.471031   5.001388   3.603542
    36  H    9.943802   6.523368   9.474268   8.391889   4.055126
    37  H    9.642534   6.010383   8.743117   7.100036   5.537748
    38  H    9.836723   8.191798   7.546275   5.836438   6.619033
    39  H    8.894107   7.870276   6.368171   4.792337   7.227509
    40  H   10.641739   9.488048   8.125864   6.516938   8.118547
    41  H   10.450828   9.186992   7.798173   5.717131   9.314695
    42  H   11.251315   9.457464   8.772357   6.603800   8.854534
    43  H    7.801728   5.750535   5.684992   3.671282   5.884301
    44  H   10.754514   8.799427   8.368492   5.866910   9.960945
    45  H    9.572334   7.149533   7.628061   5.105357   9.442586
    46  O    7.535894   4.311465   6.829915   5.164716   8.338796
    47  H    7.254920   4.375889   6.670258   5.163497   8.996157
    48  H    8.373820   4.996796   7.783714   6.119961   8.723395
    49  Ca   6.741090   3.564416   5.527318   3.666040   6.394546
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769832   0.000000
    33  H    2.498720   3.098912   0.000000
    34  H    2.500165   2.555111   1.756107   0.000000
    35  H    4.735368   4.529354   2.839336   3.931830   0.000000
    36  H    4.309331   3.030637   3.835899   2.741504   4.216657
    37  H    6.386232   5.055402   5.394356   4.901106   4.248168
    38  H    8.259544   7.073482   8.383711   8.753154   6.760936
    39  H    8.968698   8.044396   8.846185   9.526988   6.928772
    40  H    9.768004   8.674819   9.976783  10.440414   8.300627
    41  H   11.028009   9.893118  10.704450  11.213883   8.511630
    42  H   10.464469   9.129125  10.327691  10.570214   8.374406
    43  H    7.584224   6.556079   6.932269   7.510016   4.697638
    44  H   11.574486  10.311131  10.804969  11.129569   8.376504
    45  H   10.936943   9.791013   9.686371  10.022883   7.100293
    46  O    9.458288   8.753420   7.466958   7.914395   5.014582
    47  H   10.123131   9.527354   8.037161   8.612766   5.543355
    48  H    9.726442   8.960623   7.737016   7.991625   5.504371
    49  Ca   7.756244   6.968850   6.104336   6.693634   3.412212
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553031   0.000000
    38  H    7.354331   6.404620   0.000000
    39  H    8.443069   7.397615   1.783716   0.000000
    40  H    9.117765   8.119535   1.767534   1.768804   0.000000
    41  H    9.661238   8.056811   3.093283   2.535961   2.490575
    42  H    8.735900   7.165532   2.534084   3.092850   2.490385
    43  H    6.228402   4.871089   2.655687   2.740691   4.003364
    44  H    9.220877   7.062221   4.760932   4.715381   5.002275
    45  H    8.207414   5.818675   5.973782   5.946110   6.761829
    46  O    6.814650   4.864612   8.188313   8.178402   9.472704
    47  H    7.698279   5.828172   8.812655   8.631668  10.000580
    48  H    6.748546   4.751178   8.734797   8.875830  10.074047
    49  Ca   5.582675   3.806631   5.989738   6.016368   7.360724
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760776   0.000000
    43  H    3.839588   3.777538   0.000000
    44  H    2.854886   2.928068   4.217831   0.000000
    45  H    4.932402   4.963488   4.250073   2.553020   0.000000
    46  O    8.315594   8.322522   5.643401   6.626479   4.220874
    47  H    8.723724   8.897924   6.225708   7.035110   4.604353
    48  H    8.919100   8.777920   6.279796   7.049148   4.591595
    49  Ca   6.603112   6.576318   3.394479   5.582908   3.816278
                   46         47         48         49
    46  O    0.000000
    47  H    0.979250   0.000000
    48  H    0.978782   1.591005   0.000000
    49  Ca   2.390859   3.045491   3.085651   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.263211   -3.190508   -1.962963
      2          6           0        3.849370   -3.604555   -0.523956
      3          6           0        2.495175   -3.081000   -0.135208
      4          6           0        2.103896   -2.038664    0.690890
      5          7           0        1.296690   -3.585411   -0.658450
      6          6           0        0.247126   -2.864394   -0.160931
      7          7           0        0.698194   -1.900018    0.668678
      8          6           0        3.374773    3.739572   -2.320982
      9          6           0        3.671665    3.414150   -0.832101
     10          6           0        2.445667    3.018444   -0.055940
     11          6           0        1.930321    1.778625    0.285743
     12          7           0        1.519940    3.937998    0.455525
     13          6           0        0.504252    3.262123    1.073117
     14          7           0        0.714960    1.931834    0.991931
     15          6           0       -4.030393    0.259567   -3.524833
     16          6           0       -4.993368    0.088331   -2.331034
     17          6           0       -4.278344   -0.023023   -1.010675
     18          6           0       -2.938021    0.059917   -0.668120
     19          7           0       -4.939517   -0.249800    0.205289
     20          6           0       -4.022061   -0.297990    1.217862
     21          7           0       -2.779131   -0.112640    0.727171
     22          1           0        5.260227   -3.582498   -2.190236
     23          1           0        4.294846   -2.099632   -2.067785
     24          1           0        3.571938   -3.587274   -2.717358
     25          1           0        4.586406   -3.223894    0.191582
     26          1           0        3.868749   -4.699417   -0.435913
     27          1           0        2.738225   -1.410744    1.298115
     28          1           0        1.223669   -4.369205   -1.298221
     29          1           0       -0.784687   -3.060277   -0.408881
     30          1           0        2.936938    2.875794   -2.834853
     31          1           0        4.303743    4.007353   -2.835782
     32          1           0        2.682594    4.584764   -2.422530
     33          1           0        4.394155    2.591977   -0.778566
     34          1           0        4.152476    4.279022   -0.355028
     35          1           0        2.348093    0.810252    0.058641
     36          1           0        1.598430    4.946936    0.384279
     37          1           0       -0.332876    3.749730    1.548206
     38          1           0       -3.431872    1.174094   -3.429894
     39          1           0       -3.352392   -0.597716   -3.619671
     40          1           0       -4.601505    0.334895   -4.455507
     41          1           0       -5.611303   -0.807913   -2.486431
     42          1           0       -5.686926    0.941077   -2.297633
     43          1           0       -2.103778    0.240168   -1.328318
     44          1           0       -5.942469   -0.359136    0.313444
     45          1           0       -4.283867   -0.463585    2.251495
     46          8           0       -0.454386   -0.434601    4.026322
     47          1           0       -0.317598   -1.316751    4.428851
     48          1           0       -0.488869    0.234047    4.740279
     49         20           0       -0.535241   -0.049629    1.668046
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1811181      0.1332697      0.1079911
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8929921723 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000030    0.000022    0.000089 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944261     A.U. after    6 cycles
            NFock=  6  Conv=0.49D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000820    0.000000769    0.000000117
      3        6           0.000000910   -0.000001528    0.000000578
      4        6           0.000002542    0.000001118    0.000001237
      5        7          -0.000002055   -0.000000536   -0.000000220
      6        6           0.000003350    0.000003917   -0.000000104
      7        7          -0.000003660   -0.000004922   -0.000002468
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000002404   -0.000002977   -0.000001113
     10        6           0.000002062    0.000007478   -0.000003227
     11        6          -0.000000181   -0.000000220    0.000000505
     12        7          -0.000002233   -0.000003998    0.000002776
     13        6           0.000004969   -0.000001614   -0.000002789
     14        7          -0.000005157   -0.000003593    0.000000991
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000001215   -0.000000098   -0.000000545
     17        6           0.000003749   -0.000001781   -0.000001580
     18        6          -0.000003871    0.000000710    0.000000222
     19        7          -0.000000994    0.000000878    0.000000917
     20        6          -0.000000529   -0.000001638    0.000001469
     21        7           0.000007776   -0.000002821   -0.000004593
     22        1          -0.000000133   -0.000000150   -0.000000060
     23        1          -0.000000060   -0.000000494   -0.000000168
     24        1          -0.000000190   -0.000000156   -0.000000168
     25        1           0.000000369   -0.000000091    0.000000218
     26        1           0.000000176    0.000000129    0.000000367
     27        1           0.000000473   -0.000000495   -0.000000546
     28        1          -0.000000171    0.000000285   -0.000000285
     29        1          -0.000000183   -0.000000112   -0.000000258
     30        1          -0.000000433   -0.000000049   -0.000000396
     31        1          -0.000000110    0.000000270    0.000000129
     32        1          -0.000000330    0.000000391   -0.000000235
     33        1           0.000000442    0.000000015   -0.000000006
     34        1           0.000000081    0.000000012    0.000001347
     35        1          -0.000000152    0.000000301   -0.000000794
     36        1           0.000000468   -0.000000497   -0.000000286
     37        1          -0.000000186    0.000000336   -0.000000233
     38        1           0.000000178   -0.000000075   -0.000000194
     39        1           0.000000081   -0.000000082   -0.000000071
     40        1           0.000000304   -0.000000110   -0.000000307
     41        1           0.000000212    0.000000067    0.000000206
     42        1           0.000000152    0.000000155    0.000000045
     43        1           0.000000062   -0.000000112   -0.000000001
     44        1          -0.000000052    0.000000085    0.000000364
     45        1          -0.000000517    0.000000942    0.000000060
     46        8           0.000002771   -0.000005406   -0.000002346
     47        1          -0.000000560    0.000002024   -0.000000099
     48        1           0.000000047    0.000000922    0.000004298
     49       20          -0.000005627    0.000012368    0.000005140
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012368 RMS     0.000002181

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000005723 RMS     0.000001177
 Search for a local minimum.
 Step number  62 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
 DE= -7.20D-08 DEPred=-5.18D-09 R= 1.39D+01
 Trust test= 1.39D+01 RLast= 2.47D-03 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00010   0.00069   0.00107   0.00184   0.00229
     Eigenvalues ---    0.00230   0.00234   0.00255   0.00286   0.00362
     Eigenvalues ---    0.00431   0.00792   0.00977   0.01408   0.01434
     Eigenvalues ---    0.01573   0.01635   0.01774   0.01853   0.01900
     Eigenvalues ---    0.01936   0.02006   0.02030   0.02166   0.02237
     Eigenvalues ---    0.02338   0.02507   0.02666   0.03666   0.03827
     Eigenvalues ---    0.03888   0.04014   0.04086   0.04116   0.04248
     Eigenvalues ---    0.04392   0.04792   0.04999   0.05314   0.05328
     Eigenvalues ---    0.05341   0.05343   0.05370   0.05389   0.05546
     Eigenvalues ---    0.05547   0.05560   0.05714   0.06136   0.08649
     Eigenvalues ---    0.09375   0.09450   0.09500   0.10092   0.10954
     Eigenvalues ---    0.11999   0.12861   0.12897   0.12985   0.15000
     Eigenvalues ---    0.15637   0.15966   0.15981   0.15986   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16007   0.16009   0.16014   0.16025   0.16033
     Eigenvalues ---    0.16060   0.16136   0.16355   0.16701   0.19360
     Eigenvalues ---    0.20049   0.21924   0.22289   0.22817   0.23380
     Eigenvalues ---    0.23429   0.23969   0.24230   0.24856   0.25073
     Eigenvalues ---    0.25948   0.27414   0.27450   0.28054   0.31976
     Eigenvalues ---    0.31990   0.32498   0.33711   0.33719   0.33779
     Eigenvalues ---    0.33797   0.33873   0.33908   0.34019   0.34025
     Eigenvalues ---    0.34094   0.34100   0.34115   0.34211   0.34238
     Eigenvalues ---    0.34320   0.34552   0.35724   0.36141   0.36247
     Eigenvalues ---    0.36327   0.36360   0.36413   0.38837   0.39268
     Eigenvalues ---    0.40359   0.42524   0.42650   0.43029   0.45355
     Eigenvalues ---    0.45450   0.45533   0.45582   0.45828   0.46968
     Eigenvalues ---    0.49037   0.49227   0.49671   0.52457   0.52986
     Eigenvalues ---    0.54329   0.54889   0.566881000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    62   61   60   59   58
 RFO step:  Lambda=-9.78565726D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.82271   -1.11327    0.15405    0.15503   -0.01852
 Iteration  1 RMS(Cart)=  0.00035189 RMS(Int)=  0.00000004
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93574   0.00000   0.00000   0.00000   0.00000   2.93574
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07182   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07388   0.00000   0.00000   0.00000   0.00000   2.07388
    R5        2.84030   0.00000   0.00000   0.00000   0.00000   2.84030
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07599   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61985   0.00000   0.00000   0.00000   0.00000   2.61985
    R9        2.64871   0.00000   0.00001   0.00000   0.00000   2.64871
   R10        2.66961   0.00000  -0.00001   0.00000  -0.00001   2.66961
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04001
   R12        2.58345   0.00000   0.00000   0.00000   0.00000   2.58346
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55059   0.00000   0.00000   0.00000   0.00000   2.55059
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60723   0.00000   0.00000  -0.00001   0.00000   4.60722
   R17        2.93414   0.00000   0.00000   0.00000   0.00000   2.93414
   R18        2.07171   0.00000   0.00000   0.00000   0.00000   2.07171
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07334   0.00000   0.00000   0.00000   0.00000   2.07334
   R21        2.84219   0.00000   0.00000   0.00000   0.00000   2.84219
   R22        2.07080   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61813   0.00000   0.00000   0.00000   0.00000   2.61812
   R25        2.64841   0.00000   0.00001  -0.00001   0.00000   2.64842
   R26        2.67199   0.00000   0.00000   0.00000   0.00000   2.67199
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58406   0.00000  -0.00001   0.00001   0.00000   2.58405
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54984   0.00000   0.00001   0.00000   0.00000   2.54984
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60811   0.00000  -0.00004  -0.00002  -0.00006   4.60806
   R33        2.91643   0.00000   0.00000   0.00000   0.00000   2.91643
   R34        2.07319   0.00000   0.00000   0.00000   0.00000   2.07319
   R35        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84528   0.00000   0.00000   0.00000   0.00000   2.84528
   R38        2.07805   0.00000   0.00000   0.00000   0.00000   2.07805
   R39        2.07811   0.00000   0.00000   0.00000   0.00000   2.07811
   R40        2.61895   0.00000   0.00000   0.00000   0.00000   2.61895
   R41        2.65044   0.00000   0.00001  -0.00001   0.00000   2.65044
   R42        2.67372   0.00000   0.00001   0.00000   0.00000   2.67372
   R43        2.03908   0.00000   0.00000   0.00000   0.00000   2.03908
   R44        2.58371   0.00000  -0.00001   0.00000   0.00000   2.58371
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54938   0.00000   0.00000   0.00000   0.00000   2.54938
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59956   0.00000   0.00000   0.00003   0.00003   4.59958
   R49        1.85051   0.00000   0.00000   0.00000   0.00000   1.85051
   R50        1.84963   0.00000   0.00000   0.00000   0.00000   1.84963
   R51        4.51807   0.00000  -0.00001   0.00000  -0.00001   4.51806
    A1        1.91702   0.00000   0.00000   0.00000   0.00000   1.91702
    A2        1.94060   0.00000   0.00000   0.00000   0.00000   1.94060
    A3        1.95259   0.00000   0.00000   0.00000   0.00000   1.95258
    A4        1.88603   0.00000   0.00000   0.00000   0.00000   1.88603
    A5        1.87694   0.00000   0.00000   0.00000   0.00000   1.87695
    A6        1.88828   0.00000   0.00000   0.00000   0.00000   1.88829
    A7        1.96790   0.00000  -0.00001   0.00001   0.00000   1.96790
    A8        1.91047   0.00000   0.00000   0.00000   0.00000   1.91047
    A9        1.91257   0.00000   0.00000  -0.00001   0.00000   1.91257
   A10        1.89251   0.00000   0.00001   0.00000   0.00001   1.89252
   A11        1.92019   0.00000  -0.00001   0.00000   0.00000   1.92018
   A12        1.85677   0.00000   0.00000   0.00000   0.00000   1.85677
   A13        2.30541   0.00000   0.00002  -0.00001   0.00001   2.30543
   A14        2.15135   0.00000  -0.00002   0.00001  -0.00001   2.15134
   A15        1.82522   0.00000   0.00000  -0.00001   0.00000   1.82522
   A16        1.92331   0.00000   0.00000   0.00000   0.00000   1.92331
   A17        2.22264   0.00000   0.00001   0.00000   0.00000   2.22264
   A18        2.13702   0.00000  -0.00001   0.00000  -0.00001   2.13701
   A19        1.90795   0.00000   0.00000   0.00001   0.00000   1.90795
   A20        2.18348   0.00000  -0.00001   0.00000  -0.00001   2.18347
   A21        2.19171   0.00000   0.00001  -0.00001   0.00000   2.19171
   A22        1.92191   0.00000   0.00000  -0.00001   0.00000   1.92191
   A23        2.15882   0.00000   0.00000   0.00000   0.00001   2.15883
   A24        2.20244   0.00000   0.00000   0.00000   0.00000   2.20244
   A25        1.84635   0.00000   0.00000   0.00000   0.00000   1.84635
   A26        2.17907   0.00000   0.00003   0.00001   0.00004   2.17911
   A27        2.24613   0.00000  -0.00005  -0.00001  -0.00007   2.24607
   A28        1.93982   0.00000   0.00000   0.00000   0.00000   1.93982
   A29        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   A30        1.95071   0.00000   0.00000   0.00000   0.00000   1.95071
   A31        1.88709   0.00000   0.00000   0.00000   0.00000   1.88709
   A32        1.88769   0.00000   0.00000   0.00000   0.00000   1.88769
   A33        1.87888   0.00000   0.00000   0.00000   0.00000   1.87888
   A34        1.97592   0.00000  -0.00001   0.00000  -0.00001   1.97590
   A35        1.90727   0.00000   0.00000   0.00000   0.00000   1.90728
   A36        1.91253   0.00000   0.00000  -0.00001   0.00000   1.91253
   A37        1.89107   0.00000   0.00000   0.00000   0.00000   1.89107
   A38        1.91750   0.00000   0.00000   0.00001   0.00001   1.91751
   A39        1.85553   0.00000   0.00000   0.00000   0.00000   1.85554
   A40        2.29953  -0.00001   0.00002  -0.00002   0.00000   2.29952
   A41        2.15812   0.00001  -0.00002   0.00003   0.00001   2.15813
   A42        1.82498   0.00000   0.00000  -0.00001   0.00000   1.82498
   A43        1.92403   0.00000   0.00000   0.00000   0.00000   1.92403
   A44        2.22346   0.00000   0.00001  -0.00001   0.00000   2.22347
   A45        2.13561   0.00000  -0.00001   0.00001   0.00000   2.13560
   A46        1.90832   0.00000  -0.00001   0.00002   0.00001   1.90833
   A47        2.18438   0.00000  -0.00001   0.00000  -0.00001   2.18438
   A48        2.19044   0.00000   0.00001  -0.00001   0.00000   2.19044
   A49        1.92211   0.00000   0.00001  -0.00002  -0.00001   1.92210
   A50        2.15528   0.00000   0.00000   0.00001   0.00001   2.15528
   A51        2.20579   0.00000  -0.00001   0.00001   0.00000   2.20580
   A52        1.84533   0.00000   0.00000   0.00001   0.00001   1.84534
   A53        2.08416   0.00000   0.00006   0.00001   0.00006   2.08423
   A54        2.35233   0.00000  -0.00006  -0.00002  -0.00008   2.35225
   A55        1.94546   0.00000   0.00000   0.00000   0.00000   1.94546
   A56        1.94526   0.00000   0.00000   0.00000   0.00000   1.94527
   A57        1.91749   0.00000   0.00000   0.00000  -0.00001   1.91748
   A58        1.89833   0.00000   0.00000   0.00000   0.00000   1.89834
   A59        1.87641   0.00000   0.00001   0.00000   0.00001   1.87642
   A60        1.87836   0.00000  -0.00001   0.00000  -0.00001   1.87835
   A61        1.97167   0.00000   0.00000   0.00000   0.00000   1.97167
   A62        1.90895   0.00000   0.00000   0.00000   0.00000   1.90895
   A63        1.90814   0.00000   0.00000   0.00000   0.00000   1.90814
   A64        1.90763   0.00000   0.00000   0.00000   0.00000   1.90764
   A65        1.90733   0.00000   0.00001   0.00000   0.00001   1.90734
   A66        1.85656   0.00000   0.00000   0.00000   0.00000   1.85656
   A67        2.30717   0.00000   0.00000  -0.00001  -0.00001   2.30716
   A68        2.15120   0.00000   0.00000   0.00000   0.00001   2.15121
   A69        1.82481   0.00000   0.00000   0.00000   0.00000   1.82481
   A70        1.92310   0.00000   0.00000   0.00000   0.00000   1.92310
   A71        2.22243   0.00000   0.00000   0.00000   0.00000   2.22243
   A72        2.13758   0.00000   0.00000   0.00000   0.00000   2.13758
   A73        1.90863   0.00000   0.00000   0.00000   0.00000   1.90863
   A74        2.18437   0.00000  -0.00001   0.00000   0.00000   2.18437
   A75        2.19018   0.00000   0.00001   0.00000   0.00000   2.19019
   A76        1.92199   0.00000   0.00000   0.00000   0.00000   1.92199
   A77        2.15558   0.00000   0.00001   0.00000   0.00001   2.15559
   A78        2.20562   0.00000  -0.00001   0.00000  -0.00001   2.20561
   A79        1.84625   0.00000   0.00000   0.00000   0.00000   1.84625
   A80        2.07325   0.00000  -0.00003  -0.00002  -0.00005   2.07321
   A81        2.36360   0.00000   0.00004   0.00001   0.00005   2.36364
   A82        1.89704   0.00000   0.00001   0.00000   0.00001   1.89705
   A83        2.15944   0.00000   0.00003   0.00004   0.00008   2.15952
   A84        2.22472   0.00000  -0.00005  -0.00004  -0.00009   2.22463
   A85        1.81696   0.00000   0.00006   0.00002   0.00007   1.81703
   A86        1.86325   0.00000  -0.00003  -0.00004  -0.00007   1.86318
   A87        1.83900   0.00000  -0.00013   0.00015   0.00002   1.83902
   A88        1.96764   0.00000   0.00011   0.00000   0.00010   1.96774
   A89        1.96816   0.00000   0.00014  -0.00006   0.00008   1.96823
   A90        1.99139   0.00000  -0.00015  -0.00005  -0.00019   1.99119
    D1        3.12620   0.00000   0.00000   0.00000   0.00000   3.12620
    D2        1.01806   0.00000  -0.00001   0.00000  -0.00001   1.01805
    D3       -1.01196   0.00000  -0.00001   0.00000  -0.00001  -1.01197
    D4        1.03948   0.00000   0.00000   0.00000   0.00000   1.03948
    D5       -1.06865   0.00000  -0.00001   0.00000  -0.00001  -1.06866
    D6       -3.09868   0.00000  -0.00001   0.00000  -0.00001  -3.09868
    D7       -1.07399   0.00000   0.00000   0.00000   0.00000  -1.07399
    D8        3.10107   0.00000  -0.00001   0.00000  -0.00001   3.10106
    D9        1.07104   0.00000  -0.00001   0.00000  -0.00001   1.07103
   D10       -1.81808   0.00000   0.00013  -0.00004   0.00009  -1.81799
   D11        1.26216   0.00000   0.00013  -0.00004   0.00009   1.26225
   D12        0.30028   0.00000   0.00014  -0.00004   0.00010   0.30037
   D13       -2.90266   0.00000   0.00013  -0.00004   0.00009  -2.90256
   D14        2.32433   0.00000   0.00014  -0.00004   0.00010   2.32443
   D15       -0.87860   0.00000   0.00013  -0.00004   0.00010  -0.87851
   D16        3.08184   0.00000   0.00000   0.00001   0.00001   3.08184
   D17       -0.08182   0.00000  -0.00003  -0.00001  -0.00003  -0.08186
   D18       -0.00677   0.00000   0.00000   0.00000   0.00001  -0.00676
   D19        3.11276   0.00000  -0.00002  -0.00001  -0.00003   3.11273
   D20       -3.09181   0.00000   0.00000   0.00000   0.00000  -3.09181
   D21        0.06009   0.00000   0.00001   0.00000   0.00001   0.06010
   D22        0.00276   0.00000   0.00000   0.00000   0.00000   0.00276
   D23       -3.12853   0.00000   0.00000   0.00000   0.00001  -3.12852
   D24        0.00830   0.00000  -0.00001  -0.00001  -0.00002   0.00829
   D25       -2.98186   0.00000   0.00014   0.00001   0.00014  -2.98171
   D26       -3.11250   0.00000   0.00002   0.00000   0.00002  -3.11249
   D27        0.18052   0.00000   0.00016   0.00002   0.00018   0.18070
   D28        0.00241   0.00000   0.00000  -0.00001  -0.00001   0.00240
   D29       -3.13594   0.00000   0.00002   0.00000   0.00002  -3.13592
   D30        3.13363   0.00000  -0.00001  -0.00001  -0.00002   3.13362
   D31       -0.00472   0.00000   0.00001   0.00000   0.00002  -0.00470
   D32       -0.00643   0.00000   0.00001   0.00001   0.00002  -0.00642
   D33        2.97587   0.00000  -0.00014   0.00000  -0.00014   2.97573
   D34        3.13182   0.00000  -0.00002   0.00000  -0.00002   3.13180
   D35       -0.16907   0.00000  -0.00016  -0.00001  -0.00017  -0.16924
   D36        0.78092   0.00000  -0.00009   0.00008  -0.00001   0.78091
   D37        2.86593   0.00000   0.00004   0.00007   0.00011   2.86604
   D38       -1.29379   0.00000  -0.00021   0.00008  -0.00014  -1.29393
   D39       -2.17359   0.00000   0.00008   0.00010   0.00018  -2.17341
   D40       -0.08859   0.00000   0.00021   0.00009   0.00030  -0.08829
   D41        2.03488   0.00000  -0.00004   0.00009   0.00005   2.03493
   D42       -1.04109   0.00000   0.00000   0.00001   0.00001  -1.04108
   D43        1.06827   0.00000   0.00000   0.00001   0.00001   1.06828
   D44        3.09496   0.00000   0.00000   0.00001   0.00001   3.09497
   D45       -3.12891   0.00000   0.00000   0.00001   0.00001  -3.12890
   D46       -1.01955   0.00000   0.00000   0.00001   0.00001  -1.01954
   D47        1.00715   0.00000   0.00000   0.00001   0.00001   1.00716
   D48        1.06976   0.00000   0.00000   0.00001   0.00002   1.06978
   D49       -3.10406   0.00000   0.00000   0.00001   0.00001  -3.10405
   D50       -1.07737   0.00000   0.00001   0.00001   0.00001  -1.07735
   D51        1.70312   0.00000  -0.00001   0.00006   0.00005   1.70317
   D52       -1.39703   0.00000   0.00001   0.00007   0.00008  -1.39695
   D53       -0.41539   0.00000   0.00000   0.00006   0.00006  -0.41533
   D54        2.76765   0.00000   0.00001   0.00007   0.00009   2.76773
   D55       -2.43569   0.00000  -0.00001   0.00005   0.00005  -2.43564
   D56        0.74735   0.00000   0.00001   0.00007   0.00008   0.74742
   D57       -3.10623   0.00000   0.00001   0.00002   0.00004  -3.10619
   D58        0.02127   0.00000   0.00004   0.00001   0.00005   0.02132
   D59       -0.00028   0.00000   0.00000   0.00001   0.00001  -0.00027
   D60        3.12722   0.00000   0.00002   0.00000   0.00002   3.12724
   D61        3.11075   0.00000  -0.00002  -0.00002  -0.00003   3.11072
   D62       -0.03970   0.00000   0.00001  -0.00003  -0.00001  -0.03971
   D63        0.00110   0.00000   0.00000   0.00000  -0.00001   0.00109
   D64        3.13383   0.00000   0.00003  -0.00001   0.00001   3.13385
   D65       -0.00064   0.00000   0.00000  -0.00002  -0.00001  -0.00065
   D66        3.09301   0.00000  -0.00008  -0.00004  -0.00012   3.09289
   D67       -3.12898   0.00000  -0.00002   0.00000  -0.00002  -3.12900
   D68       -0.03533   0.00000  -0.00010  -0.00002  -0.00013  -0.03546
   D69       -0.00157   0.00000   0.00001  -0.00001   0.00000  -0.00157
   D70        3.14058   0.00000  -0.00001   0.00000  -0.00001   3.14057
   D71       -3.13427   0.00000  -0.00002   0.00000  -0.00002  -3.13429
   D72        0.00789   0.00000  -0.00004   0.00001  -0.00003   0.00785
   D73        0.00134   0.00000  -0.00001   0.00001   0.00001   0.00135
   D74       -3.08141   0.00000   0.00010   0.00004   0.00014  -3.08127
   D75       -3.14084   0.00000   0.00001   0.00001   0.00002  -3.14082
   D76        0.05960   0.00000   0.00011   0.00003   0.00015   0.05975
   D77       -0.08900   0.00000  -0.00001  -0.00016  -0.00016  -0.08916
   D78       -2.10164   0.00000  -0.00006  -0.00012  -0.00018  -2.10182
   D79        1.89525   0.00000  -0.00007   0.00001  -0.00007   1.89519
   D80        2.98756   0.00000  -0.00012  -0.00018  -0.00031   2.98725
   D81        0.97492   0.00000  -0.00017  -0.00015  -0.00032   0.97460
   D82       -1.31137   0.00000  -0.00019  -0.00002  -0.00021  -1.31158
   D83       -1.06370   0.00000   0.00001   0.00001   0.00002  -1.06368
   D84        3.09061   0.00000   0.00002   0.00001   0.00003   3.09064
   D85        1.06421   0.00000   0.00002   0.00001   0.00003   1.06424
   D86        1.06096   0.00000   0.00002   0.00001   0.00003   1.06099
   D87       -1.06791   0.00000   0.00002   0.00001   0.00003  -1.06788
   D88       -3.09431   0.00000   0.00002   0.00001   0.00003  -3.09428
   D89        3.14138   0.00000   0.00001   0.00001   0.00002   3.14140
   D90        1.01251   0.00000   0.00001   0.00001   0.00002   1.01253
   D91       -1.01390   0.00000   0.00001   0.00001   0.00002  -1.01388
   D92        0.05924   0.00000  -0.00037  -0.00003  -0.00040   0.05884
   D93       -3.08535   0.00000  -0.00033  -0.00005  -0.00037  -3.08573
   D94        2.18885   0.00000  -0.00037  -0.00004  -0.00041   2.18845
   D95       -0.95574   0.00000  -0.00033  -0.00005  -0.00038  -0.95612
   D96       -2.06912   0.00000  -0.00037  -0.00004  -0.00040  -2.06952
   D97        1.06947   0.00000  -0.00033  -0.00005  -0.00038   1.06910
   D98        3.13944   0.00000   0.00003  -0.00001   0.00002   3.13946
   D99        0.01053   0.00000   0.00005  -0.00001   0.00004   0.01058
   D100       0.00044   0.00000   0.00000   0.00000   0.00000   0.00044
   D101      -3.12847   0.00000   0.00002   0.00000   0.00002  -3.12845
   D102      -3.13971   0.00000  -0.00003   0.00000  -0.00002  -3.13973
   D103       0.00034   0.00000  -0.00004   0.00001  -0.00003   0.00031
   D104      -0.00041   0.00000   0.00000  -0.00001   0.00000  -0.00042
   D105       3.13964   0.00000  -0.00001   0.00000  -0.00001   3.13963
   D106      -0.00030   0.00000   0.00000   0.00001   0.00001  -0.00030
   D107       3.12939   0.00000  -0.00004   0.00001  -0.00004   3.12935
   D108       3.12933   0.00000  -0.00002   0.00000  -0.00002   3.12932
   D109      -0.02416   0.00000  -0.00006   0.00000  -0.00006  -0.02422
   D110       0.00024   0.00000  -0.00001   0.00001   0.00001   0.00025
   D111      -3.13985   0.00000  -0.00002   0.00000  -0.00002  -3.13987
   D112      -3.13980   0.00000   0.00001   0.00001   0.00002  -3.13979
   D113       0.00329   0.00000  -0.00001  -0.00001  -0.00001   0.00328
   D114       0.00003   0.00000   0.00001  -0.00001  -0.00001   0.00003
   D115      -3.12670   0.00000   0.00006  -0.00001   0.00005  -3.12666
   D116       3.14007   0.00000   0.00002   0.00000   0.00002   3.14010
   D117       0.01334   0.00000   0.00007   0.00001   0.00008   0.01342
   D118      -1.08248   0.00000  -0.00013  -0.00001  -0.00014  -1.08263
   D119       0.90214   0.00000  -0.00003  -0.00002  -0.00004   0.90209
   D120      -3.10648   0.00000   0.00013  -0.00015  -0.00002  -3.10650
   D121       2.04280   0.00000  -0.00019  -0.00002  -0.00020   2.04259
   D122      -2.25577   0.00000  -0.00008  -0.00002  -0.00010  -2.25587
   D123       0.01880   0.00000   0.00008  -0.00016  -0.00008   0.01872
   D124      -0.41767   0.00000   0.00015  -0.00018  -0.00003  -0.41770
   D125      -2.38846   0.00000   0.00010  -0.00026  -0.00017  -2.38863
   D126       1.62041   0.00000  -0.00005  -0.00016  -0.00021   1.62021
   D127       2.64835   0.00000   0.00017  -0.00021  -0.00004   2.64832
   D128       0.67756   0.00000   0.00011  -0.00029  -0.00017   0.67739
   D129      -1.59675   0.00000  -0.00003  -0.00018  -0.00021  -1.59696
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.002040     0.001800     NO 
 RMS     Displacement     0.000352     0.001200     YES
 Predicted change in Energy=-2.917376D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341409   -3.176544    1.615590
      3          6           0       -2.087861   -2.776563    0.889150
      4          6           0       -1.841757   -1.816627   -0.080363
      5          7           0       -0.830875   -3.334123    1.160621
      6          6           0        0.112747   -2.722034    0.383509
      7          7           0       -0.464117   -1.778984   -0.390841
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.699791    3.817119    1.347788
     10          6           0       -1.713016    3.287865    0.343673
     11          6           0       -1.362816    1.995738   -0.013037
     12          7           0       -0.881282    4.105631   -0.433261
     13          6           0       -0.077609    3.322175   -1.214381
     14          7           0       -0.338835    2.017910   -0.987842
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873232   -0.032736    1.069437
     17          6           0        4.864875   -0.170658   -0.040154
     18          6           0        3.488552   -0.011302   -0.072206
     19          7           0        5.210270   -0.517145   -1.354612
     20          6           0        4.080751   -0.559107   -2.123883
     21          7           0        2.999112   -0.255019   -1.377163
     22          1           0       -4.321228   -2.952606    3.553967
     23          1           0       -3.328857   -1.553466    3.102905
     24          1           0       -2.559601   -3.047853    3.679686
     25          1           0       -4.202284   -2.787184    1.061145
     26          1           0       -3.442578   -4.270441    1.616791
     27          1           0       -2.563674   -1.181970   -0.571712
     28          1           0       -0.655089   -4.081420    1.823658
     29          1           0        1.161163   -2.976867    0.402762
     30          1           0       -1.550175    3.347380    3.163936
     31          1           0       -2.812590    4.573161    3.392741
     32          1           0       -1.302369    5.005728    2.577623
     33          1           0       -3.460335    3.047814    1.522623
     34          1           0       -3.228669    4.684577    0.929957
     35          1           0       -1.770490    1.075523    0.375373
     36          1           0       -0.883534    5.120053   -0.421651
     37          1           0        0.652038    3.718509   -1.903430
     38          1           0        4.675556    1.227936    2.411420
     39          1           0        4.541608   -0.518780    2.747118
     40          1           0        6.002288    0.368751    3.202481
     41          1           0        6.458199   -0.960714    1.146360
     42          1           0        6.587372    0.763624    0.814235
     43          1           0        2.842895    0.268200    0.745914
     44          1           0        6.152477   -0.705242   -1.680847
     45          1           0        4.084442   -0.804773   -3.174594
     46          8           0       -0.045049   -0.604236   -4.023220
     47          1           0       -0.321522   -1.496653   -4.316617
     48          1           0       -0.140209    0.016332   -4.774119
     49         20           0        0.604928   -0.085765   -1.781590
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553526   0.000000
     3  C    2.545318   1.503024   0.000000
     4  C    3.610004   2.640945   1.386363   0.000000
     5  N    3.264690   2.556288   1.401636   2.205611   0.000000
     6  C    4.413932   3.695375   2.258611   2.203412   1.367106
     7  N    4.615210   3.775944   2.295668   1.412694   2.227107
     8  C    6.995964   7.575840   7.216193   6.639056   7.793478
     9  C    6.727075   7.028137   6.637880   5.874941   7.393791
    10  C    6.744865   6.786606   6.100438   5.123692   6.730253
    11  C    5.932314   5.772327   4.910651   3.842921   5.483416
    12  N    8.011941   7.954878   7.111203   6.010007   7.608741
    13  C    8.061245   7.803490   6.757260   5.550270   7.107344
    14  N    6.896331   6.540310   5.437754   4.217341   5.788113
    15  C    9.117364   9.275070   8.076618   7.790029   7.167738
    16  C    9.826790   9.751482   8.422594   8.001584   7.473454
    17  C    9.159387   8.894939   7.482974   6.905776   6.625024
    18  C    8.006098   7.714646   6.298195   5.627739   5.587347
    19  N    9.901253   9.435344   7.962547   7.283093   7.124408
    20  C    9.334160   8.713386   7.214379   6.390104   6.527844
    21  N    8.142651   7.595662   6.113236   5.249221   5.530825
    22  H    1.095149   2.183460   3.481403   4.543851   4.249262
    23  H    1.096357   2.201510   2.817224   3.523339   3.630857
    24  H    1.097449   2.210944   2.843101   4.021092   3.068571
    25  H    2.178907   1.095499   2.121433   2.795910   3.416934
    26  H    2.182722   1.098567   2.143920   3.385878   2.811722
    27  H    4.015902   3.060636   2.214327   1.079527   3.261186
    28  H    3.327229   2.842254   2.151463   3.187909   1.014382
    29  H    5.283351   4.667331   3.291330   3.255317   2.161064
    30  H    6.270332   6.940278   6.554878   6.105527   7.012356
    31  H    7.250768   7.968428   7.798183   7.337191   8.451905
    32  H    7.947527   8.487212   8.002000   7.341686   8.472504
    33  H    5.904374   6.226188   6.017337   5.371419   6.911890
    34  H    7.641796   7.891769   7.547961   6.723833   8.372704
    35  H    4.874620   4.699574   3.899136   2.928704   4.576513
    36  H    8.878619   8.889602   8.094761   7.010863   8.601131
    37  H    9.034269   8.710504   7.582316   6.338794   7.831160
    38  H    8.967982   9.181748   8.006068   7.612733   7.259315
    39  H    8.213431   8.395595   7.245654   7.101155   6.269506
    40  H    9.860199  10.118893   8.983041   8.779634   8.035707
    41  H   10.170692  10.057952   8.740630   8.433665   7.665760
    42  H   10.779004  10.712039   9.370070   8.860486   8.481857
    43  H    7.260169   7.132196   5.796849   5.193766   5.161909
    44  H   10.832774  10.349285   8.876848   8.228274   7.984495
    45  H    9.911934   9.149559   7.648484   6.761505   7.025101
    46  O    8.107036   7.019896   5.746605   4.499352   5.911177
    47  H    8.084203   6.865336   5.644302   4.512133   5.799645
    48  H    8.901944   7.827549   6.608043   5.318491   6.850088
    49  Ca   6.787735   6.055355   4.650200   3.446204   4.611937
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349716   0.000000
     8  C    7.619750   6.921614   0.000000
     9  C    7.183364   6.271956   1.552680   0.000000
    10  C    6.281233   5.269935   2.552181   1.504021   0.000000
    11  C    4.959023   3.898579   3.567465   2.637570   1.385451
    12  N    6.947821   5.899535   3.344916   2.561708   1.401481
    13  C    6.254754   5.181643   4.470724   3.699394   2.259041
    14  N    4.954957   3.845583   4.617106   3.777093   2.296539
    15  C    6.274650   6.679034   8.270198   8.747823   7.847500
    16  C    6.394216   6.733779   9.130295   9.401892   8.312898
    17  C    5.410336   5.577441   8.628346   8.663309   7.441596
    18  C    4.353366   4.341638   7.491723   7.414093   6.173635
    19  N    5.819565   5.892347   9.561871   9.415831   8.080480
    20  C    5.168203   5.014714   9.140151   8.785192   7.379415
    21  N    4.185359   3.910147   7.874255   7.515661   6.141454
    22  H    5.455741   5.640586   7.562102   7.302429   7.486804
    23  H    4.539307   4.523700   5.916676   5.685010   5.801964
    24  H    4.255864   4.750818   7.340027   7.251568   7.210201
    25  H    4.368402   4.135049   7.501750   6.779120   6.604350
    26  H    4.069262   4.371405   8.661208   8.126053   7.857494
    27  H    3.232256   2.190270   6.327146   5.356669   4.641226
    28  H    2.124037   3.200264   8.451351   8.172770   7.590515
    29  H    1.079113   2.169393   8.197230   7.871358   6.892841
    30  H    6.879961   6.332106   1.096300   2.200151   2.825586
    31  H    8.416231   7.757614   1.095314   2.183153   3.486813
    32  H    8.156899   7.452970   1.097166   2.208636   2.847844
    33  H    6.881544   5.994718   2.176044   1.095822   2.121479
    34  H    8.143805   7.152962   2.181926   1.098535   2.142834
    35  H    4.238878   3.231393   3.911255   3.053775   2.213316
    36  H    7.946017   6.911843   3.454138   2.850849   2.151900
    37  H    6.855765   5.810004   5.358810   4.670642   3.290655
    38  H    6.366624   6.581069   7.358402   7.888658   7.023726
    39  H    5.482316   6.040876   8.108331   8.555466   7.706323
    40  H    7.224005   7.703189   8.931385   9.542395   8.730402
    41  H    6.629400   7.137998  10.072585  10.331362   9.244646
    42  H    7.365874   7.592138   9.484726   9.790807   8.688478
    43  H    4.065286   4.052099   6.576284   6.608967   5.480556
    44  H    6.693829   6.826152  10.514580  10.391680   9.050390
    45  H    5.666599   5.421047   9.860667   9.372280   7.920758
    46  O    4.891751   3.840550   8.507401   7.446057   6.082789
    47  H    4.876611   3.938497   9.206722   8.122673   6.822476
    48  H    5.844977   4.747757   8.779396   7.646907   6.274429
    49  Ca   3.446710   2.438037   6.749659   5.995555   4.612049
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204566   0.000000
    13  C    2.203274   1.367422   0.000000
    14  N    1.413956   2.227192   1.349320   0.000000
    15  C    7.236046   7.757205   7.121321   6.761259   0.000000
    16  C    7.592552   8.062732   7.203038   6.857647   1.543310
    17  C    6.593796   7.173528   6.164969   5.724207   2.542106
    18  C    5.250474   6.014561   5.013395   4.427751   3.064927
    19  N    7.163788   7.702334   6.536184   6.111758   3.872964
    20  C    6.373015   7.017104   5.760512   5.240644   4.775361
    21  N    5.094424   5.913009   4.721125   4.057052   4.447873
    22  H    6.779516   8.806244   8.950883   7.822628  10.141899
    23  H    5.115786   7.107775   7.278835   6.199126   8.774996
    24  H    6.364456   8.420535   8.407700   7.237373   8.558269
    25  H    5.665050   7.795717   7.714611   6.497193  10.009834
    26  H    6.800497   8.995640   8.774188   7.480689   9.824800
    27  H    3.442675   5.550526   5.184675   3.919478   8.477442
    28  H    6.387971   8.495449   8.023489   6.723568   7.347533
    29  H    5.591973   7.418376   6.620244   5.397367   5.591397
    30  H    3.457628   3.736601   4.619388   4.524609   7.474374
    31  H    4.510464   4.311245   5.501878   5.642542   9.164019
    32  H    3.971802   3.170633   4.325932   4.750578   8.061250
    33  H    2.804408   3.405286   4.359966   4.136049   9.162895
    34  H    3.405951   2.775566   4.047654   4.374952   9.652028
    35  H    1.078822   3.259775   3.231193   2.189996   7.337322
    36  H    3.187165   1.014491   2.123747   3.200087   8.302217
    37  H    3.255942   2.159243   1.079006   2.170753   7.181837
    38  H    6.552056   6.873994   6.334417   6.109268   1.097086
    39  H    6.985948   7.804340   7.196080   6.648567   1.097095
    40  H    8.199476   8.635186   8.074437   7.777427   1.094530
    41  H    8.441154   9.057099   8.162905   7.721832   2.171881
    42  H    8.087519   8.276838   7.421821   7.265883   2.171310
    43  H    4.609599   5.475932   4.658203   4.023779   2.921750
    44  H    8.158217   8.612476   7.433145   7.073397   4.332592
    45  H    6.892817   7.502359   6.180356   5.684612   5.826937
    46  O    4.957615   5.980797   4.827767   4.021876   8.383663
    47  H    5.639316   6.839544   5.736241   4.840785   8.917791
    48  H    5.299125   6.009543   4.858421   4.287385   8.991655
    49  Ca   3.366371   4.647001   3.521596   2.438478   6.267108
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505655   0.000000
    18  C    2.643957   1.385889   0.000000
    19  N    2.559333   1.402552   2.205619   0.000000
    20  C    3.699641   2.260016   2.204579   1.367242   0.000000
    21  N    3.780982   2.296907   1.414872   2.226755   1.349075
    22  H   10.891535  10.248972   9.099069  10.994320  10.419216
    23  H    9.545996   8.884156   7.677022   9.688143   9.121971
    24  H    9.328290   8.788532   7.738054   9.597892   9.163489
    25  H   10.445242   9.501182   8.254633   9.979235   9.149721
    26  H   10.249003   9.411030   8.308643   9.888794   9.185158
    27  H    8.671534   7.515894   6.184611   7.841500   6.851684
    28  H    7.718786   7.016969   6.109821   7.563590   7.100560
    29  H    5.596066   4.667812   3.799593   5.053104   4.555600
    30  H    8.421347   7.987218   6.866012   9.003080   8.656153
    31  H   10.102254   9.655675   8.528045  10.621434  10.212319
    32  H    8.896629   8.466560   7.425975   9.401014   9.058120
    33  H    9.839240   9.061455   7.758138   9.806467   9.120025
    34  H   10.252663   9.487881   8.256916  10.173144   9.499988
    35  H    7.754769   6.764148   5.388788   7.366169   6.569270
    36  H    8.627193   7.821852   6.750411   8.353613   7.732695
    37  H    7.083124   6.028716   5.030972   6.246554   5.486590
    38  H    2.196506   2.828802   3.018789   4.185000   4.910833
    39  H    2.196377   2.827468   3.052056   4.155876   4.892920
    40  H    2.174333   3.478412   4.145707   4.709481   5.737890
    41  H    1.099657   2.137916   3.347401   2.830008   4.063008
    42  H    1.099688   2.137722   3.314962   2.870658   4.082316
    43  H    3.062380   2.213347   1.079034   3.260896   3.233027
    44  H    2.845049   2.153038   3.188382   1.014675   2.123602
    45  H    4.669862   3.291792   3.257222   2.159294   1.079055
    46  O    7.828653   6.337204   5.333705   5.894694   4.542217
    47  H    8.338321   6.851651   5.893891   6.350876   5.006704
    48  H    8.385167   6.891753   5.939415   6.372224   5.017109
    49  Ca   5.990509   4.602929   3.353032   4.645166   3.524566
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229323   0.000000
    23  H    7.861308   1.773655   0.000000
    24  H    8.016915   1.768674   1.776970   0.000000
    25  H    8.013570   2.501134   2.540417   3.102114   0.000000
    26  H    8.159825   2.502272   3.098939   2.555368   1.756687
    27  H    5.696717   4.821346   3.771781   4.642835   2.815667
    28  H    6.183832   4.208178   3.895646   2.853115   3.852151
    29  H    3.735592   6.323551   5.429284   4.958563   5.407034
    30  H    7.368505   6.893524   5.213992   6.494916   7.006302
    31  H    8.935278   7.677184   6.155168   7.630609   7.844888
    32  H    7.862477   8.567487   6.885172   8.225287   8.452141
    33  H    7.812933   6.393163   4.866863   6.528506   5.900055
    34  H    8.276936   8.148968   6.606430   8.234023   7.536069
    35  H    5.252697   5.730231   4.096281   5.342603   4.615670
    36  H    6.699205   9.632814   7.933344   9.292193   8.702711
    37  H    4.644851   9.950896   8.288826   9.341812   8.641596
    38  H    4.400338   9.986214   8.502057   8.499315   9.836690
    39  H    4.411185   9.226288   7.946155   7.595595   9.189332
    40  H    5.511923  10.850343   9.527597   9.230755  10.893968
    41  H    4.339523  11.223202   9.998294   9.596593  10.816153
    42  H    4.326138  11.845423  10.437361  10.315293  11.361597
    43  H    2.192173   8.341667   6.853058   6.984997   7.685655
    44  H    3.199787  11.922769  10.653613  10.493971  10.912107
    45  H    2.170468  10.979162   9.742923   9.805909   9.515318
    46  O    4.048516   9.011898   7.903549   8.463391   6.920884
    47  H    4.605285   8.947823   8.006036   8.447253   6.756191
    48  H    4.633387   9.780211   8.641716   9.311794   7.642674
    49  Ca   2.433994   7.807301   6.441048   6.972355   6.203877
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885959   0.000000
    28  H    2.801539   4.217500   0.000000
    29  H    4.933724   4.248019   2.556903   0.000000
    30  H    8.000378   5.957957   7.601617   7.414279   0.000000
    31  H    9.042134   6.992881   9.056412   9.040665   1.774425
    32  H    9.568230   7.056686   9.141318   8.632545   1.776314
    33  H    7.318883   4.804302   7.667203   7.675227   2.536209
    34  H    8.983866   6.092093   9.179581   8.845693   3.097757
    35  H    5.737276   2.573400   5.471353   5.001720   3.603603
    36  H    9.944111   6.523870   9.474212   8.391696   4.055023
    37  H    9.642674   6.010738   8.742920   7.099703   5.537660
    38  H    9.837057   8.192263   7.546555   5.836611   6.619521
    39  H    8.893809   7.870165   6.367954   4.792245   7.227085
    40  H   10.641523   9.488150   8.125629   6.516754   8.118708
    41  H   10.449928   9.186671   7.797205   5.716328   9.314738
    42  H   11.251036   9.457686   8.771922   6.603357   8.855313
    43  H    7.801594   5.750663   5.684771   3.671027   5.884492
    44  H   10.754076   8.799361   8.367980   5.866423   9.961251
    45  H    9.572056   7.149456   7.627719   5.105000   9.442788
    46  O    7.536179   4.311630   6.830002   5.164653   8.338818
    47  H    7.255359   4.376138   6.670477   5.163519   8.996272
    48  H    8.374115   4.996933   7.783787   6.119878   8.723337
    49  Ca   6.741129   3.564479   5.527270   3.665960   6.394465
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769830   0.000000
    33  H    2.498720   3.098914   0.000000
    34  H    2.500168   2.555107   1.756108   0.000000
    35  H    4.735394   4.529410   2.839312   3.931809   0.000000
    36  H    4.309285   3.030534   3.835920   2.741559   4.216653
    37  H    6.386197   5.055342   5.394375   4.901149   4.248171
    38  H    8.259894   7.073537   8.384190   8.753278   6.761673
    39  H    8.968217   8.043693   8.845964   9.526500   6.928893
    40  H    9.768077   8.674677   9.977001  10.440368   8.301093
    41  H   11.028034   9.893097  10.704541  11.213900   8.511874
    42  H   10.465207   9.129786  10.328395  10.570805   8.375185
    43  H    7.584385   6.556107   6.932549   7.510136   4.698126
    44  H   11.574768  10.311376  10.805268  11.129796   8.376907
    45  H   10.937144   9.791204   9.686586  10.023069   7.100564
    46  O    9.458394   8.753496   7.467130   7.914603   5.014614
    47  H   10.123353   9.527516   8.037478   8.613109   5.543498
    48  H    9.726455   8.960626   7.737059   7.991720   5.504268
    49  Ca   7.756206   6.968775   6.104384   6.693663   3.412285
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553033   0.000000
    38  H    7.353798   6.403872   0.000000
    39  H    8.442138   7.396686   1.783718   0.000000
    40  H    9.117222   8.118891   1.767539   1.768800   0.000000
    41  H    9.661026   8.056541   3.093280   2.535952   2.490576
    42  H    8.736150   7.165559   2.534092   3.092854   2.490375
    43  H    6.228158   4.870679   2.655870   2.740397   4.003323
    44  H    9.220905   7.062149   4.760790   4.715563   5.002291
    45  H    8.207499   5.818706   5.973682   5.946214   6.761833
    46  O    6.814825   4.864727   8.188134   8.178153   9.472473
    47  H    7.698533   5.828310   8.812528   8.631490  10.000357
    48  H    6.748665   4.751276   8.734503   8.875515  10.073759
    49  Ca   5.582607   3.806517   5.989754   6.016157   7.360642
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760776   0.000000
    43  H    3.839402   3.777726   0.000000
    44  H    2.855140   2.927821   4.217830   0.000000
    45  H    4.932513   4.963395   4.250070   2.553029   0.000000
    46  O    8.315279   8.322320   5.643227   6.626178   4.220554
    47  H    8.723300   8.897601   6.225550   7.034648   4.603849
    48  H    8.918838   8.777727   6.279579   7.048893   4.591336
    49  Ca   6.602970   6.576428   3.394417   5.582939   3.816340
                   46         47         48         49
    46  O    0.000000
    47  H    0.979248   0.000000
    48  H    0.978780   1.591007   0.000000
    49  Ca   2.390854   3.045533   3.085593   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.262822   -3.190985   -1.962880
      2          6           0        3.848813   -3.605182   -0.523963
      3          6           0        2.494722   -3.081375   -0.135191
      4          6           0        2.103632   -2.039035    0.690992
      5          7           0        1.296144   -3.585492   -0.658509
      6          6           0        0.246713   -2.864304   -0.160953
      7          7           0        0.697961   -1.900107    0.668766
      8          6           0        3.375405    3.739228   -2.320873
      9          6           0        3.672155    3.413982   -0.831923
     10          6           0        2.446074    3.018353   -0.055855
     11          6           0        1.930733    1.778568    0.285953
     12          7           0        1.520225    3.937945    0.455326
     13          6           0        0.504471    3.262129    1.072868
     14          7           0        0.715253    1.931836    0.991920
     15          6           0       -4.030263    0.260318   -3.524797
     16          6           0       -4.993259    0.088523   -2.331092
     17          6           0       -4.278279   -0.022811   -1.010711
     18          6           0       -2.937967    0.060143   -0.668120
     19          7           0       -4.939481   -0.249609    0.205236
     20          6           0       -4.022049   -0.297800    1.217830
     21          7           0       -2.779111   -0.112424    0.727175
     22          1           0        5.259758   -3.583171   -2.190171
     23          1           0        4.294718   -2.100098   -2.067510
     24          1           0        3.571490   -3.587459   -2.717374
     25          1           0        4.585908   -3.224826    0.191674
     26          1           0        3.867924   -4.700064   -0.436115
     27          1           0        2.738068   -1.411314    1.298310
     28          1           0        1.222983   -4.369216   -1.298349
     29          1           0       -0.785135   -3.059960   -0.408931
     30          1           0        2.937622    2.875387   -2.834682
     31          1           0        4.304426    4.006948   -2.835616
     32          1           0        2.683240    4.584410   -2.422589
     33          1           0        4.394645    2.591820   -0.778221
     34          1           0        4.152911    4.278914   -0.354906
     35          1           0        2.348588    0.810175    0.059086
     36          1           0        1.598676    4.946874    0.383918
     37          1           0       -0.332747    3.749775    1.547762
     38          1           0       -3.432061    1.175030   -3.429639
     39          1           0       -3.351964   -0.596717   -3.619762
     40          1           0       -4.601343    0.335624   -4.455491
     41          1           0       -5.610859   -0.807917   -2.486694
     42          1           0       -5.687127    0.941013   -2.297587
     43          1           0       -2.103711    0.240429   -1.328293
     44          1           0       -5.942435   -0.358947    0.313362
     45          1           0       -4.283873   -0.463389    2.251459
     46          8           0       -0.454743   -0.434437    4.026281
     47          1           0       -0.318242   -1.316589    4.428899
     48          1           0       -0.489150    0.234282    4.740172
     49         20           0       -0.535183   -0.049453    1.667997
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1811142      0.1332725      0.1079900
 Standard basis: LANL2DZ (5D, 7F)
 There are   262 symmetry adapted cartesian basis functions of A   symmetry.
 There are   262 symmetry adapted basis functions of A   symmetry.
   262 basis functions,   676 primitive gaussians,   262 cartesian basis functions
    87 alpha electrons       87 beta electrons
       nuclear repulsion energy      1877.8911861650 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 3 Len=   28
 NBasis=   262 RedAO= T EigKep=  1.73D-03  NBF=   262
 NBsUse=   262 1.00D-06 EigRej= -1.00D+00 NBFU=   262
 Initial guess from the checkpoint file:  "crystal_high_Ca_Minus_Glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000002    0.000010    0.000052 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1027.11944265     A.U. after    6 cycles
            NFock=  6  Conv=0.45D-08     -V/T= 2.0291
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   14196 NPrTT=  100384 LenC2=   12405 LenP2D=   47875.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000000461    0.000000836    0.000000077
      3        6           0.000002471   -0.000002069    0.000001385
      4        6           0.000000763    0.000000663   -0.000001210
      5        7          -0.000002013   -0.000000361    0.000000586
      6        6           0.000001012    0.000001173   -0.000001430
      7        7          -0.000001731   -0.000000579    0.000000779
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000001317   -0.000001958   -0.000000525
     10        6           0.000002559    0.000007131   -0.000004137
     11        6           0.000001255   -0.000002815   -0.000000130
     12        7          -0.000002493   -0.000000165    0.000003848
     13        6           0.000001931   -0.000002518   -0.000000246
     14        7          -0.000003946   -0.000002325   -0.000000367
     15        6           0.000000000    0.000000000    0.000000000
     16        6          -0.000000915    0.000000042    0.000000445
     17        6           0.000002953   -0.000002055   -0.000002510
     18        6          -0.000003249    0.000001529   -0.000001060
     19        7           0.000000205    0.000000357    0.000003106
     20        6          -0.000002264    0.000000211   -0.000000213
     21        7           0.000005282   -0.000002272   -0.000001585
     22        1          -0.000000057   -0.000000099   -0.000000003
     23        1           0.000000006   -0.000000177    0.000000084
     24        1          -0.000000115   -0.000000065   -0.000000033
     25        1           0.000000416    0.000000274   -0.000000051
     26        1          -0.000000082   -0.000000082   -0.000000002
     27        1           0.000000089   -0.000000060   -0.000000034
     28        1           0.000000245    0.000000016   -0.000000113
     29        1          -0.000000156    0.000000042    0.000000272
     30        1          -0.000000114   -0.000000039   -0.000000074
     31        1          -0.000000048    0.000000073   -0.000000015
     32        1          -0.000000235    0.000000087   -0.000000158
     33        1           0.000000490   -0.000000194   -0.000000309
     34        1           0.000000003    0.000000132    0.000000711
     35        1           0.000000045    0.000000224   -0.000000188
     36        1           0.000000092    0.000000172   -0.000000814
     37        1          -0.000000189    0.000000422    0.000000385
     38        1           0.000000082    0.000000081    0.000000083
     39        1           0.000000041    0.000000064   -0.000000187
     40        1           0.000000056    0.000000131   -0.000000006
     41        1           0.000000513    0.000000317   -0.000000105
     42        1          -0.000000148    0.000000328    0.000000192
     43        1           0.000000220   -0.000000343    0.000000146
     44        1          -0.000000172   -0.000000224   -0.000000118
     45        1           0.000000036    0.000000278    0.000000137
     46        8           0.000002624   -0.000001768   -0.000000615
     47        1          -0.000000721    0.000000811    0.000000238
     48        1          -0.000000703    0.000000314    0.000001358
     49       20          -0.000003118    0.000004925    0.000001662
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007131 RMS     0.000001453

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000004563 RMS     0.000000750
 Search for a local minimum.
 Step number  63 out of a maximum of  289
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   43   44   45   46   47
                                                     48   49   50   51   52
                                                     53   54   55   56   57
                                                     58   59   60   61   62
                                                     63
 DE= -4.11D-08 DEPred=-2.92D-09 R= 1.41D+01
 Trust test= 1.41D+01 RLast= 1.41D-03 DXMaxT set to 2.15D+00
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00011   0.00069   0.00104   0.00186   0.00228
     Eigenvalues ---    0.00230   0.00235   0.00245   0.00279   0.00373
     Eigenvalues ---    0.00417   0.00798   0.00950   0.01327   0.01432
     Eigenvalues ---    0.01499   0.01624   0.01771   0.01845   0.01898
     Eigenvalues ---    0.01930   0.02006   0.02027   0.02182   0.02200
     Eigenvalues ---    0.02332   0.02477   0.02542   0.03610   0.03847
     Eigenvalues ---    0.03882   0.04006   0.04075   0.04097   0.04217
     Eigenvalues ---    0.04354   0.04774   0.04862   0.05313   0.05328
     Eigenvalues ---    0.05341   0.05344   0.05372   0.05389   0.05545
     Eigenvalues ---    0.05546   0.05560   0.05590   0.06198   0.08533
     Eigenvalues ---    0.09379   0.09451   0.09496   0.10081   0.10660
     Eigenvalues ---    0.11167   0.12865   0.12896   0.12956   0.14950
     Eigenvalues ---    0.15639   0.15952   0.15980   0.15987   0.15995
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16003   0.16004
     Eigenvalues ---    0.16006   0.16008   0.16015   0.16019   0.16025
     Eigenvalues ---    0.16062   0.16116   0.16323   0.16705   0.19401
     Eigenvalues ---    0.19862   0.21593   0.22138   0.22813   0.23395
     Eigenvalues ---    0.23434   0.23750   0.24178   0.24691   0.24936
     Eigenvalues ---    0.25673   0.27404   0.27441   0.28053   0.31967
     Eigenvalues ---    0.31998   0.32505   0.33711   0.33719   0.33777
     Eigenvalues ---    0.33796   0.33873   0.33908   0.34020   0.34023
     Eigenvalues ---    0.34094   0.34098   0.34113   0.34210   0.34238
     Eigenvalues ---    0.34319   0.34543   0.35724   0.36139   0.36246
     Eigenvalues ---    0.36327   0.36359   0.36414   0.38657   0.39270
     Eigenvalues ---    0.40338   0.42493   0.42686   0.43019   0.45355
     Eigenvalues ---    0.45451   0.45538   0.45582   0.45875   0.47105
     Eigenvalues ---    0.49041   0.49233   0.49726   0.52504   0.52883
     Eigenvalues ---    0.54325   0.54880   0.564541000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    63   62   61   60   59
 RFO step:  Lambda=-3.50853879D-10.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43919   -0.41512   -0.31114    0.36990   -0.08283
 Iteration  1 RMS(Cart)=  0.00013606 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -6.39521   0.00000   0.00000   0.00000   0.00000  -6.39521
    Y1       -5.00417   0.00000   0.00000   0.00000   0.00000  -5.00417
    Z1        5.81251   0.00000   0.00000   0.00000   0.00000   5.81251
    X8       -3.86634   0.00000   0.00000   0.00000   0.00000  -3.86634
    Y8        7.95279   0.00000   0.00000   0.00000   0.00000   7.95279
    Z8        5.10348   0.00000   0.00000   0.00000   0.00000   5.10348
   X15        9.87676   0.00000   0.00000   0.00000   0.00000   9.87676
   Y15        0.52829   0.00000   0.00000   0.00000   0.00000   0.52829
   Z15        4.60240   0.00000   0.00000   0.00000   0.00000   4.60240
    R1        2.93574   0.00000   0.00000   0.00000   0.00000   2.93574
    R2        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
    R3        2.07181   0.00000   0.00000   0.00000   0.00000   2.07181
    R4        2.07388   0.00000   0.00000   0.00000   0.00000   2.07388
    R5        2.84030   0.00000   0.00000   0.00000   0.00000   2.84030
    R6        2.07019   0.00000   0.00000   0.00000   0.00000   2.07019
    R7        2.07599   0.00000   0.00000   0.00000   0.00000   2.07599
    R8        2.61985   0.00000   0.00000   0.00000   0.00000   2.61985
    R9        2.64871   0.00000   0.00000   0.00000   0.00000   2.64871
   R10        2.66961   0.00000  -0.00001   0.00000  -0.00001   2.66960
   R11        2.04001   0.00000   0.00000   0.00000   0.00000   2.04001
   R12        2.58346   0.00000   0.00000   0.00000   0.00000   2.58346
   R13        1.91690   0.00000   0.00000   0.00000   0.00000   1.91690
   R14        2.55059   0.00000   0.00000   0.00000   0.00000   2.55059
   R15        2.03923   0.00000   0.00000   0.00000   0.00000   2.03923
   R16        4.60722   0.00000   0.00000   0.00000   0.00000   4.60722
   R17        2.93414   0.00000   0.00000   0.00000   0.00000   2.93415
   R18        2.07171   0.00000   0.00000   0.00000   0.00000   2.07171
   R19        2.06984   0.00000   0.00000   0.00000   0.00000   2.06984
   R20        2.07334   0.00000   0.00000   0.00000   0.00000   2.07334
   R21        2.84219   0.00000   0.00000   0.00000   0.00000   2.84219
   R22        2.07080   0.00000   0.00000   0.00000   0.00000   2.07080
   R23        2.07593   0.00000   0.00000   0.00000   0.00000   2.07593
   R24        2.61812   0.00000   0.00000   0.00000   0.00001   2.61813
   R25        2.64842   0.00000   0.00000  -0.00001  -0.00001   2.64841
   R26        2.67199   0.00000   0.00000   0.00000  -0.00001   2.67198
   R27        2.03868   0.00000   0.00000   0.00000   0.00000   2.03868
   R28        2.58405   0.00000   0.00000   0.00000   0.00000   2.58406
   R29        1.91711   0.00000   0.00000   0.00000   0.00000   1.91711
   R30        2.54984   0.00000   0.00000   0.00000   0.00000   2.54985
   R31        2.03903   0.00000   0.00000   0.00000   0.00000   2.03903
   R32        4.60806   0.00000  -0.00004   0.00000  -0.00004   4.60802
   R33        2.91643   0.00000   0.00000   0.00000   0.00000   2.91643
   R34        2.07319   0.00000   0.00000   0.00000   0.00000   2.07319
   R35        2.07321   0.00000   0.00000   0.00000   0.00000   2.07321
   R36        2.06836   0.00000   0.00000   0.00000   0.00000   2.06836
   R37        2.84528   0.00000   0.00000   0.00000   0.00000   2.84528
   R38        2.07805   0.00000   0.00000   0.00000   0.00000   2.07805
   R39        2.07811   0.00000   0.00000   0.00000   0.00000   2.07811
   R40        2.61895   0.00000   0.00000   0.00000   0.00000   2.61895
   R41        2.65044   0.00000   0.00000   0.00000   0.00000   2.65044
   R42        2.67372   0.00000   0.00000   0.00000   0.00000   2.67372
   R43        2.03908   0.00000   0.00000   0.00000   0.00000   2.03908
   R44        2.58371   0.00000   0.00000   0.00000   0.00000   2.58372
   R45        1.91746   0.00000   0.00000   0.00000   0.00000   1.91746
   R46        2.54938   0.00000   0.00000   0.00000   0.00000   2.54938
   R47        2.03912   0.00000   0.00000   0.00000   0.00000   2.03912
   R48        4.59958   0.00000   0.00003   0.00001   0.00004   4.59962
   R49        1.85051   0.00000   0.00000   0.00000   0.00000   1.85051
   R50        1.84963   0.00000   0.00000   0.00000   0.00000   1.84962
   R51        4.51806   0.00000  -0.00001  -0.00001  -0.00002   4.51804
    A1        1.91702   0.00000   0.00000   0.00000   0.00000   1.91702
    A2        1.94060   0.00000   0.00000   0.00000   0.00000   1.94060
    A3        1.95258   0.00000   0.00000   0.00000   0.00000   1.95258
    A4        1.88603   0.00000   0.00000   0.00000   0.00000   1.88603
    A5        1.87695   0.00000   0.00000   0.00000   0.00000   1.87695
    A6        1.88829   0.00000   0.00000   0.00000   0.00000   1.88829
    A7        1.96790   0.00000   0.00000   0.00000   0.00001   1.96791
    A8        1.91047   0.00000   0.00000   0.00000   0.00000   1.91047
    A9        1.91257   0.00000   0.00000   0.00000   0.00000   1.91256
   A10        1.89252   0.00000   0.00000  -0.00001   0.00000   1.89251
   A11        1.92018   0.00000   0.00000   0.00000   0.00000   1.92018
   A12        1.85677   0.00000   0.00000   0.00000   0.00000   1.85677
   A13        2.30543   0.00000   0.00000  -0.00001  -0.00001   2.30542
   A14        2.15134   0.00000   0.00000   0.00001   0.00001   2.15134
   A15        1.82522   0.00000   0.00000   0.00000   0.00000   1.82522
   A16        1.92331   0.00000   0.00000   0.00000   0.00000   1.92331
   A17        2.22264   0.00000   0.00000   0.00000   0.00000   2.22265
   A18        2.13701   0.00000   0.00000   0.00000   0.00000   2.13701
   A19        1.90795   0.00000   0.00000   0.00000   0.00000   1.90795
   A20        2.18347   0.00000   0.00000   0.00000   0.00000   2.18348
   A21        2.19171   0.00000   0.00000   0.00000   0.00000   2.19171
   A22        1.92191   0.00000   0.00000   0.00000   0.00000   1.92191
   A23        2.15883   0.00000   0.00000   0.00000   0.00000   2.15883
   A24        2.20244   0.00000   0.00000   0.00000   0.00000   2.20244
   A25        1.84635   0.00000   0.00000   0.00000   0.00000   1.84636
   A26        2.17911   0.00000   0.00001   0.00000   0.00001   2.17912
   A27        2.24607   0.00000  -0.00002   0.00000  -0.00002   2.24605
   A28        1.93982   0.00000   0.00000   0.00000   0.00000   1.93982
   A29        1.91745   0.00000   0.00000   0.00000   0.00000   1.91745
   A30        1.95071   0.00000   0.00000   0.00000   0.00000   1.95071
   A31        1.88709   0.00000   0.00000   0.00000   0.00000   1.88709
   A32        1.88769   0.00000   0.00000   0.00000   0.00000   1.88770
   A33        1.87888   0.00000   0.00000   0.00000   0.00000   1.87888
   A34        1.97590   0.00000  -0.00001   0.00000  -0.00001   1.97589
   A35        1.90728   0.00000   0.00000   0.00000   0.00000   1.90728
   A36        1.91253   0.00000   0.00000   0.00000   0.00000   1.91253
   A37        1.89107   0.00000   0.00000   0.00000  -0.00001   1.89107
   A38        1.91751   0.00000   0.00001   0.00000   0.00002   1.91753
   A39        1.85554   0.00000   0.00000   0.00000   0.00000   1.85554
   A40        2.29952   0.00000  -0.00002  -0.00001  -0.00003   2.29950
   A41        2.15813   0.00000   0.00001   0.00001   0.00002   2.15815
   A42        1.82498   0.00000   0.00000   0.00000   0.00001   1.82498
   A43        1.92403   0.00000   0.00000   0.00000   0.00000   1.92403
   A44        2.22347   0.00000   0.00000   0.00000   0.00000   2.22347
   A45        2.13560   0.00000   0.00000   0.00000   0.00000   2.13560
   A46        1.90833   0.00000   0.00000  -0.00001   0.00000   1.90832
   A47        2.18438   0.00000   0.00000   0.00001   0.00001   2.18439
   A48        2.19044   0.00000   0.00000   0.00000   0.00000   2.19044
   A49        1.92210   0.00000   0.00000   0.00000   0.00000   1.92210
   A50        2.15528   0.00000   0.00000  -0.00001  -0.00001   2.15528
   A51        2.20580   0.00000   0.00000   0.00000   0.00000   2.20580
   A52        1.84534   0.00000   0.00000   0.00000   0.00000   1.84534
   A53        2.08423   0.00000   0.00003   0.00000   0.00003   2.08426
   A54        2.35225   0.00000  -0.00004   0.00000  -0.00003   2.35222
   A55        1.94546   0.00000   0.00000   0.00000   0.00000   1.94546
   A56        1.94527   0.00000   0.00000   0.00000   0.00000   1.94527
   A57        1.91748   0.00000   0.00000   0.00000   0.00000   1.91748
   A58        1.89834   0.00000   0.00000   0.00000   0.00000   1.89834
   A59        1.87642   0.00000   0.00000   0.00000   0.00000   1.87642
   A60        1.87835   0.00000   0.00000   0.00000   0.00000   1.87835
   A61        1.97167   0.00000   0.00000   0.00000   0.00000   1.97167
   A62        1.90895   0.00000   0.00000   0.00000   0.00000   1.90895
   A63        1.90814   0.00000   0.00000   0.00000   0.00000   1.90814
   A64        1.90764   0.00000   0.00000   0.00000   0.00000   1.90764
   A65        1.90734   0.00000   0.00000   0.00000   0.00000   1.90734
   A66        1.85656   0.00000   0.00000   0.00000   0.00000   1.85656
   A67        2.30716   0.00000   0.00000   0.00000  -0.00001   2.30716
   A68        2.15121   0.00000   0.00000   0.00000   0.00001   2.15121
   A69        1.82481   0.00000   0.00000   0.00000   0.00000   1.82481
   A70        1.92310   0.00000   0.00000   0.00000   0.00000   1.92310
   A71        2.22243   0.00000   0.00000   0.00000   0.00000   2.22243
   A72        2.13758   0.00000   0.00000   0.00000   0.00000   2.13759
   A73        1.90863   0.00000   0.00000   0.00000   0.00000   1.90863
   A74        2.18437   0.00000   0.00000   0.00000   0.00000   2.18437
   A75        2.19019   0.00000   0.00000   0.00000   0.00000   2.19019
   A76        1.92199   0.00000   0.00000   0.00000   0.00000   1.92199
   A77        2.15559   0.00000   0.00000   0.00000   0.00000   2.15559
   A78        2.20561   0.00000   0.00000   0.00000   0.00000   2.20561
   A79        1.84625   0.00000   0.00000   0.00000   0.00000   1.84625
   A80        2.07321   0.00000  -0.00002  -0.00001  -0.00002   2.07318
   A81        2.36364   0.00000   0.00002   0.00001   0.00002   2.36367
   A82        1.89705   0.00000   0.00001   0.00000   0.00000   1.89705
   A83        2.15952   0.00000   0.00006   0.00000   0.00006   2.15957
   A84        2.22463   0.00000  -0.00007   0.00000  -0.00006   2.22457
   A85        1.81703   0.00000   0.00004   0.00000   0.00004   1.81707
   A86        1.86318   0.00000  -0.00004   0.00000  -0.00004   1.86315
   A87        1.83902   0.00000   0.00004  -0.00001   0.00003   1.83906
   A88        1.96774   0.00000   0.00002   0.00002   0.00004   1.96778
   A89        1.96823   0.00000  -0.00004   0.00001  -0.00003   1.96820
   A90        1.99119   0.00000  -0.00002  -0.00002  -0.00004   1.99115
    D1        3.12620   0.00000   0.00000  -0.00001  -0.00001   3.12619
    D2        1.01805   0.00000   0.00000   0.00000  -0.00001   1.01805
    D3       -1.01197   0.00000   0.00000   0.00000  -0.00001  -1.01198
    D4        1.03948   0.00000   0.00000  -0.00001  -0.00001   1.03947
    D5       -1.06866   0.00000   0.00000   0.00000  -0.00001  -1.06867
    D6       -3.09868   0.00000   0.00000   0.00000  -0.00001  -3.09869
    D7       -1.07399   0.00000   0.00000  -0.00001  -0.00001  -1.07400
    D8        3.10106   0.00000   0.00000   0.00000  -0.00001   3.10105
    D9        1.07103   0.00000   0.00000   0.00000  -0.00001   1.07103
   D10       -1.81799   0.00000   0.00007  -0.00005   0.00002  -1.81798
   D11        1.26225   0.00000   0.00007  -0.00004   0.00002   1.26228
   D12        0.30037   0.00000   0.00007  -0.00005   0.00002   0.30039
   D13       -2.90256   0.00000   0.00007  -0.00004   0.00002  -2.90254
   D14        2.32443   0.00000   0.00007  -0.00005   0.00002   2.32445
   D15       -0.87851   0.00000   0.00007  -0.00005   0.00002  -0.87848
   D16        3.08184   0.00000   0.00000   0.00001   0.00001   3.08185
   D17       -0.08186   0.00000  -0.00002   0.00001  -0.00001  -0.08186
   D18       -0.00676   0.00000   0.00000   0.00000   0.00000  -0.00675
   D19        3.11273   0.00000  -0.00001   0.00000  -0.00001   3.11272
   D20       -3.09181   0.00000   0.00000   0.00000   0.00000  -3.09181
   D21        0.06010   0.00000   0.00000   0.00000   0.00000   0.06009
   D22        0.00276   0.00000   0.00000   0.00000   0.00000   0.00276
   D23       -3.12852   0.00000   0.00000   0.00000   0.00000  -3.12852
   D24        0.00829   0.00000   0.00000   0.00000  -0.00001   0.00828
   D25       -2.98171   0.00000   0.00004  -0.00001   0.00003  -2.98168
   D26       -3.11249   0.00000   0.00001   0.00000   0.00001  -3.11248
   D27        0.18070   0.00000   0.00005  -0.00001   0.00004   0.18075
   D28        0.00240   0.00000   0.00000   0.00000   0.00000   0.00239
   D29       -3.13592   0.00000   0.00000   0.00000   0.00000  -3.13592
   D30        3.13362   0.00000   0.00000   0.00000  -0.00001   3.13361
   D31       -0.00470   0.00000   0.00000   0.00000   0.00000  -0.00470
   D32       -0.00642   0.00000   0.00000   0.00000   0.00001  -0.00641
   D33        2.97573   0.00000  -0.00004   0.00001  -0.00003   2.97571
   D34        3.13180   0.00000   0.00000   0.00000   0.00000   3.13180
   D35       -0.16924   0.00000  -0.00004   0.00001  -0.00003  -0.16927
   D36        0.78091   0.00000   0.00003   0.00000   0.00003   0.78094
   D37        2.86604   0.00000   0.00005   0.00002   0.00007   2.86611
   D38       -1.29393   0.00000   0.00003   0.00000   0.00003  -1.29390
   D39       -2.17341   0.00000   0.00008  -0.00001   0.00006  -2.17335
   D40       -0.08829   0.00000   0.00010   0.00001   0.00011  -0.08818
   D41        2.03493   0.00000   0.00008  -0.00001   0.00007   2.03500
   D42       -1.04108   0.00000   0.00001   0.00001   0.00002  -1.04106
   D43        1.06828   0.00000   0.00000   0.00000   0.00000   1.06828
   D44        3.09497   0.00000   0.00001   0.00000   0.00001   3.09498
   D45       -3.12890   0.00000   0.00001   0.00001   0.00002  -3.12888
   D46       -1.01954   0.00000   0.00000   0.00000   0.00000  -1.01954
   D47        1.00716   0.00000   0.00001   0.00000   0.00001   1.00716
   D48        1.06978   0.00000   0.00002   0.00001   0.00002   1.06980
   D49       -3.10405   0.00000   0.00001   0.00000   0.00001  -3.10405
   D50       -1.07735   0.00000   0.00001   0.00000   0.00001  -1.07734
   D51        1.70317   0.00000   0.00002  -0.00005  -0.00003   1.70314
   D52       -1.39695   0.00000   0.00004  -0.00002   0.00002  -1.39693
   D53       -0.41533   0.00000   0.00002  -0.00004  -0.00002  -0.41535
   D54        2.76773   0.00000   0.00005  -0.00002   0.00003   2.76776
   D55       -2.43564   0.00000   0.00002  -0.00004  -0.00003  -2.43567
   D56        0.74742   0.00000   0.00004  -0.00002   0.00002   0.74744
   D57       -3.10619   0.00000   0.00003   0.00000   0.00004  -3.10616
   D58        0.02132   0.00000   0.00003   0.00001   0.00004   0.02135
   D59       -0.00027   0.00000   0.00001  -0.00002  -0.00001  -0.00027
   D60        3.12724   0.00000   0.00000  -0.00001   0.00000   3.12724
   D61        3.11072   0.00000  -0.00003  -0.00001  -0.00004   3.11069
   D62       -0.03971   0.00000  -0.00001  -0.00002  -0.00004  -0.03975
   D63        0.00109   0.00000  -0.00001   0.00001   0.00000   0.00110
   D64        3.13385   0.00000   0.00001  -0.00001   0.00000   3.13385
   D65       -0.00065   0.00000  -0.00001   0.00002   0.00001  -0.00064
   D66        3.09289   0.00000  -0.00005  -0.00001  -0.00006   3.09283
   D67       -3.12900   0.00000  -0.00001   0.00001   0.00000  -3.12899
   D68       -0.03546   0.00000  -0.00004  -0.00002  -0.00006  -0.03552
   D69       -0.00157   0.00000   0.00000   0.00000   0.00000  -0.00157
   D70        3.14057   0.00000   0.00000   0.00000   0.00000   3.14057
   D71       -3.13429   0.00000  -0.00001   0.00002   0.00000  -3.13429
   D72        0.00785   0.00000  -0.00001   0.00001   0.00000   0.00785
   D73        0.00135   0.00000   0.00001  -0.00001   0.00000   0.00134
   D74       -3.08127   0.00000   0.00005   0.00002   0.00007  -3.08120
   D75       -3.14082   0.00000   0.00001  -0.00001   0.00000  -3.14082
   D76        0.05975   0.00000   0.00005   0.00002   0.00007   0.05983
   D77       -0.08916   0.00000  -0.00014   0.00003  -0.00011  -0.08928
   D78       -2.10182   0.00000  -0.00013   0.00002  -0.00011  -2.10193
   D79        1.89519   0.00000  -0.00009   0.00002  -0.00006   1.89512
   D80        2.98725   0.00000  -0.00019  -0.00001  -0.00020   2.98705
   D81        0.97460   0.00000  -0.00018  -0.00001  -0.00019   0.97440
   D82       -1.31158   0.00000  -0.00014  -0.00001  -0.00015  -1.31173
   D83       -1.06368   0.00000   0.00000   0.00000   0.00000  -1.06368
   D84        3.09064   0.00000   0.00000  -0.00001  -0.00001   3.09063
   D85        1.06424   0.00000   0.00000   0.00000   0.00000   1.06423
   D86        1.06099   0.00000   0.00000   0.00000   0.00000   1.06099
   D87       -1.06788   0.00000   0.00000  -0.00001  -0.00001  -1.06789
   D88       -3.09428   0.00000   0.00000  -0.00001   0.00000  -3.09429
   D89        3.14140   0.00000   0.00000   0.00000   0.00000   3.14140
   D90        1.01253   0.00000   0.00000  -0.00001  -0.00001   1.01252
   D91       -1.01388   0.00000   0.00000  -0.00001   0.00000  -1.01388
   D92        0.05884   0.00000  -0.00002   0.00000  -0.00002   0.05882
   D93       -3.08573   0.00000  -0.00003  -0.00001  -0.00004  -3.08576
   D94        2.18845   0.00000  -0.00002   0.00000  -0.00002   2.18843
   D95       -0.95612   0.00000  -0.00003  -0.00001  -0.00003  -0.95615
   D96       -2.06952   0.00000  -0.00002   0.00000  -0.00002  -2.06954
   D97        1.06910   0.00000  -0.00003  -0.00001  -0.00003   1.06906
   D98        3.13946   0.00000  -0.00001  -0.00001  -0.00001   3.13945
   D99        0.01058   0.00000  -0.00001  -0.00001  -0.00002   0.01056
   D100       0.00044   0.00000   0.00000   0.00000   0.00000   0.00044
   D101      -3.12845   0.00000   0.00000   0.00000   0.00000  -3.12845
   D102      -3.13973   0.00000   0.00001   0.00001   0.00001  -3.13972
   D103       0.00031   0.00000   0.00000   0.00001   0.00001   0.00032
   D104      -0.00042   0.00000   0.00000   0.00000   0.00000  -0.00041
   D105       3.13963   0.00000   0.00000   0.00000   0.00000   3.13962
   D106      -0.00030   0.00000   0.00000   0.00000   0.00000  -0.00030
   D107       3.12935   0.00000  -0.00001   0.00000  -0.00001   3.12935
   D108       3.12932   0.00000   0.00000   0.00000   0.00000   3.12932
   D109      -0.02422   0.00000  -0.00001   0.00001   0.00000  -0.02422
   D110       0.00025   0.00000   0.00000   0.00000   0.00000   0.00025
   D111      -3.13987   0.00000  -0.00001   0.00000  -0.00001  -3.13989
   D112      -3.13979   0.00000   0.00000   0.00000   0.00000  -3.13979
   D113       0.00328   0.00000  -0.00001   0.00000  -0.00001   0.00327
   D114       0.00003   0.00000   0.00000   0.00000   0.00000   0.00003
   D115      -3.12666   0.00000   0.00002  -0.00001   0.00001  -3.12665
   D116       3.14010   0.00000   0.00001   0.00000   0.00001   3.14011
   D117       0.01342   0.00000   0.00003  -0.00001   0.00002   0.01343
   D118      -1.08263   0.00000  -0.00008   0.00003  -0.00006  -1.08268
   D119       0.90209   0.00000  -0.00005   0.00003  -0.00002   0.90208
   D120      -3.10650   0.00000  -0.00010   0.00005  -0.00006  -3.10655
   D121       2.04259   0.00000  -0.00010   0.00004  -0.00006   2.04253
   D122      -2.25587   0.00000  -0.00007   0.00004  -0.00002  -2.25589
   D123       0.01872   0.00000  -0.00012   0.00006  -0.00006   0.01866
   D124      -0.41770   0.00000  -0.00028   0.00005  -0.00022  -0.41792
   D125      -2.38863   0.00000  -0.00033   0.00006  -0.00027  -2.38890
   D126       1.62021   0.00000  -0.00030   0.00004  -0.00026   1.61994
   D127       2.64832   0.00000  -0.00032   0.00005  -0.00027   2.64804
   D128       0.67739   0.00000  -0.00037   0.00005  -0.00032   0.67707
   D129      -1.59696   0.00000  -0.00034   0.00003  -0.00031  -1.59728
         Item               Value     Threshold  Converged?
 Maximum Force            0.000005     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000625     0.001800     YES
 RMS     Displacement     0.000136     0.001200     YES
 Predicted change in Energy=-7.455670D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -3.3842         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                -2.6481         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 3.0758         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                -2.046          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 4.2084         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.7006         -DE/DX =    0.0                 !
 ! X15   R(15,-1)                5.2266         -DE/DX =    0.0                 !
 ! Y15   R(15,-2)                0.2796         -DE/DX =    0.0                 !
 ! Z15   R(15,-3)                2.4355         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5535         -DE/DX =    0.0                 !
 ! R2    R(1,22)                 1.0951         -DE/DX =    0.0                 !
 ! R3    R(1,23)                 1.0964         -DE/DX =    0.0                 !
 ! R4    R(1,24)                 1.0974         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.503          -DE/DX =    0.0                 !
 ! R6    R(2,25)                 1.0955         -DE/DX =    0.0                 !
 ! R7    R(2,26)                 1.0986         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3864         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4016         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4127         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.0795         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3671         -DE/DX =    0.0                 !
 ! R13   R(5,28)                 1.0144         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3497         -DE/DX =    0.0                 !
 ! R15   R(6,29)                 1.0791         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 2.438          -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5527         -DE/DX =    0.0                 !
 ! R18   R(8,30)                 1.0963         -DE/DX =    0.0                 !
 ! R19   R(8,31)                 1.0953         -DE/DX =    0.0                 !
 ! R20   R(8,32)                 1.0972         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.504          -DE/DX =    0.0                 !
 ! R22   R(9,33)                 1.0958         -DE/DX =    0.0                 !
 ! R23   R(9,34)                 1.0985         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.3855         -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4015         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.414          -DE/DX =    0.0                 !
 ! R27   R(11,35)                1.0788         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3674         -DE/DX =    0.0                 !
 ! R29   R(12,36)                1.0145         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3493         -DE/DX =    0.0                 !
 ! R31   R(13,37)                1.079          -DE/DX =    0.0                 !
 ! R32   R(14,49)                2.4385         -DE/DX =    0.0                 !
 ! R33   R(15,16)                1.5433         -DE/DX =    0.0                 !
 ! R34   R(15,38)                1.0971         -DE/DX =    0.0                 !
 ! R35   R(15,39)                1.0971         -DE/DX =    0.0                 !
 ! R36   R(15,40)                1.0945         -DE/DX =    0.0                 !
 ! R37   R(16,17)                1.5057         -DE/DX =    0.0                 !
 ! R38   R(16,41)                1.0997         -DE/DX =    0.0                 !
 ! R39   R(16,42)                1.0997         -DE/DX =    0.0                 !
 ! R40   R(17,18)                1.3859         -DE/DX =    0.0                 !
 ! R41   R(17,19)                1.4026         -DE/DX =    0.0                 !
 ! R42   R(18,21)                1.4149         -DE/DX =    0.0                 !
 ! R43   R(18,43)                1.079          -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3672         -DE/DX =    0.0                 !
 ! R45   R(19,44)                1.0147         -DE/DX =    0.0                 !
 ! R46   R(20,21)                1.3491         -DE/DX =    0.0                 !
 ! R47   R(20,45)                1.0791         -DE/DX =    0.0                 !
 ! R48   R(21,49)                2.434          -DE/DX =    0.0                 !
 ! R49   R(46,47)                0.9792         -DE/DX =    0.0                 !
 ! R50   R(46,48)                0.9788         -DE/DX =    0.0                 !
 ! R51   R(46,49)                2.3909         -DE/DX =    0.0                 !
 ! A1    A(2,1,22)             109.8373         -DE/DX =    0.0                 !
 ! A2    A(2,1,23)             111.1883         -DE/DX =    0.0                 !
 ! A3    A(2,1,24)             111.8748         -DE/DX =    0.0                 !
 ! A4    A(22,1,23)            108.0613         -DE/DX =    0.0                 !
 ! A5    A(22,1,24)            107.5412         -DE/DX =    0.0                 !
 ! A6    A(23,1,24)            108.1908         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.7525         -DE/DX =    0.0                 !
 ! A8    A(1,2,25)             109.462          -DE/DX =    0.0                 !
 ! A9    A(1,2,26)             109.5819         -DE/DX =    0.0                 !
 ! A10   A(3,2,25)             108.4332         -DE/DX =    0.0                 !
 ! A11   A(3,2,26)             110.0183         -DE/DX =    0.0                 !
 ! A12   A(25,2,26)            106.3851         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.0911         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.2626         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.5772         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              110.1976         -DE/DX =    0.0                 !
 ! A17   A(3,4,27)             127.3482         -DE/DX =    0.0                 !
 ! A18   A(7,4,27)             122.4418         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.3175         -DE/DX =    0.0                 !
 ! A20   A(3,5,28)             125.1039         -DE/DX =    0.0                 !
 ! A21   A(6,5,28)             125.5757         -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              110.1173         -DE/DX =    0.0                 !
 ! A23   A(5,6,29)             123.6918         -DE/DX =    0.0                 !
 ! A24   A(7,6,29)             126.1906         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              105.7883         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             124.8535         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             128.6902         -DE/DX =    0.0                 !
 ! A28   A(9,8,30)             111.1433         -DE/DX =    0.0                 !
 ! A29   A(9,8,31)             109.862          -DE/DX =    0.0                 !
 ! A30   A(9,8,32)             111.7674         -DE/DX =    0.0                 !
 ! A31   A(30,8,31)            108.1221         -DE/DX =    0.0                 !
 ! A32   A(30,8,32)            108.1568         -DE/DX =    0.0                 !
 ! A33   A(31,8,32)            107.6518         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             113.2109         -DE/DX =    0.0                 !
 ! A35   A(8,9,33)             109.2788         -DE/DX =    0.0                 !
 ! A36   A(8,9,34)             109.5798         -DE/DX =    0.0                 !
 ! A37   A(10,9,33)            108.3505         -DE/DX =    0.0                 !
 ! A38   A(10,9,34)            109.8653         -DE/DX =    0.0                 !
 ! A39   A(33,9,34)            106.3143         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            131.753          -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            123.6519         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.5636         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           110.2388         -DE/DX =    0.0                 !
 ! A44   A(10,11,35)           127.3952         -DE/DX =    0.0                 !
 ! A45   A(14,11,35)           122.361          -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.3391         -DE/DX =    0.0                 !
 ! A47   A(10,12,36)           125.1557         -DE/DX =    0.0                 !
 ! A48   A(13,12,36)           125.5031         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           110.1283         -DE/DX =    0.0                 !
 ! A50   A(12,13,37)           123.4887         -DE/DX =    0.0                 !
 ! A51   A(14,13,37)           126.3829         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           105.7302         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           119.4174         -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           134.7742         -DE/DX =    0.0                 !
 ! A55   A(16,15,38)           111.4665         -DE/DX =    0.0                 !
 ! A56   A(16,15,39)           111.4557         -DE/DX =    0.0                 !
 ! A57   A(16,15,40)           109.8637         -DE/DX =    0.0                 !
 ! A58   A(38,15,39)           108.7666         -DE/DX =    0.0                 !
 ! A59   A(38,15,40)           107.5108         -DE/DX =    0.0                 !
 ! A60   A(39,15,40)           107.6217         -DE/DX =    0.0                 !
 ! A61   A(15,16,17)           112.9681         -DE/DX =    0.0                 !
 ! A62   A(15,16,41)           109.3747         -DE/DX =    0.0                 !
 ! A63   A(15,16,42)           109.3286         -DE/DX =    0.0                 !
 ! A64   A(17,16,41)           109.2995         -DE/DX =    0.0                 !
 ! A65   A(17,16,42)           109.2825         -DE/DX =    0.0                 !
 ! A66   A(41,16,42)           106.3732         -DE/DX =    0.0                 !
 ! A67   A(16,17,18)           132.1908         -DE/DX =    0.0                 !
 ! A68   A(16,17,19)           123.2551         -DE/DX =    0.0                 !
 ! A69   A(18,17,19)           104.554          -DE/DX =    0.0                 !
 ! A70   A(17,18,21)           110.1856         -DE/DX =    0.0                 !
 ! A71   A(17,18,43)           127.3358         -DE/DX =    0.0                 !
 ! A72   A(21,18,43)           122.4746         -DE/DX =    0.0                 !
 ! A73   A(17,19,20)           109.3564         -DE/DX =    0.0                 !
 ! A74   A(17,19,44)           125.155          -DE/DX =    0.0                 !
 ! A75   A(20,19,44)           125.4885         -DE/DX =    0.0                 !
 ! A76   A(19,20,21)           110.1218         -DE/DX =    0.0                 !
 ! A77   A(19,20,45)           123.5061         -DE/DX =    0.0                 !
 ! A78   A(21,20,45)           126.372          -DE/DX =    0.0                 !
 ! A79   A(18,21,20)           105.7823         -DE/DX =    0.0                 !
 ! A80   A(18,21,49)           118.786          -DE/DX =    0.0                 !
 ! A81   A(20,21,49)           135.4269         -DE/DX =    0.0                 !
 ! A82   A(47,46,48)           108.6928         -DE/DX =    0.0                 !
 ! A83   A(47,46,49)           123.7311         -DE/DX =    0.0                 !
 ! A84   A(48,46,49)           127.462          -DE/DX =    0.0                 !
 ! A85   A(7,49,14)            104.1083         -DE/DX =    0.0                 !
 ! A86   A(7,49,21)            106.7525         -DE/DX =    0.0                 !
 ! A87   A(7,49,46)            105.3682         -DE/DX =    0.0                 !
 ! A88   A(14,49,21)           112.7433         -DE/DX =    0.0                 !
 ! A89   A(14,49,46)           112.7715         -DE/DX =    0.0                 !
 ! A90   A(21,49,46)           114.0868         -DE/DX =    0.0                 !
 ! D1    D(22,1,2,3)           179.1179         -DE/DX =    0.0                 !
 ! D2    D(22,1,2,25)           58.3302         -DE/DX =    0.0                 !
 ! D3    D(22,1,2,26)          -57.9817         -DE/DX =    0.0                 !
 ! D4    D(23,1,2,3)            59.558          -DE/DX =    0.0                 !
 ! D5    D(23,1,2,25)          -61.2297         -DE/DX =    0.0                 !
 ! D6    D(23,1,2,26)         -177.5416         -DE/DX =    0.0                 !
 ! D7    D(24,1,2,3)           -61.5348         -DE/DX =    0.0                 !
 ! D8    D(24,1,2,25)          177.6775         -DE/DX =    0.0                 !
 ! D9    D(24,1,2,26)           61.3657         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)           -104.1634         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)             72.3217         -DE/DX =    0.0                 !
 ! D12   D(25,2,3,4)            17.2102         -DE/DX =    0.0                 !
 ! D13   D(25,2,3,5)          -166.3047         -DE/DX =    0.0                 !
 ! D14   D(26,2,3,4)           133.1802         -DE/DX =    0.0                 !
 ! D15   D(26,2,3,5)           -50.3347         -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)            176.5765         -DE/DX =    0.0                 !
 ! D17   D(2,3,4,27)            -4.69           -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)             -0.3872         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,27)           178.3463         -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)           -177.1476         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,28)             3.4433         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)              0.158          -DE/DX =    0.0                 !
 ! D23   D(4,3,5,28)          -179.2511         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)              0.4747         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)          -170.8395         -DE/DX =    0.0                 !
 ! D26   D(27,4,7,6)          -178.3323         -DE/DX =    0.0                 !
 ! D27   D(27,4,7,49)           10.3535         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)              0.1373         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,29)          -179.6751         -DE/DX =    0.0                 !
 ! D30   D(28,5,6,7)           179.543          -DE/DX =    0.0                 !
 ! D31   D(28,5,6,29)           -0.2694         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)             -0.3676         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)           170.4969         -DE/DX =    0.0                 !
 ! D34   D(29,6,7,4)           179.4389         -DE/DX =    0.0                 !
 ! D35   D(29,6,7,49)           -9.6966         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)           44.743          -DE/DX =    0.0                 !
 ! D37   D(4,7,49,21)          164.2118         -DE/DX =    0.0                 !
 ! D38   D(4,7,49,46)          -74.1369         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)         -124.5273         -DE/DX =    0.0                 !
 ! D40   D(6,7,49,21)           -5.0584         -DE/DX =    0.0                 !
 ! D41   D(6,7,49,46)          116.5929         -DE/DX =    0.0                 !
 ! D42   D(30,8,9,10)          -59.6496         -DE/DX =    0.0                 !
 ! D43   D(30,8,9,33)           61.2077         -DE/DX =    0.0                 !
 ! D44   D(30,8,9,34)          177.3289         -DE/DX =    0.0                 !
 ! D45   D(31,8,9,10)         -179.2727         -DE/DX =    0.0                 !
 ! D46   D(31,8,9,33)          -58.4155         -DE/DX =    0.0                 !
 ! D47   D(31,8,9,34)           57.7057         -DE/DX =    0.0                 !
 ! D48   D(32,8,9,10)           61.2937         -DE/DX =    0.0                 !
 ! D49   D(32,8,9,33)         -177.849          -DE/DX =    0.0                 !
 ! D50   D(32,8,9,34)          -61.7278         -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)           97.5844         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)          -80.0393         -DE/DX =    0.0                 !
 ! D53   D(33,9,10,11)         -23.7968         -DE/DX =    0.0                 !
 ! D54   D(33,9,10,12)         158.5795         -DE/DX =    0.0                 !
 ! D55   D(34,9,10,11)        -139.5521         -DE/DX =    0.0                 !
 ! D56   D(34,9,10,12)          42.8243         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)        -177.9717         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,35)           1.2213         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)         -0.0153         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,35)        179.1776         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)         178.2312         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,36)          -2.2753         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)          0.0627         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,36)        179.5562         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)         -0.0373         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        177.2094         -DE/DX =    0.0                 !
 ! D67   D(35,11,14,13)       -179.2782         -DE/DX =    0.0                 !
 ! D68   D(35,11,14,49)         -2.0315         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)         -0.0902         -DE/DX =    0.0                 !
 ! D70   D(10,12,13,37)        179.9413         -DE/DX =    0.0                 !
 ! D71   D(36,12,13,14)       -179.5816         -DE/DX =    0.0                 !
 ! D72   D(36,12,13,37)          0.4499         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)          0.0771         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -176.5438         -DE/DX =    0.0                 !
 ! D75   D(37,13,14,11)       -179.9555         -DE/DX =    0.0                 !
 ! D76   D(37,13,14,49)          3.4236         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)          -5.1088         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,21)       -120.4253         -DE/DX =    0.0                 !
 ! D79   D(11,14,49,46)        108.5863         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)         171.1568         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,21)         55.8403         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,46)        -75.1481         -DE/DX =    0.0                 !
 ! D83   D(38,15,16,17)        -60.9442         -DE/DX =    0.0                 !
 ! D84   D(38,15,16,41)        177.0806         -DE/DX =    0.0                 !
 ! D85   D(38,15,16,42)         60.9762         -DE/DX =    0.0                 !
 ! D86   D(39,15,16,17)         60.7902         -DE/DX =    0.0                 !
 ! D87   D(39,15,16,41)        -61.1849         -DE/DX =    0.0                 !
 ! D88   D(39,15,16,42)       -177.2894         -DE/DX =    0.0                 !
 ! D89   D(40,15,16,17)        179.9888         -DE/DX =    0.0                 !
 ! D90   D(40,15,16,41)         58.0136         -DE/DX =    0.0                 !
 ! D91   D(40,15,16,42)        -58.0909         -DE/DX =    0.0                 !
 ! D92   D(15,16,17,18)          3.3713         -DE/DX =    0.0                 !
 ! D93   D(15,16,17,19)       -176.7991         -DE/DX =    0.0                 !
 ! D94   D(41,16,17,18)        125.3887         -DE/DX =    0.0                 !
 ! D95   D(41,16,17,19)        -54.7817         -DE/DX =    0.0                 !
 ! D96   D(42,16,17,18)       -118.575          -DE/DX =    0.0                 !
 ! D97   D(42,16,17,19)         61.2547         -DE/DX =    0.0                 !
 ! D98   D(16,17,18,21)        179.8778         -DE/DX =    0.0                 !
 ! D99   D(16,17,18,43)          0.6061         -DE/DX =    0.0                 !
 ! D100  D(19,17,18,21)          0.025          -DE/DX =    0.0                 !
 ! D101  D(19,17,18,43)       -179.2468         -DE/DX =    0.0                 !
 ! D102  D(16,17,19,20)       -179.8935         -DE/DX =    0.0                 !
 ! D103  D(16,17,19,44)          0.0177         -DE/DX =    0.0                 !
 ! D104  D(18,17,19,20)         -0.0239         -DE/DX =    0.0                 !
 ! D105  D(18,17,19,44)        179.8873         -DE/DX =    0.0                 !
 ! D106  D(17,18,21,20)         -0.017          -DE/DX =    0.0                 !
 ! D107  D(17,18,21,49)        179.2988         -DE/DX =    0.0                 !
 ! D108  D(43,18,21,20)        179.2966         -DE/DX =    0.0                 !
 ! D109  D(43,18,21,49)         -1.3876         -DE/DX =    0.0                 !
 ! D110  D(17,19,20,21)          0.0143         -DE/DX =    0.0                 !
 ! D111  D(17,19,20,45)       -179.9015         -DE/DX =    0.0                 !
 ! D112  D(44,19,20,21)       -179.8965         -DE/DX =    0.0                 !
 ! D113  D(44,19,20,45)          0.1877         -DE/DX =    0.0                 !
 ! D114  D(19,20,21,18)          0.0015         -DE/DX =    0.0                 !
 ! D115  D(19,20,21,49)       -179.1442         -DE/DX =    0.0                 !
 ! D116  D(45,20,21,18)        179.9143         -DE/DX =    0.0                 !
 ! D117  D(45,20,21,49)          0.7687         -DE/DX =    0.0                 !
 ! D118  D(18,21,49,7)         -62.0299         -DE/DX =    0.0                 !
 ! D119  D(18,21,49,14)         51.6862         -DE/DX =    0.0                 !
 ! D120  D(18,21,49,46)       -177.9891         -DE/DX =    0.0                 !
 ! D121  D(20,21,49,7)         117.032          -DE/DX =    0.0                 !
 ! D122  D(20,21,49,14)       -129.2519         -DE/DX =    0.0                 !
 ! D123  D(20,21,49,46)          1.0728         -DE/DX =    0.0                 !
 ! D124  D(47,46,49,7)         -23.9324         -DE/DX =    0.0                 !
 ! D125  D(47,46,49,14)       -136.8583         -DE/DX =    0.0                 !
 ! D126  D(47,46,49,21)         92.831          -DE/DX =    0.0                 !
 ! D127  D(48,46,49,7)         151.7373         -DE/DX =    0.0                 !
 ! D128  D(48,46,49,14)         38.8114         -DE/DX =    0.0                 !
 ! D129  D(48,46,49,21)        -91.4993         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.384199   -2.648091    3.075848
      2          6           0       -3.341409   -3.176544    1.615590
      3          6           0       -2.087861   -2.776563    0.889150
      4          6           0       -1.841757   -1.816627   -0.080363
      5          7           0       -0.830875   -3.334123    1.160621
      6          6           0        0.112747   -2.722034    0.383509
      7          7           0       -0.464117   -1.778984   -0.390841
      8          6           0       -2.045981    4.208433    2.700645
      9          6           0       -2.699791    3.817119    1.347788
     10          6           0       -1.713016    3.287865    0.343673
     11          6           0       -1.362816    1.995738   -0.013037
     12          7           0       -0.881282    4.105631   -0.433261
     13          6           0       -0.077609    3.322175   -1.214381
     14          7           0       -0.338835    2.017910   -0.987842
     15          6           0        5.226557    0.279560    2.435485
     16          6           0        5.873232   -0.032736    1.069437
     17          6           0        4.864875   -0.170658   -0.040154
     18          6           0        3.488552   -0.011302   -0.072206
     19          7           0        5.210270   -0.517145   -1.354612
     20          6           0        4.080751   -0.559107   -2.123883
     21          7           0        2.999112   -0.255019   -1.377163
     22          1           0       -4.321228   -2.952606    3.553967
     23          1           0       -3.328857   -1.553466    3.102905
     24          1           0       -2.559601   -3.047853    3.679686
     25          1           0       -4.202284   -2.787184    1.061145
     26          1           0       -3.442578   -4.270441    1.616791
     27          1           0       -2.563674   -1.181970   -0.571712
     28          1           0       -0.655089   -4.081420    1.823658
     29          1           0        1.161163   -2.976867    0.402762
     30          1           0       -1.550175    3.347380    3.163936
     31          1           0       -2.812590    4.573161    3.392741
     32          1           0       -1.302369    5.005728    2.577623
     33          1           0       -3.460335    3.047814    1.522623
     34          1           0       -3.228669    4.684577    0.929957
     35          1           0       -1.770490    1.075523    0.375373
     36          1           0       -0.883534    5.120053   -0.421651
     37          1           0        0.652038    3.718509   -1.903430
     38          1           0        4.675556    1.227936    2.411420
     39          1           0        4.541608   -0.518780    2.747118
     40          1           0        6.002288    0.368751    3.202481
     41          1           0        6.458199   -0.960714    1.146360
     42          1           0        6.587372    0.763624    0.814235
     43          1           0        2.842895    0.268200    0.745914
     44          1           0        6.152477   -0.705242   -1.680847
     45          1           0        4.084442   -0.804773   -3.174594
     46          8           0       -0.045049   -0.604236   -4.023220
     47          1           0       -0.321522   -1.496653   -4.316617
     48          1           0       -0.140209    0.016332   -4.774119
     49         20           0        0.604928   -0.085765   -1.781590
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553526   0.000000
     3  C    2.545318   1.503024   0.000000
     4  C    3.610004   2.640945   1.386363   0.000000
     5  N    3.264690   2.556288   1.401636   2.205611   0.000000
     6  C    4.413932   3.695375   2.258611   2.203412   1.367106
     7  N    4.615210   3.775944   2.295668   1.412694   2.227107
     8  C    6.995964   7.575840   7.216193   6.639056   7.793478
     9  C    6.727075   7.028137   6.637880   5.874941   7.393791
    10  C    6.744865   6.786606   6.100438   5.123692   6.730253
    11  C    5.932314   5.772327   4.910651   3.842921   5.483416
    12  N    8.011941   7.954878   7.111203   6.010007   7.608741
    13  C    8.061245   7.803490   6.757260   5.550270   7.107344
    14  N    6.896331   6.540310   5.437754   4.217341   5.788113
    15  C    9.117364   9.275070   8.076618   7.790029   7.167738
    16  C    9.826790   9.751482   8.422594   8.001584   7.473454
    17  C    9.159387   8.894939   7.482974   6.905776   6.625024
    18  C    8.006098   7.714646   6.298195   5.627739   5.587347
    19  N    9.901253   9.435344   7.962547   7.283093   7.124408
    20  C    9.334160   8.713386   7.214379   6.390104   6.527844
    21  N    8.142651   7.595662   6.113236   5.249221   5.530825
    22  H    1.095149   2.183460   3.481403   4.543851   4.249262
    23  H    1.096357   2.201510   2.817224   3.523339   3.630857
    24  H    1.097449   2.210944   2.843101   4.021092   3.068571
    25  H    2.178907   1.095499   2.121433   2.795910   3.416934
    26  H    2.182722   1.098567   2.143920   3.385878   2.811722
    27  H    4.015902   3.060636   2.214327   1.079527   3.261186
    28  H    3.327229   2.842254   2.151463   3.187909   1.014382
    29  H    5.283351   4.667331   3.291330   3.255317   2.161064
    30  H    6.270332   6.940278   6.554878   6.105527   7.012356
    31  H    7.250768   7.968428   7.798183   7.337191   8.451905
    32  H    7.947527   8.487212   8.002000   7.341686   8.472504
    33  H    5.904374   6.226188   6.017337   5.371419   6.911890
    34  H    7.641796   7.891769   7.547961   6.723833   8.372704
    35  H    4.874620   4.699574   3.899136   2.928704   4.576513
    36  H    8.878619   8.889602   8.094761   7.010863   8.601131
    37  H    9.034269   8.710504   7.582316   6.338794   7.831160
    38  H    8.967982   9.181748   8.006068   7.612733   7.259315
    39  H    8.213431   8.395595   7.245654   7.101155   6.269506
    40  H    9.860199  10.118893   8.983041   8.779634   8.035707
    41  H   10.170692  10.057952   8.740630   8.433665   7.665760
    42  H   10.779004  10.712039   9.370070   8.860486   8.481857
    43  H    7.260169   7.132196   5.796849   5.193766   5.161909
    44  H   10.832774  10.349285   8.876848   8.228274   7.984495
    45  H    9.911934   9.149559   7.648484   6.761505   7.025101
    46  O    8.107036   7.019896   5.746605   4.499352   5.911177
    47  H    8.084203   6.865336   5.644302   4.512133   5.799645
    48  H    8.901944   7.827549   6.608043   5.318491   6.850088
    49  Ca   6.787735   6.055355   4.650200   3.446204   4.611937
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349716   0.000000
     8  C    7.619750   6.921614   0.000000
     9  C    7.183364   6.271956   1.552680   0.000000
    10  C    6.281233   5.269935   2.552181   1.504021   0.000000
    11  C    4.959023   3.898579   3.567465   2.637570   1.385451
    12  N    6.947821   5.899535   3.344916   2.561708   1.401481
    13  C    6.254754   5.181643   4.470724   3.699394   2.259041
    14  N    4.954957   3.845583   4.617106   3.777093   2.296539
    15  C    6.274650   6.679034   8.270198   8.747823   7.847500
    16  C    6.394216   6.733779   9.130295   9.401892   8.312898
    17  C    5.410336   5.577441   8.628346   8.663309   7.441596
    18  C    4.353366   4.341638   7.491723   7.414093   6.173635
    19  N    5.819565   5.892347   9.561871   9.415831   8.080480
    20  C    5.168203   5.014714   9.140151   8.785192   7.379415
    21  N    4.185359   3.910147   7.874255   7.515661   6.141454
    22  H    5.455741   5.640586   7.562102   7.302429   7.486804
    23  H    4.539307   4.523700   5.916676   5.685010   5.801964
    24  H    4.255864   4.750818   7.340027   7.251568   7.210201
    25  H    4.368402   4.135049   7.501750   6.779120   6.604350
    26  H    4.069262   4.371405   8.661208   8.126053   7.857494
    27  H    3.232256   2.190270   6.327146   5.356669   4.641226
    28  H    2.124037   3.200264   8.451351   8.172770   7.590515
    29  H    1.079113   2.169393   8.197230   7.871358   6.892841
    30  H    6.879961   6.332106   1.096300   2.200151   2.825586
    31  H    8.416231   7.757614   1.095314   2.183153   3.486813
    32  H    8.156899   7.452970   1.097166   2.208636   2.847844
    33  H    6.881544   5.994718   2.176044   1.095822   2.121479
    34  H    8.143805   7.152962   2.181926   1.098535   2.142834
    35  H    4.238878   3.231393   3.911255   3.053775   2.213316
    36  H    7.946017   6.911843   3.454138   2.850849   2.151900
    37  H    6.855765   5.810004   5.358810   4.670642   3.290655
    38  H    6.366624   6.581069   7.358402   7.888658   7.023726
    39  H    5.482316   6.040876   8.108331   8.555466   7.706323
    40  H    7.224005   7.703189   8.931385   9.542395   8.730402
    41  H    6.629400   7.137998  10.072585  10.331362   9.244646
    42  H    7.365874   7.592138   9.484726   9.790807   8.688478
    43  H    4.065286   4.052099   6.576284   6.608967   5.480556
    44  H    6.693829   6.826152  10.514580  10.391680   9.050390
    45  H    5.666599   5.421047   9.860667   9.372280   7.920758
    46  O    4.891751   3.840550   8.507401   7.446057   6.082789
    47  H    4.876611   3.938497   9.206722   8.122673   6.822476
    48  H    5.844977   4.747757   8.779396   7.646907   6.274429
    49  Ca   3.446710   2.438037   6.749659   5.995555   4.612049
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204566   0.000000
    13  C    2.203274   1.367422   0.000000
    14  N    1.413956   2.227192   1.349320   0.000000
    15  C    7.236046   7.757205   7.121321   6.761259   0.000000
    16  C    7.592552   8.062732   7.203038   6.857647   1.543310
    17  C    6.593796   7.173528   6.164969   5.724207   2.542106
    18  C    5.250474   6.014561   5.013395   4.427751   3.064927
    19  N    7.163788   7.702334   6.536184   6.111758   3.872964
    20  C    6.373015   7.017104   5.760512   5.240644   4.775361
    21  N    5.094424   5.913009   4.721125   4.057052   4.447873
    22  H    6.779516   8.806244   8.950883   7.822628  10.141899
    23  H    5.115786   7.107775   7.278835   6.199126   8.774996
    24  H    6.364456   8.420535   8.407700   7.237373   8.558269
    25  H    5.665050   7.795717   7.714611   6.497193  10.009834
    26  H    6.800497   8.995640   8.774188   7.480689   9.824800
    27  H    3.442675   5.550526   5.184675   3.919478   8.477442
    28  H    6.387971   8.495449   8.023489   6.723568   7.347533
    29  H    5.591973   7.418376   6.620244   5.397367   5.591397
    30  H    3.457628   3.736601   4.619388   4.524609   7.474374
    31  H    4.510464   4.311245   5.501878   5.642542   9.164019
    32  H    3.971802   3.170633   4.325932   4.750578   8.061250
    33  H    2.804408   3.405286   4.359966   4.136049   9.162895
    34  H    3.405951   2.775566   4.047654   4.374952   9.652028
    35  H    1.078822   3.259775   3.231193   2.189996   7.337322
    36  H    3.187165   1.014491   2.123747   3.200087   8.302217
    37  H    3.255942   2.159243   1.079006   2.170753   7.181837
    38  H    6.552056   6.873994   6.334417   6.109268   1.097086
    39  H    6.985948   7.804340   7.196080   6.648567   1.097095
    40  H    8.199476   8.635186   8.074437   7.777427   1.094530
    41  H    8.441154   9.057099   8.162905   7.721832   2.171881
    42  H    8.087519   8.276838   7.421821   7.265883   2.171310
    43  H    4.609599   5.475932   4.658203   4.023779   2.921750
    44  H    8.158217   8.612476   7.433145   7.073397   4.332592
    45  H    6.892817   7.502359   6.180356   5.684612   5.826937
    46  O    4.957615   5.980797   4.827767   4.021876   8.383663
    47  H    5.639316   6.839544   5.736241   4.840785   8.917791
    48  H    5.299125   6.009543   4.858421   4.287385   8.991655
    49  Ca   3.366371   4.647001   3.521596   2.438478   6.267108
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505655   0.000000
    18  C    2.643957   1.385889   0.000000
    19  N    2.559333   1.402552   2.205619   0.000000
    20  C    3.699641   2.260016   2.204579   1.367242   0.000000
    21  N    3.780982   2.296907   1.414872   2.226755   1.349075
    22  H   10.891535  10.248972   9.099069  10.994320  10.419216
    23  H    9.545996   8.884156   7.677022   9.688143   9.121971
    24  H    9.328290   8.788532   7.738054   9.597892   9.163489
    25  H   10.445242   9.501182   8.254633   9.979235   9.149721
    26  H   10.249003   9.411030   8.308643   9.888794   9.185158
    27  H    8.671534   7.515894   6.184611   7.841500   6.851684
    28  H    7.718786   7.016969   6.109821   7.563590   7.100560
    29  H    5.596066   4.667812   3.799593   5.053104   4.555600
    30  H    8.421347   7.987218   6.866012   9.003080   8.656153
    31  H   10.102254   9.655675   8.528045  10.621434  10.212319
    32  H    8.896629   8.466560   7.425975   9.401014   9.058120
    33  H    9.839240   9.061455   7.758138   9.806467   9.120025
    34  H   10.252663   9.487881   8.256916  10.173144   9.499988
    35  H    7.754769   6.764148   5.388788   7.366169   6.569270
    36  H    8.627193   7.821852   6.750411   8.353613   7.732695
    37  H    7.083124   6.028716   5.030972   6.246554   5.486590
    38  H    2.196506   2.828802   3.018789   4.185000   4.910833
    39  H    2.196377   2.827468   3.052056   4.155876   4.892920
    40  H    2.174333   3.478412   4.145707   4.709481   5.737890
    41  H    1.099657   2.137916   3.347401   2.830008   4.063008
    42  H    1.099688   2.137722   3.314962   2.870658   4.082316
    43  H    3.062380   2.213347   1.079034   3.260896   3.233027
    44  H    2.845049   2.153038   3.188382   1.014675   2.123602
    45  H    4.669862   3.291792   3.257222   2.159294   1.079055
    46  O    7.828653   6.337204   5.333705   5.894694   4.542217
    47  H    8.338321   6.851651   5.893891   6.350876   5.006704
    48  H    8.385167   6.891753   5.939415   6.372224   5.017109
    49  Ca   5.990509   4.602929   3.353032   4.645166   3.524566
                   21         22         23         24         25
    21  N    0.000000
    22  H    9.229323   0.000000
    23  H    7.861308   1.773655   0.000000
    24  H    8.016915   1.768674   1.776970   0.000000
    25  H    8.013570   2.501134   2.540417   3.102114   0.000000
    26  H    8.159825   2.502272   3.098939   2.555368   1.756687
    27  H    5.696717   4.821346   3.771781   4.642835   2.815667
    28  H    6.183832   4.208178   3.895646   2.853115   3.852151
    29  H    3.735592   6.323551   5.429284   4.958563   5.407034
    30  H    7.368505   6.893524   5.213992   6.494916   7.006302
    31  H    8.935278   7.677184   6.155168   7.630609   7.844888
    32  H    7.862477   8.567487   6.885172   8.225287   8.452141
    33  H    7.812933   6.393163   4.866863   6.528506   5.900055
    34  H    8.276936   8.148968   6.606430   8.234023   7.536069
    35  H    5.252697   5.730231   4.096281   5.342603   4.615670
    36  H    6.699205   9.632814   7.933344   9.292193   8.702711
    37  H    4.644851   9.950896   8.288826   9.341812   8.641596
    38  H    4.400338   9.986214   8.502057   8.499315   9.836690
    39  H    4.411185   9.226288   7.946155   7.595595   9.189332
    40  H    5.511923  10.850343   9.527597   9.230755  10.893968
    41  H    4.339523  11.223202   9.998294   9.596593  10.816153
    42  H    4.326138  11.845423  10.437361  10.315293  11.361597
    43  H    2.192173   8.341667   6.853058   6.984997   7.685655
    44  H    3.199787  11.922769  10.653613  10.493971  10.912107
    45  H    2.170468  10.979162   9.742923   9.805909   9.515318
    46  O    4.048516   9.011898   7.903549   8.463391   6.920884
    47  H    4.605285   8.947823   8.006036   8.447253   6.756191
    48  H    4.633387   9.780211   8.641716   9.311794   7.642674
    49  Ca   2.433994   7.807301   6.441048   6.972355   6.203877
                   26         27         28         29         30
    26  H    0.000000
    27  H    3.885959   0.000000
    28  H    2.801539   4.217500   0.000000
    29  H    4.933724   4.248019   2.556903   0.000000
    30  H    8.000378   5.957957   7.601617   7.414279   0.000000
    31  H    9.042134   6.992881   9.056412   9.040665   1.774425
    32  H    9.568230   7.056686   9.141318   8.632545   1.776314
    33  H    7.318883   4.804302   7.667203   7.675227   2.536209
    34  H    8.983866   6.092093   9.179581   8.845693   3.097757
    35  H    5.737276   2.573400   5.471353   5.001720   3.603603
    36  H    9.944111   6.523870   9.474212   8.391696   4.055023
    37  H    9.642674   6.010738   8.742920   7.099703   5.537660
    38  H    9.837057   8.192263   7.546555   5.836611   6.619521
    39  H    8.893809   7.870165   6.367954   4.792245   7.227085
    40  H   10.641523   9.488150   8.125629   6.516754   8.118708
    41  H   10.449928   9.186671   7.797205   5.716328   9.314738
    42  H   11.251036   9.457686   8.771922   6.603357   8.855313
    43  H    7.801594   5.750663   5.684771   3.671027   5.884492
    44  H   10.754076   8.799361   8.367980   5.866423   9.961251
    45  H    9.572056   7.149456   7.627719   5.105000   9.442788
    46  O    7.536179   4.311630   6.830002   5.164653   8.338818
    47  H    7.255359   4.376138   6.670477   5.163519   8.996272
    48  H    8.374115   4.996933   7.783787   6.119878   8.723337
    49  Ca   6.741129   3.564479   5.527270   3.665960   6.394465
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.769830   0.000000
    33  H    2.498720   3.098914   0.000000
    34  H    2.500168   2.555107   1.756108   0.000000
    35  H    4.735394   4.529410   2.839312   3.931809   0.000000
    36  H    4.309285   3.030534   3.835920   2.741559   4.216653
    37  H    6.386197   5.055342   5.394375   4.901149   4.248171
    38  H    8.259894   7.073537   8.384190   8.753278   6.761673
    39  H    8.968217   8.043693   8.845964   9.526500   6.928893
    40  H    9.768077   8.674677   9.977001  10.440368   8.301093
    41  H   11.028034   9.893097  10.704541  11.213900   8.511874
    42  H   10.465207   9.129786  10.328395  10.570805   8.375185
    43  H    7.584385   6.556107   6.932549   7.510136   4.698126
    44  H   11.574768  10.311376  10.805268  11.129796   8.376907
    45  H   10.937144   9.791204   9.686586  10.023069   7.100564
    46  O    9.458394   8.753496   7.467130   7.914603   5.014614
    47  H   10.123353   9.527516   8.037478   8.613109   5.543498
    48  H    9.726455   8.960626   7.737059   7.991720   5.504268
    49  Ca   7.756206   6.968775   6.104384   6.693663   3.412285
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.553033   0.000000
    38  H    7.353798   6.403872   0.000000
    39  H    8.442138   7.396686   1.783718   0.000000
    40  H    9.117222   8.118891   1.767539   1.768800   0.000000
    41  H    9.661026   8.056541   3.093280   2.535952   2.490576
    42  H    8.736150   7.165559   2.534092   3.092854   2.490375
    43  H    6.228158   4.870679   2.655870   2.740397   4.003323
    44  H    9.220905   7.062149   4.760790   4.715563   5.002291
    45  H    8.207499   5.818706   5.973682   5.946214   6.761833
    46  O    6.814825   4.864727   8.188134   8.178153   9.472473
    47  H    7.698533   5.828310   8.812528   8.631490  10.000357
    48  H    6.748665   4.751276   8.734503   8.875515  10.073759
    49  Ca   5.582607   3.806517   5.989754   6.016157   7.360642
                   41         42         43         44         45
    41  H    0.000000
    42  H    1.760776   0.000000
    43  H    3.839402   3.777726   0.000000
    44  H    2.855140   2.927821   4.217830   0.000000
    45  H    4.932513   4.963395   4.250070   2.553029   0.000000
    46  O    8.315279   8.322320   5.643227   6.626178   4.220554
    47  H    8.723300   8.897601   6.225550   7.034648   4.603849
    48  H    8.918838   8.777727   6.279579   7.048893   4.591336
    49  Ca   6.602970   6.576428   3.394417   5.582939   3.816340
                   46         47         48         49
    46  O    0.000000
    47  H    0.979248   0.000000
    48  H    0.978780   1.591007   0.000000
    49  Ca   2.390854   3.045533   3.085593   0.000000
 Stoichiometry    C15H26CaN6O(2+)
 Framework group  C1[X(C15H26CaN6O)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.262822   -3.190985   -1.962880
      2          6           0        3.848813   -3.605182   -0.523963
      3          6           0        2.494722   -3.081375   -0.135191
      4          6           0        2.103632   -2.039035    0.690992
      5          7           0        1.296144   -3.585492   -0.658509
      6          6           0        0.246713   -2.864304   -0.160953
      7          7           0        0.697961   -1.900107    0.668766
      8          6           0        3.375405    3.739228   -2.320873
      9          6           0        3.672155    3.413982   -0.831923
     10          6           0        2.446074    3.018353   -0.055855
     11          6           0        1.930733    1.778568    0.285953
     12          7           0        1.520225    3.937945    0.455326
     13          6           0        0.504471    3.262129    1.072868
     14          7           0        0.715253    1.931836    0.991920
     15          6           0       -4.030263    0.260318   -3.524797
     16          6           0       -4.993259    0.088523   -2.331092
     17          6           0       -4.278279   -0.022811   -1.010711
     18          6           0       -2.937967    0.060143   -0.668120
     19          7           0       -4.939481   -0.249609    0.205236
     20          6           0       -4.022049   -0.297800    1.217830
     21          7           0       -2.779111   -0.112424    0.727175
     22          1           0        5.259758   -3.583171   -2.190171
     23          1           0        4.294718   -2.100098   -2.067510
     24          1           0        3.571490   -3.587459   -2.717374
     25          1           0        4.585908   -3.224826    0.191674
     26          1           0        3.867924   -4.700064   -0.436115
     27          1           0        2.738068   -1.411314    1.298310
     28          1           0        1.222983   -4.369216   -1.298349
     29          1           0       -0.785135   -3.059960   -0.408931
     30          1           0        2.937622    2.875387   -2.834682
     31          1           0        4.304426    4.006948   -2.835616
     32          1           0        2.683240    4.584410   -2.422589
     33          1           0        4.394645    2.591820   -0.778221
     34          1           0        4.152911    4.278914   -0.354906
     35          1           0        2.348588    0.810175    0.059086
     36          1           0        1.598676    4.946874    0.383918
     37          1           0       -0.332747    3.749775    1.547762
     38          1           0       -3.432061    1.175030   -3.429639
     39          1           0       -3.351964   -0.596717   -3.619762
     40          1           0       -4.601343    0.335624   -4.455491
     41          1           0       -5.610859   -0.807917   -2.486694
     42          1           0       -5.687127    0.941013   -2.297587
     43          1           0       -2.103711    0.240429   -1.328293
     44          1           0       -5.942435   -0.358947    0.313362
     45          1           0       -4.283873   -0.463389    2.251459
     46          8           0       -0.454743   -0.434437    4.026281
     47          1           0       -0.318242   -1.316589    4.428899
     48          1           0       -0.489150    0.234282    4.740172
     49         20           0       -0.535183   -0.049453    1.667997
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1811142      0.1332725      0.1079900

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.43328 -14.60481 -14.60428 -14.60261 -14.56568
 Alpha  occ. eigenvalues --  -14.56534 -14.56365 -10.48156 -10.48113 -10.47900
 Alpha  occ. eigenvalues --  -10.44796 -10.44770 -10.44507 -10.42633 -10.42606
 Alpha  occ. eigenvalues --  -10.42348 -10.38425 -10.38276 -10.38144 -10.34896
 Alpha  occ. eigenvalues --  -10.34874 -10.34550  -2.02104  -1.32153  -1.31226
 Alpha  occ. eigenvalues --   -1.31131  -1.29247  -1.24342  -1.24280  -1.24088
 Alpha  occ. eigenvalues --   -1.10135  -1.10051  -1.09872  -0.99660  -0.99559
 Alpha  occ. eigenvalues --   -0.99330  -0.92829  -0.92802  -0.92584  -0.84233
 Alpha  occ. eigenvalues --   -0.83989  -0.83920  -0.83526  -0.82468  -0.82372
 Alpha  occ. eigenvalues --   -0.82196  -0.81072  -0.80705  -0.79956  -0.74941
 Alpha  occ. eigenvalues --   -0.74874  -0.74623  -0.69226  -0.67624  -0.67258
 Alpha  occ. eigenvalues --   -0.67194  -0.66313  -0.65969  -0.65625  -0.64657
 Alpha  occ. eigenvalues --   -0.64517  -0.63913  -0.63020  -0.62901  -0.62778
 Alpha  occ. eigenvalues --   -0.62084  -0.61487  -0.61255  -0.60297  -0.56839
 Alpha  occ. eigenvalues --   -0.56436  -0.55960  -0.55071  -0.54678  -0.54641
 Alpha  occ. eigenvalues --   -0.53650  -0.53477  -0.53208  -0.53001  -0.52515
 Alpha  occ. eigenvalues --   -0.52181  -0.51281  -0.51176  -0.51038  -0.44768
 Alpha  occ. eigenvalues --   -0.44635  -0.44401
 Alpha virt. eigenvalues --   -0.24543  -0.21223  -0.21081  -0.20874  -0.18935
 Alpha virt. eigenvalues --   -0.18366  -0.17873  -0.17267  -0.16870  -0.16829
 Alpha virt. eigenvalues --   -0.12541  -0.11552  -0.11299  -0.10995  -0.10697
 Alpha virt. eigenvalues --   -0.09559  -0.08432  -0.07666  -0.07025  -0.06916
 Alpha virt. eigenvalues --   -0.06542  -0.05596  -0.05185  -0.04946  -0.04281
 Alpha virt. eigenvalues --   -0.03510  -0.02959  -0.02374  -0.02040  -0.01393
 Alpha virt. eigenvalues --   -0.01379  -0.00567  -0.00017   0.00351   0.00915
 Alpha virt. eigenvalues --    0.01232   0.01497   0.02803   0.02903   0.02988
 Alpha virt. eigenvalues --    0.03406   0.03490   0.03747   0.04115   0.04176
 Alpha virt. eigenvalues --    0.04921   0.05495   0.05703   0.06016   0.06314
 Alpha virt. eigenvalues --    0.06434   0.07226   0.07719   0.09838   0.10250
 Alpha virt. eigenvalues --    0.10627   0.11007   0.11297   0.11697   0.11874
 Alpha virt. eigenvalues --    0.12384   0.12716   0.13045   0.13496   0.13959
 Alpha virt. eigenvalues --    0.14263   0.14799   0.15366   0.15647   0.16330
 Alpha virt. eigenvalues --    0.16947   0.17437   0.17747   0.18901   0.19068
 Alpha virt. eigenvalues --    0.19664   0.20403   0.20755   0.22236   0.23037
 Alpha virt. eigenvalues --    0.23685   0.24472   0.25022   0.25508   0.25872
 Alpha virt. eigenvalues --    0.26763   0.26830   0.27590   0.28106   0.28496
 Alpha virt. eigenvalues --    0.29067   0.29279   0.30131   0.30635   0.31319
 Alpha virt. eigenvalues --    0.31803   0.32779   0.33102   0.33805   0.34030
 Alpha virt. eigenvalues --    0.34937   0.36492   0.37077   0.38432   0.40110
 Alpha virt. eigenvalues --    0.40495   0.41219   0.42256   0.43088   0.44611
 Alpha virt. eigenvalues --    0.46055   0.46535   0.48076   0.49162   0.52705
 Alpha virt. eigenvalues --    0.54097   0.55317   0.56615   0.57418   0.60439
 Alpha virt. eigenvalues --    0.61281   0.63287   0.64657   0.65412   0.65953
 Alpha virt. eigenvalues --    0.67908   0.68489   0.69112   0.69478   0.70154
 Alpha virt. eigenvalues --    0.71824   0.74757   0.75717   0.77837   0.85395
 Alpha virt. eigenvalues --    0.86298   0.87076   0.89872   0.90727   0.92295
 Alpha virt. eigenvalues --    0.93074   0.93738   0.94308   0.94802   0.95040
 Alpha virt. eigenvalues --    0.95831   0.96898   0.97485   0.97649   0.97854
 Alpha virt. eigenvalues --    0.98092   0.98957   0.98980   0.99519   0.99669
 Alpha virt. eigenvalues --    1.00201   1.00833   1.07245   1.09709   1.11779
 Alpha virt. eigenvalues --    1.14388   1.18171   1.19772   1.20399   1.26903
 Alpha virt. eigenvalues --    1.30353   1.30527   1.34408   1.36360   1.37550
 Alpha virt. eigenvalues --    1.39052   1.48010   1.49242   1.52298   8.71827
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.311475   0.324376  -0.072902  -0.010884  -0.001863   0.000564
     2  C    0.324376   5.249698   0.321656  -0.048926  -0.036477   0.003629
     3  C   -0.072902   0.321656   4.746971   0.509694   0.372214  -0.095389
     4  C   -0.010884  -0.048926   0.509694   5.427175  -0.062834  -0.211138
     5  N   -0.001863  -0.036477   0.372214  -0.062834   6.482806   0.446172
     6  C    0.000564   0.003629  -0.095389  -0.211138   0.446172   5.147937
     7  N   -0.000458   0.002886  -0.106782   0.411894  -0.094977   0.502447
     8  C    0.000000   0.000000   0.000000   0.000006   0.000000   0.000000
     9  C    0.000000   0.000000   0.000001   0.000006   0.000000  -0.000001
    10  C   -0.000004   0.000001  -0.000003   0.000358  -0.000003  -0.000004
    11  C    0.000039   0.000031   0.000319   0.003252  -0.000093   0.000190
    12  N    0.000000   0.000000   0.000000  -0.000006   0.000000   0.000000
    13  C    0.000000   0.000000   0.000004   0.000121   0.000000  -0.000002
    14  N    0.000000  -0.000001  -0.000107   0.000012   0.000004  -0.000199
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000004
    16  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000010
    17  C    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000090
    18  C    0.000000   0.000000  -0.000019   0.000023  -0.000004   0.000317
    19  N    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000037
    20  C    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000109
    21  N    0.000000   0.000000   0.000012  -0.000134   0.000018   0.001785
    22  H    0.373190  -0.027340   0.005346  -0.000085   0.000073  -0.000002
    23  H    0.375604  -0.037782  -0.002498   0.002237  -0.000305  -0.000022
    24  H    0.375195  -0.035241  -0.004397   0.000248   0.002315   0.000070
    25  H   -0.035583   0.379603  -0.032445  -0.000795   0.002902   0.000114
    26  H   -0.039553   0.361683  -0.018334   0.002362  -0.005539   0.000616
    27  H    0.000393  -0.001990  -0.012899   0.333813   0.002029   0.006433
    28  H    0.000389  -0.004018  -0.012477   0.009346   0.295372  -0.029462
    29  H   -0.000005  -0.000356  -0.002421   0.005722  -0.021581   0.331905
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000019   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000011  -0.000021   0.000436   0.004228  -0.000008   0.000130
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000002   0.000000  -0.000047
    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000005
    46  O    0.000000   0.000000  -0.000045  -0.000235   0.000001  -0.000118
    47  H    0.000000   0.000000   0.000004   0.000023   0.000000  -0.000022
    48  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000001
    49  Ca   0.000088  -0.001610   0.000647   0.003956   0.001366  -0.004026
               7          8          9         10         11         12
     1  C   -0.000458   0.000000   0.000000  -0.000004   0.000039   0.000000
     2  C    0.002886   0.000000   0.000000   0.000001   0.000031   0.000000
     3  C   -0.106782   0.000000   0.000001  -0.000003   0.000319   0.000000
     4  C    0.411894   0.000006   0.000006   0.000358   0.003252  -0.000006
     5  N   -0.094977   0.000000   0.000000  -0.000003  -0.000093   0.000000
     6  C    0.502447   0.000000  -0.000001  -0.000004   0.000190   0.000000
     7  N    6.739588   0.000000  -0.000004   0.000060   0.001894   0.000001
     8  C    0.000000   5.310707   0.324213  -0.072409  -0.010849  -0.002927
     9  C   -0.000004   0.324213   5.247323   0.321881  -0.053080  -0.034581
    10  C    0.000060  -0.072409   0.321881   4.765074   0.501343   0.374992
    11  C    0.001894  -0.010849  -0.053080   0.501343   5.408768  -0.060657
    12  N    0.000001  -0.002927  -0.034581   0.374992  -0.060657   6.467818
    13  C   -0.000127   0.000380   0.005034  -0.092383  -0.218630   0.450388
    14  N   -0.003338  -0.000366   0.002385  -0.106173   0.400761  -0.094819
    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    32  H    0.000000   0.376769  -0.036392  -0.003055   0.000332   0.001734
    33  H    0.000000  -0.036129   0.379618  -0.032589  -0.000269   0.002545
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    35  H   -0.000431   0.000277  -0.001788  -0.013513   0.342600   0.001978
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    49  Ca   0.014433  -0.000017  -0.001882  -0.001842   0.006275   0.000908
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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     6  C   -0.000002  -0.000199  -0.000004   0.000010   0.000090   0.000317
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    44  H    0.000000   0.000000   0.000087  -0.002840  -0.013414   0.009188
    45  H   -0.000001   0.000000   0.000002  -0.000229  -0.002025   0.005316
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    49  Ca  -0.004798   0.022019   0.000831  -0.002244  -0.000979   0.006655
              19         20         21         22         23         24
     1  C    0.000000   0.000000   0.000000   0.373190   0.375604   0.375195
     2  C    0.000000   0.000000   0.000000  -0.027340  -0.037782  -0.035241
     3  C    0.000000   0.000000   0.000012   0.005346  -0.002498  -0.004397
     4  C    0.000000  -0.000004  -0.000134  -0.000085   0.002237   0.000248
     5  N    0.000000   0.000000   0.000018   0.000073  -0.000305   0.002315
     6  C   -0.000037   0.000109   0.001785  -0.000002  -0.000022   0.000070
     7  N    0.000003  -0.000237  -0.003337   0.000001  -0.000060   0.000006
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
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    29  H    0.000004  -0.000026  -0.000181   0.000000   0.000000   0.000002
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    44  H    0.295809  -0.028289   0.006124   0.000000   0.000000   0.000000
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    49  Ca   0.000820  -0.003681   0.014994  -0.000029   0.000426   0.000065
              25         26         27         28         29         30
     1  C   -0.035583  -0.039553   0.000393   0.000389  -0.000005   0.000000
     2  C    0.379603   0.361683  -0.001990  -0.004018  -0.000356   0.000000
     3  C   -0.032445  -0.018334  -0.012899  -0.012477  -0.002421   0.000000
     4  C   -0.000795   0.002362   0.333813   0.009346   0.005722   0.000000
     5  N    0.002902  -0.005539   0.002029   0.295372  -0.021581   0.000000
     6  C    0.000114   0.000616   0.006433  -0.029462   0.331905   0.000000
     7  N    0.000214  -0.000243  -0.018492   0.005989  -0.014436   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.376582
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.037252
    10  C    0.000000   0.000000   0.000017   0.000000   0.000000  -0.003370
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    25  H    0.479187  -0.023274   0.000690   0.000055   0.000001   0.000000
    26  H   -0.023274   0.493765   0.000061   0.000508   0.000000   0.000000
    27  H    0.000690   0.000061   0.411245  -0.000054  -0.000059   0.000000
    28  H    0.000055   0.000508  -0.000054   0.368488   0.000815   0.000000
    29  H    0.000001   0.000000  -0.000059   0.000815   0.417913   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.493872
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.018600
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.021197
    33  H    0.000000   0.000000  -0.000002   0.000000   0.000000  -0.003044
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.003122
    35  H    0.000002   0.000000  -0.000799   0.000000   0.000000   0.000000
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    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Ca   0.000197   0.000309   0.000437   0.000180   0.003448   0.000429
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000011   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000  -0.000021   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000436   0.000000
     4  C    0.000000   0.000000   0.000019   0.000000   0.004228   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000  -0.000008   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000130   0.000000
     7  N    0.000000   0.000000   0.000000   0.000000  -0.000431   0.000000
     8  C    0.372410   0.376769  -0.036129  -0.039481   0.000277   0.000209
     9  C   -0.027238  -0.036392   0.379618   0.361536  -0.001788  -0.004138
    10  C    0.005619  -0.003055  -0.032589  -0.018071  -0.013513  -0.012994
    11  C   -0.000081   0.000332  -0.000269   0.002963   0.342600   0.009382
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    13  C    0.000000   0.000001   0.000107   0.000592   0.006104  -0.028888
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    15  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H   -0.018600  -0.021197  -0.003044   0.003122   0.000000   0.000018
    31  H    0.445101  -0.018357  -0.002130  -0.002225   0.000001  -0.000019
    32  H   -0.018357   0.496731   0.002921  -0.002929   0.000000   0.000171
    33  H   -0.002130   0.002921   0.485246  -0.024374   0.000551   0.000050
    34  H   -0.002225  -0.002929  -0.024374   0.497855   0.000063   0.000780
    35  H    0.000001   0.000000   0.000551   0.000063   0.403327  -0.000051
    36  H   -0.000019   0.000171   0.000050   0.000780  -0.000051   0.367569
    37  H    0.000000   0.000001   0.000001  -0.000001  -0.000054   0.000955
    38  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    44  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
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    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Ca  -0.000038   0.000089   0.000260   0.000328   0.000932   0.000235
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
     7  N   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     8  C   -0.000004   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C   -0.000336   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.002033   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.005556   0.000000   0.000000   0.000000   0.000000   0.000000
    12  N   -0.020717   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.333612   0.000000   0.000000   0.000000   0.000000   0.000000
    14  N   -0.014120   0.000000   0.000000   0.000000   0.000000   0.000000
    15  C    0.000000   0.374948   0.374810   0.367305  -0.036437  -0.035606
    16  C    0.000000  -0.034021  -0.034520  -0.022763   0.367610   0.369603
    17  C   -0.000003  -0.006292  -0.005943   0.004278  -0.022474  -0.024560
    18  C   -0.000033   0.005014   0.004503  -0.000216   0.000877  -0.000527
    19  N    0.000000   0.000005   0.000001  -0.000071  -0.003724  -0.003535
    20  C    0.000000   0.000015   0.000016   0.000004   0.000667   0.000663
    21  N   -0.000006  -0.000002  -0.000014  -0.000006  -0.000129  -0.000103
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H   -0.000054   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000955   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.418582   0.000000   0.000000   0.000000   0.000000   0.000000
    38  H    0.000000   0.499026  -0.024066  -0.018992   0.003037  -0.003458
    39  H    0.000000  -0.024066   0.503327  -0.018916  -0.003496   0.003053
    40  H    0.000000  -0.018992  -0.018916   0.447764  -0.001684  -0.001652
    41  H    0.000000   0.003037  -0.003496  -0.001684   0.491072  -0.029934
    42  H    0.000000  -0.003458   0.003053  -0.001652  -0.029934   0.485472
    43  H    0.000001   0.000176  -0.000043   0.000013   0.000099   0.000095
    44  H    0.000000   0.000001   0.000001  -0.000002   0.000338   0.000141
    45  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    46  O    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Ca   0.002837   0.000450   0.000506  -0.000042   0.000199   0.000275
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000045   0.000004   0.000000
     4  C    0.000002   0.000000   0.000000  -0.000235   0.000023  -0.000001
     5  N    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
     6  C   -0.000047   0.000000  -0.000005  -0.000118  -0.000022   0.000001
     7  N   -0.000037   0.000000   0.000000  -0.001339  -0.000061   0.000010
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000006   0.000000   0.000000  -0.000029   0.000000   0.000000
    11  C    0.000021   0.000000   0.000000  -0.000170  -0.000002  -0.000006
    12  N    0.000001   0.000000   0.000000   0.000001   0.000000   0.000000
    13  C   -0.000051   0.000000  -0.000001  -0.000163   0.000001  -0.000014
    14  N   -0.000073   0.000000   0.000000  -0.001054  -0.000005  -0.000061
    15  C    0.002099   0.000087   0.000002   0.000000   0.000000   0.000000
    16  C   -0.002226  -0.002840  -0.000229   0.000000   0.000000   0.000000
    17  C   -0.012554  -0.013414  -0.002025  -0.000002   0.000000   0.000000
    18  C    0.342023   0.009188   0.005316  -0.000002  -0.000001  -0.000001
    19  N    0.001848   0.295809  -0.021277   0.000001   0.000000   0.000000
    20  C    0.005733  -0.028289   0.335657  -0.000091  -0.000005  -0.000003
    21  N   -0.021326   0.006124  -0.014386  -0.001243  -0.000019  -0.000016
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000  -0.000016  -0.000003   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H   -0.000043   0.000000   0.000001   0.000002   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    34  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000002   0.000000   0.000000   0.000008   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000001   0.000000   0.000000   0.000002   0.000000  -0.000001
    38  H    0.000176   0.000001   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000043   0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000013  -0.000002   0.000000   0.000000   0.000000   0.000000
    41  H    0.000099   0.000338   0.000000   0.000000   0.000000   0.000000
    42  H    0.000095   0.000141   0.000000   0.000000   0.000000   0.000000
    43  H    0.413749  -0.000054  -0.000059  -0.000001   0.000000   0.000000
    44  H   -0.000054   0.365286   0.001026   0.000000   0.000000   0.000000
    45  H   -0.000059   0.001026   0.416840  -0.000019   0.000000   0.000000
    46  O   -0.000001   0.000000  -0.000019   8.235905   0.276047   0.276934
    47  H    0.000000   0.000000   0.000000   0.276047   0.292676  -0.022131
    48  H    0.000000   0.000000   0.000000   0.276934  -0.022131   0.292885
    49  Ca   0.002285   0.000215   0.002831   0.045116  -0.002193  -0.001763
              49
     1  C    0.000088
     2  C   -0.001610
     3  C    0.000647
     4  C    0.003956
     5  N    0.001366
     6  C   -0.004026
     7  N    0.014433
     8  C   -0.000017
     9  C   -0.001882
    10  C   -0.001842
    11  C    0.006275
    12  N    0.000908
    13  C   -0.004798
    14  N    0.022019
    15  C    0.000831
    16  C   -0.002244
    17  C   -0.000979
    18  C    0.006655
    19  N    0.000820
    20  C   -0.003681
    21  N    0.014994
    22  H   -0.000029
    23  H    0.000426
    24  H    0.000065
    25  H    0.000197
    26  H    0.000309
    27  H    0.000437
    28  H    0.000180
    29  H    0.003448
    30  H    0.000429
    31  H   -0.000038
    32  H    0.000089
    33  H    0.000260
    34  H    0.000328
    35  H    0.000932
    36  H    0.000235
    37  H    0.002837
    38  H    0.000450
    39  H    0.000506
    40  H   -0.000042
    41  H    0.000199
    42  H    0.000275
    43  H    0.002285
    44  H    0.000215
    45  H    0.002831
    46  O    0.045116
    47  H   -0.002193
    48  H   -0.001763
    49  Ca   8.262993
 Mulliken charges:
               1
     1  C   -0.600075
     2  C   -0.449801
     3  C    0.403413
     4  C   -0.379453
     5  N   -0.381590
     6  C   -0.102042
     7  N   -0.435050
     8  C   -0.599372
     9  C   -0.445309
    10  C    0.389158
    11  C   -0.341327
    12  N   -0.376943
    13  C   -0.109934
    14  N   -0.441226
    15  C   -0.610944
    16  C   -0.416955
    17  C    0.356415
    18  C   -0.324957
    19  N   -0.370589
    20  C   -0.110082
    21  N   -0.456842
    22  H    0.249089
    23  H    0.204879
    24  H    0.197948
    25  H    0.231201
    26  H    0.229606
    27  H    0.280057
    28  H    0.364382
    29  H    0.279031
    30  H    0.207154
    31  H    0.245507
    32  H    0.203176
    33  H    0.226997
    34  H    0.225395
    35  H    0.275720
    36  H    0.365064
    37  H    0.275760
    38  H    0.204158
    39  H    0.200781
    40  H    0.244980
    41  H    0.233979
    42  H    0.240073
    43  H    0.268373
    44  H    0.366385
    45  H    0.276329
    46  O   -0.829489
    47  H    0.455691
    48  H    0.454165
    49  Ca   1.627112
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.051842
     2  C    0.011005
     3  C    0.403413
     4  C   -0.099397
     5  N   -0.017207
     6  C    0.176990
     7  N   -0.435050
     8  C    0.056466
     9  C    0.007082
    10  C    0.389158
    11  C   -0.065606
    12  N   -0.011879
    13  C    0.165826
    14  N   -0.441226
    15  C    0.038975
    16  C    0.057097
    17  C    0.356415
    18  C   -0.056584
    19  N   -0.004204
    20  C    0.166246
    21  N   -0.456842
    46  O    0.080367
    49  Ca   1.627112
 Electronic spatial extent (au):  <R**2>=          11339.8698
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.1827    Y=             -0.4491    Z=              7.5004  Tot=              8.5996
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -41.1327   YY=            -63.1942   ZZ=            -79.1818
   XY=              3.6430   XZ=             -9.1663   YZ=              6.0376
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             20.0369   YY=             -2.0246   ZZ=            -18.0122
   XY=              3.6430   XZ=             -9.1663   YZ=              6.0376
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -256.8108  YYY=             60.7419  ZZZ=            223.4370  XYY=            147.8953
  XXY=            -27.2915  XXZ=            -52.2732  XZZ=            -66.6131  YZZ=            -22.7578
  YYZ=            -21.3702  XYZ=              8.1931
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4781.0205 YYYY=          -3231.1362 ZZZZ=          -1311.0037 XXXY=             38.3662
 XXXZ=            -34.1933 YYYX=            100.3493 YYYZ=            241.0694 ZZZX=            -49.9425
 ZZZY=            -97.2066 XXYY=          -1603.0202 XXZZ=          -1366.6525 YYZZ=          -1075.2618
 XXYZ=            -33.8032 YYXZ=           -163.7584 ZZXY=             -8.5532
 N-N= 1.877891186165D+03 E-N=-6.095156380740D+03  KE= 9.980585740064D+02
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C15H26Ca1N6O1(2+)\LONG\28
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\5h8x\\2,1\C,-3.384
 1994447,-2.6480906037,3.0758475561\C,-3.3414086842,-3.1765435955,1.615
 5904599\C,-2.0878613366,-2.7765631718,0.8891502633\C,-1.8417565601,-1.
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 0.1127473064,-2.7220338709,0.3835088439\N,-0.464116932,-1.7789835813,-
 0.3908414297\C,-2.045981139,4.2084327368,2.7006453462\C,-2.6997905397,
 3.8171191313,1.347787874\C,-1.7130156583,3.2878652441,0.3436734172\C,-
 1.3628156198,1.9957382576,-0.0130370476\N,-0.8812821588,4.1056311347,-
 0.4332614042\C,-0.0776088517,3.3221745332,-1.2143807028\N,-0.338834852
 1,2.0179103804,-0.9878415726\C,5.2265573837,0.279559997,2.4354854977\C
 ,5.8732318001,-0.0327361612,1.0694371377\C,4.8648753787,-0.1706578158,
 -0.0401539198\C,3.488551758,-0.0113019891,-0.0722058867\N,5.2102696,-0
 .5171449659,-1.3546124928\C,4.0807509499,-0.559106761,-2.123882905\N,2
 .999111932,-0.2550191376,-1.3771630667\H,-4.3212281011,-2.9526060539,3
 .553966793\H,-3.3288569761,-1.5534655515,3.1029051299\H,-2.5596006245,
 -3.0478526597,3.679685554\H,-4.2022842752,-2.7871835351,1.0611453195\H
 ,-3.4425784073,-4.2704413699,1.6167908356\H,-2.5636743184,-1.181969752
 6,-0.5717124895\H,-0.6550891305,-4.0814196568,1.8236579175\H,1.1611628
 077,-2.9768669393,0.4027618528\H,-1.5501754073,3.3473796392,3.16393567
 16\H,-2.8125898035,4.5731613615,3.3927413688\H,-1.3023692418,5.0057282
 971,2.577623166\H,-3.4603350478,3.04781414,1.5226230119\H,-3.228669146
 9,4.684576937,0.9299570845\H,-1.7704896889,1.0755229131,0.3753728075\H
 ,-0.8835335415,5.1200531133,-0.4216507264\H,0.6520379753,3.7185090566,
 -1.9034301787\H,4.6755559045,1.2279357292,2.4114196778\H,4.5416082123,
 -0.5187798064,2.7471177324\H,6.0022880043,0.3687507978,3.2024814308\H,
 6.4581990638,-0.9607139854,1.1463596315\H,6.5873717746,0.7636239857,0.
 8142350621\H,2.8428952617,0.2682003996,0.7459144231\H,6.1524772346,-0.
 705242044,-1.6808466686\H,4.0844420394,-0.8047733548,-3.1745941391\O,-
 0.0450486041,-0.6042361904,-4.0232197829\H,-0.3215216765,-1.496652548,
 -4.3166172306\H,-0.1402085215,0.0163317888,-4.7741192772\Ca,0.60492792
 89,-0.0857653903,-1.7815901665\\Version=ES64L-G09RevD.01\State=1-A\HF=
 -1027.1194426\RMSD=4.526e-09\RMSF=1.453e-06\Dipole=0.8991967,-0.471795
 3,-3.2273621\Quadrupole=9.8019272,-1.5454399,-8.2564873,-5.2655441,-12
 .3278071,-3.5594377\PG=C01 [X(C15H26Ca1N6O1)]\\@


 THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES.
                     SHAKESPEARE
 Job cpu time:       0 days  3 hours 55 minutes 28.0 seconds.
 File lengths (MBytes):  RWF=     45 Int=      0 D2E=      0 Chk=      8 Scr=      1
 Normal termination of Gaussian 09 at Tue Apr 28 14:18:24 2020.
